# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6bdd5ca6-4a9a-45c2-919a-0bdc72af6870/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 NaInP2O7 / P2_1/c (14) / materials id 6290](https://mdr.nims.go.jp/datasets/ac979683-58ed-45be-9c18-f4eaa5f7e2b4) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 7.528160850000000, 0.000000000000000, -0.010159600000000 ] # a - [ 0.000000000000000, 8.202712699999999, 0.000000000000000 ] # b - [ -3.705719980000000, 0.000000000000000, 9.139319230000000 ] # c points: - symbol: O # 1 coordinates: [ 0.625387410000000, 0.891166050000000, 0.894065240000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.968394970000000, 0.411150630000000, 0.627174160000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.031605030000000, 0.911150630000000, 0.872825840000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.031605030000000, 0.588849370000000, 0.372825840000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.968394970000000, 0.088849370000000, 0.127174160000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.128705760000000, 0.164529000000000, 0.566198880000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.871294240000000, 0.664529000000000, 0.933801120000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.871294240000000, 0.835471000000000, 0.433801120000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.818558790000000, 0.371090550000000, 0.092286920000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.181441210000000, 0.871090550000000, 0.407713080000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.181441210000000, 0.628909450000000, 0.907713080000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.818558790000000, 0.128909450000000, 0.592286920000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.824199530000000, 0.223500400000000, 0.873535910000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.175800470000000, 0.723500400000000, 0.626464090000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.175800470000000, 0.776499600000000, 0.126464090000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.824199530000000, 0.276499600000000, 0.373535910000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.300512540000000, 0.211923440000000, 0.386868910000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.699487460000000, 0.711923440000000, 0.113131090000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.699487460000000, 0.788076560000000, 0.613131090000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.540135630000000, 0.588064490000000, 0.854170000000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.374612590000000, 0.108833950000000, 0.105934760000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.625387410000000, 0.608833950000000, 0.394065240000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.300512540000000, 0.288076560000000, 0.886868910000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.374612590000000, 0.391166050000000, 0.605934760000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.540135630000000, 0.911935510000000, 0.354170000000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.459864370000000, 0.411935510000000, 0.145830000000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.459864370000000, 0.088064490000000, 0.645830000000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.128705760000000, 0.335471000000000, 0.066198880000000 ] mass: 15.999400 - symbol: Na # 29 coordinates: [ 0.714735980000000, 0.478020110000000, 0.713357000000000 ] mass: 22.989769 - symbol: Na # 30 coordinates: [ 0.714735980000000, 0.021979890000000, 0.213357000000000 ] mass: 22.989769 - symbol: Na # 31 coordinates: [ 0.285264020000000, 0.978020110000000, 0.786643000000000 ] mass: 22.989769 - symbol: Na # 32 coordinates: [ 0.285264020000000, 0.521979890000000, 0.286643000000000 ] mass: 22.989769 - symbol: P # 33 coordinates: [ 0.672950530000000, 0.715892390000000, 0.951871210000000 ] mass: 30.973762 - symbol: P # 34 coordinates: [ 0.925065280000000, 0.247924970000000, 0.038475140000000 ] mass: 30.973762 - symbol: P # 35 coordinates: [ 0.074934720000000, 0.747924970000000, 0.461524860000000 ] mass: 30.973762 - symbol: P # 36 coordinates: [ 0.074934720000000, 0.752075030000000, 0.961524860000000 ] mass: 30.973762 - symbol: P # 37 coordinates: [ 0.925065280000000, 0.252075030000000, 0.538475140000000 ] mass: 30.973762 - symbol: P # 38 coordinates: [ 0.327049470000000, 0.284107610000000, 0.048128790000000 ] mass: 30.973762 - symbol: P # 39 coordinates: [ 0.327049470000000, 0.215892390000000, 0.548128790000000 ] mass: 30.973762 - symbol: P # 40 coordinates: [ 0.672950530000000, 0.784107610000000, 0.451871210000000 ] mass: 30.973762 - symbol: In # 41 coordinates: [ 0.253447580000000, 0.503446560000000, 0.750658650000000 ] mass: 114.818000 - symbol: In # 42 coordinates: [ 0.746552420000000, 0.003446560000000, 0.749341350000000 ] mass: 114.818000 - symbol: In # 43 coordinates: [ 0.746552420000000, 0.496553440000000, 0.249341350000000 ] mass: 114.818000 - symbol: In # 44 coordinates: [ 0.253447580000000, 0.996553440000000, 0.250658650000000 ] mass: 114.818000 reciprocal_lattice: # without 2pi - [ 0.132907295687570, 0.000000000000000, 0.053889924262685 ] # a* - [ 0.000000000000000, 0.121910889308606, 0.000000000000000 ] # b* - [ 0.000147744588769, 0.000000000000000, 0.109477246050255 ] # c*unit_cell: lattice: - [ 7.528160850000000, 0.000000000000000, -0.010159600000000 ] # a - [ 0.000000000000000, 8.202712699999999, 0.000000000000000 ] # b - [ -3.705719980000000, 0.000000000000000, 9.139319230000000 ] # c points: - symbol: O # 1 coordinates: [ 0.625387410000000, 0.891166050000000, 0.894065240000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.968394970000000, 0.411150630000000, 0.627174160000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.031605030000000, 0.911150630000000, 0.872825840000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.031605030000000, 0.588849370000000, 0.372825840000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.968394970000000, 0.088849370000000, 0.127174160000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.128705760000000, 0.164529000000000, 0.566198880000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.871294240000000, 0.664529000000000, 0.933801120000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.871294240000000, 0.835471000000000, 0.433801120000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.818558790000000, 0.371090550000000, 0.092286920000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.181441210000000, 0.871090550000000, 0.407713080000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.181441210000000, 0.628909450000000, 0.907713080000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.818558790000000, 0.128909450000000, 0.592286920000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.824199530000000, 0.223500400000000, 0.873535910000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.175800470000000, 0.723500400000000, 0.626464090000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.175800470000000, 0.776499600000000, 0.126464090000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.824199530000000, 0.276499600000000, 0.373535910000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.300512540000000, 0.211923440000000, 0.386868910000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.699487460000000, 0.711923440000000, 0.113131090000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.699487460000000, 0.788076560000000, 0.613131090000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.540135630000000, 0.588064490000000, 0.854170000000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.374612590000000, 0.108833950000000, 0.105934760000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.625387410000000, 0.608833950000000, 0.394065240000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.300512540000000, 0.288076560000000, 0.886868910000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.374612590000000, 0.391166050000000, 0.605934760000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.540135630000000, 0.911935510000000, 0.354170000000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.459864370000000, 0.411935510000000, 0.145830000000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.459864370000000, 0.088064490000000, 0.645830000000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.128705760000000, 0.335471000000000, 0.066198880000000 ] mass: 15.999400 reduced_to: 28 - symbol: Na # 29 coordinates: [ 0.714735980000000, 0.478020110000000, 0.713357000000000 ] mass: 22.989769 reduced_to: 29 - symbol: Na # 30 coordinates: [ 0.714735980000000, 0.021979890000000, 0.213357000000000 ] mass: 22.989769 reduced_to: 30 - symbol: Na # 31 coordinates: [ 0.285264020000000, 0.978020110000000, 0.786643000000000 ] mass: 22.989769 reduced_to: 31 - symbol: Na # 32 coordinates: [ 0.285264020000000, 0.521979890000000, 0.286643000000000 ] mass: 22.989769 reduced_to: 32 - symbol: P # 33 coordinates: [ 0.672950530000000, 0.715892390000000, 0.951871210000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 34 coordinates: [ 0.925065280000000, 0.247924970000000, 0.038475140000000 ] mass: 30.973762 reduced_to: 34 - symbol: P # 35 coordinates: [ 0.074934720000000, 0.747924970000000, 0.461524860000000 ] mass: 30.973762 reduced_to: 35 - symbol: P # 36 coordinates: [ 0.074934720000000, 0.752075030000000, 0.961524860000000 ] mass: 30.973762 reduced_to: 36 - symbol: P # 37 coordinates: [ 0.925065280000000, 0.252075030000000, 0.538475140000000 ] mass: 30.973762 reduced_to: 37 - symbol: P # 38 coordinates: [ 0.327049470000000, 0.284107610000000, 0.048128790000000 ] mass: 30.973762 reduced_to: 38 - symbol: P # 39 coordinates: [ 0.327049470000000, 0.215892390000000, 0.548128790000000 ] mass: 30.973762 reduced_to: 39 - symbol: P # 40 coordinates: [ 0.672950530000000, 0.784107610000000, 0.451871210000000 ] mass: 30.973762 reduced_to: 40 - symbol: In # 41 coordinates: [ 0.253447580000000, 0.503446560000000, 0.750658650000000 ] mass: 114.818000 reduced_to: 41 - symbol: In # 42 coordinates: [ 0.746552420000000, 0.003446560000000, 0.749341350000000 ] mass: 114.818000 reduced_to: 42 - symbol: In # 43 coordinates: [ 0.746552420000000, 0.496553440000000, 0.249341350000000 ] mass: 114.818000 reduced_to: 43 - symbol: In # 44 coordinates: [ 0.253447580000000, 0.996553440000000, 0.250658650000000 ] mass: 114.818000 reduced_to: 44supercell: lattice: - [ 15.056321700000000, 0.000000000000000, -0.020319200000000 ] # a - [ 0.000000000000000, 8.202712699999999, 0.000000000000000 ] # b - [ -3.705719980000000, 0.000000000000000, 9.139319230000000 ] # c points: - symbol: O # 1 coordinates: [ 0.312693705000000, 0.891166050000000, 0.894065240000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.812693705000000, 0.891166050000000, 0.894065240000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.484197485000000, 0.411150630000000, 0.627174160000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.984197485000000, 0.411150630000000, 0.627174160000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 5 coordinates: [ 0.015802515000000, 0.911150630000000, 0.872825840000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.515802515000000, 0.911150630000000, 0.872825840000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 7 coordinates: [ 0.015802515000000, 0.588849370000000, 0.372825840000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.515802515000000, 0.588849370000000, 0.372825840000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 9 coordinates: [ 0.484197485000000, 0.088849370000000, 0.127174160000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.984197485000000, 0.088849370000000, 0.127174160000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 11 coordinates: [ 0.064352880000000, 0.164529000000000, 0.566198880000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.564352880000000, 0.164529000000000, 0.566198880000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 13 coordinates: [ 0.435647120000000, 0.664529000000000, 0.933801120000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.935647120000000, 0.664529000000000, 0.933801120000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 15 coordinates: [ 0.435647120000000, 0.835471000000000, 0.433801120000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.935647120000000, 0.835471000000000, 0.433801120000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 17 coordinates: [ 0.409279395000000, 0.371090550000000, 0.092286920000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.909279395000000, 0.371090550000000, 0.092286920000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.090720605000000, 0.871090550000000, 0.407713080000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.590720605000000, 0.871090550000000, 0.407713080000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 21 coordinates: [ 0.090720605000000, 0.628909450000000, 0.907713080000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.590720605000000, 0.628909450000000, 0.907713080000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 23 coordinates: [ 0.409279395000000, 0.128909450000000, 0.592286920000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.909279395000000, 0.128909450000000, 0.592286920000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 25 coordinates: [ 0.412099765000000, 0.223500400000000, 0.873535910000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.912099765000000, 0.223500400000000, 0.873535910000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.087900235000000, 0.723500400000000, 0.626464090000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.587900235000000, 0.723500400000000, 0.626464090000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 29 coordinates: [ 0.087900235000000, 0.776499600000000, 0.126464090000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.587900235000000, 0.776499600000000, 0.126464090000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 31 coordinates: [ 0.412099765000000, 0.276499600000000, 0.373535910000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.912099765000000, 0.276499600000000, 0.373535910000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 33 coordinates: [ 0.150256270000000, 0.211923440000000, 0.386868910000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.650256270000000, 0.211923440000000, 0.386868910000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.349743730000000, 0.711923440000000, 0.113131090000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.849743730000000, 0.711923440000000, 0.113131090000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 37 coordinates: [ 0.349743730000000, 0.788076560000000, 0.613131090000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.849743730000000, 0.788076560000000, 0.613131090000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.270067815000000, 0.588064490000000, 0.854170000000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.770067815000000, 0.588064490000000, 0.854170000000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 41 coordinates: [ 0.187306295000000, 0.108833950000000, 0.105934760000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.687306295000000, 0.108833950000000, 0.105934760000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.312693705000000, 0.608833950000000, 0.394065240000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.812693705000000, 0.608833950000000, 0.394065240000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 45 coordinates: [ 0.150256270000000, 0.288076560000000, 0.886868910000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.650256270000000, 0.288076560000000, 0.886868910000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.187306295000000, 0.391166050000000, 0.605934760000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 48 coordinates: [ 0.687306295000000, 0.391166050000000, 0.605934760000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 49 coordinates: [ 0.270067815000000, 0.911935510000000, 0.354170000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.770067815000000, 0.911935510000000, 0.354170000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.229932185000000, 0.411935510000000, 0.145830000000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 52 coordinates: [ 0.729932185000000, 0.411935510000000, 0.145830000000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 53 coordinates: [ 0.229932185000000, 0.088064490000000, 0.645830000000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.729932185000000, 0.088064490000000, 0.645830000000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.064352880000000, 0.335471000000000, 0.066198880000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.564352880000000, 0.335471000000000, 0.066198880000000 ] mass: 15.999400 reduced_to: 55 - symbol: Na # 57 coordinates: [ 0.357367990000000, 0.478020110000000, 0.713357000000000 ] mass: 22.989769 reduced_to: 57 - symbol: Na # 58 coordinates: [ 0.857367990000000, 0.478020110000000, 0.713357000000000 ] mass: 22.989769 reduced_to: 57 - symbol: Na # 59 coordinates: [ 0.357367990000000, 0.021979890000000, 0.213357000000000 ] mass: 22.989769 reduced_to: 59 - symbol: Na # 60 coordinates: [ 0.857367990000000, 0.021979890000000, 0.213357000000000 ] mass: 22.989769 reduced_to: 59 - symbol: Na # 61 coordinates: [ 0.142632010000000, 0.978020110000000, 0.786643000000000 ] mass: 22.989769 reduced_to: 61 - symbol: Na # 62 coordinates: [ 0.642632010000000, 0.978020110000000, 0.786643000000000 ] mass: 22.989769 reduced_to: 61 - symbol: Na # 63 coordinates: [ 0.142632010000000, 0.521979890000000, 0.286643000000000 ] mass: 22.989769 reduced_to: 63 - symbol: Na # 64 coordinates: [ 0.642632010000000, 0.521979890000000, 0.286643000000000 ] mass: 22.989769 reduced_to: 63 - symbol: P # 65 coordinates: [ 0.336475265000000, 0.715892390000000, 0.951871210000000 ] mass: 30.973762 reduced_to: 65 - symbol: P # 66 coordinates: [ 0.836475265000000, 0.715892390000000, 0.951871210000000 ] mass: 30.973762 reduced_to: 65 - symbol: P # 67 coordinates: [ 0.462532640000000, 0.247924970000000, 0.038475140000000 ] mass: 30.973762 reduced_to: 67 - symbol: P # 68 coordinates: [ 0.962532640000000, 0.247924970000000, 0.038475140000000 ] mass: 30.973762 reduced_to: 67 - symbol: P # 69 coordinates: [ 0.037467360000000, 0.747924970000000, 0.461524860000000 ] mass: 30.973762 reduced_to: 69 - symbol: P # 70 coordinates: [ 0.537467360000000, 0.747924970000000, 0.461524860000000 ] mass: 30.973762 reduced_to: 69 - symbol: P # 71 coordinates: [ 0.037467360000000, 0.752075030000000, 0.961524860000000 ] mass: 30.973762 reduced_to: 71 - symbol: P # 72 coordinates: [ 0.537467360000000, 0.752075030000000, 0.961524860000000 ] mass: 30.973762 reduced_to: 71 - symbol: P # 73 coordinates: [ 0.462532640000000, 0.252075030000000, 0.538475140000000 ] mass: 30.973762 reduced_to: 73 - symbol: P # 74 coordinates: [ 0.962532640000000, 0.252075030000000, 0.538475140000000 ] mass: 30.973762 reduced_to: 73 - symbol: P # 75 coordinates: [ 0.163524735000000, 0.284107610000000, 0.048128790000000 ] mass: 30.973762 reduced_to: 75 - symbol: P # 76 coordinates: [ 0.663524735000000, 0.284107610000000, 0.048128790000000 ] mass: 30.973762 reduced_to: 75 - symbol: P # 77 coordinates: [ 0.163524735000000, 0.215892390000000, 0.548128790000000 ] mass: 30.973762 reduced_to: 77 - symbol: P # 78 coordinates: [ 0.663524735000000, 0.215892390000000, 0.548128790000000 ] mass: 30.973762 reduced_to: 77 - symbol: P # 79 coordinates: [ 0.336475265000000, 0.784107610000000, 0.451871210000000 ] mass: 30.973762 reduced_to: 79 - symbol: P # 80 coordinates: [ 0.836475265000000, 0.784107610000000, 0.451871210000000 ] mass: 30.973762 reduced_to: 79 - symbol: In # 81 coordinates: [ 0.126723790000000, 0.503446560000000, 0.750658650000000 ] mass: 114.818000 reduced_to: 81 - symbol: In # 82 coordinates: [ 0.626723790000000, 0.503446560000000, 0.750658650000000 ] mass: 114.818000 reduced_to: 81 - symbol: In # 83 coordinates: [ 0.373276210000000, 0.003446560000000, 0.749341350000000 ] mass: 114.818000 reduced_to: 83 - symbol: In # 84 coordinates: [ 0.873276210000000, 0.003446560000000, 0.749341350000000 ] mass: 114.818000 reduced_to: 83 - symbol: In # 85 coordinates: [ 0.373276210000000, 0.496553440000000, 0.249341350000000 ] mass: 114.818000 reduced_to: 85 - symbol: In # 86 coordinates: [ 0.873276210000000, 0.496553440000000, 0.249341350000000 ] mass: 114.818000 reduced_to: 85 - symbol: In # 87 coordinates: [ 0.126723790000000, 0.996553440000000, 0.250658650000000 ] mass: 114.818000 reduced_to: 87 - symbol: In # 88 coordinates: [ 0.626723790000000, 0.996553440000000, 0.250658650000000 ] mass: 114.818000 reduced_to: 87displacements:- atom: 1 displacement: [ 0.0099999908936393, 0.0000000000000000, -0.0000134954485574 ] forces: - [ -0.0939297800000000, 0.0145262100000000, 0.0151082100000000 ] - [ 0.0012182800000000, 0.0006655100000000, 0.0000544200000000 ] - [ -0.0000333200000000, -0.0003819400000000, -0.0007025800000000 ] - [ 0.0005230200000000, 0.0005353700000000, 0.0008305500000000 ] - [ 0.0021023000000000, -0.0000791400000000, -0.0000000900000000 ] - [ 0.0085502900000000, -0.0020996300000000, 0.0021489800000000 ] - [ 0.0006418300000000, 0.0004335100000000, 0.0009013800000000 ] - [ -0.0009954700000000, -0.0005522700000000, -0.0014701100000000 ] - [ -0.0003707700000000, 0.0020247600000000, 0.0018285800000000 ] - [ 0.0006238400000000, -0.0002603400000000, 0.0003583300000000 ] - [ 0.0010511700000000, 0.0016461300000000, -0.0006276200000000 ] - [ 0.0016016000000000, 0.0018273600000000, -0.0012564700000000 ] - [ 0.0128486300000000, -0.0227008100000000, 0.0085615400000000 ] - [ 0.0015333200000000, 0.0020197600000000, 0.0010896900000000 ] - [ -0.0014022100000000, -0.0017490700000000, -0.0000694600000000 ] - [ 0.0006839200000000, -0.0020294300000000, 0.0016740600000000 ] - [ -0.0016947500000000, 0.0010221300000000, 0.0007214800000000 ] - [ 0.0021521000000000, -0.0013489600000000, -0.0007795900000000 ] - [ -0.0013858400000000, -0.0012318100000000, 0.0012671600000000 ] - [ -0.0015186100000000, -0.0012602900000000, 0.0009889200000000 ] - [ 0.0007545400000000, 0.0010929700000000, 0.0002825600000000 ] - [ 0.0028004500000000, -0.0014165800000000, -0.0001647400000000 ] - [ 0.0011497800000000, 0.0014457900000000, -0.0017400100000000 ] - [ 0.0018637000000000, 0.0011501100000000, -0.0004382200000000 ] - [ -0.0008966100000000, 0.0040231200000000, 0.0018964200000000 ] - [ 0.0000961500000000, -0.0000707300000000, -0.0001975800000000 ] - [ 0.0014712300000000, 0.0004657400000000, 0.0033154400000000 ] - [ 0.0008119600000000, -0.0002141800000000, -0.0005792300000000 ] - [ 0.0011279000000000, -0.0000181300000000, -0.0000355500000000 ] - [ 0.0018557700000000, 0.0006348900000000, 0.0043899900000000 ] - [ -0.0008248100000000, 0.0001953900000000, -0.0016663900000000 ] - [ -0.0000481500000000, -0.0000201600000000, 0.0002344300000000 ] - [ 0.0000696000000000, 0.0002195100000000, 0.0006176900000000 ] - [ 0.0003319700000000, 0.0001203900000000, 0.0009305000000000 ] - [ -0.0098292400000000, 0.0097680000000000, -0.0121665700000000 ] - [ 0.0006609700000000, 0.0000601600000000, -0.0001281700000000 ] - [ 0.0006444200000000, -0.0016506300000000, -0.0074853000000000 ] - [ 0.0004293800000000, -0.0000232200000000, 0.0003092800000000 ] - [ -0.0089472600000000, 0.0162462200000000, 0.0011169700000000 ] - [ 0.0019104900000000, 0.0005009800000000, 0.0004393600000000 ] - [ 0.0010776700000000, -0.0017849800000000, -0.0012587100000000 ] - [ 0.0006784300000000, -0.0001851500000000, 0.0005189100000000 ] - [ 0.0002769700000000, -0.0018676300000000, -0.0024105700000000 ] - [ 0.0008056000000000, -0.0005178200000000, 0.0004195900000000 ] - [ 0.0006590500000000, -0.0006743300000000, -0.0002058200000000 ] - [ 0.0007523900000000, -0.0000532000000000, 0.0004248500000000 ] - [ -0.0004295800000000, 0.0013054400000000, 0.0007506300000000 ] - [ 0.0003267300000000, 0.0005804000000000, 0.0001141200000000 ] - [ -0.0006420000000000, 0.0012899600000000, -0.0025793600000000 ] - [ 0.0015805100000000, -0.0005091300000000, 0.0009296800000000 ] - [ -0.0009027900000000, -0.0004496400000000, -0.0008081500000000 ] - [ 0.0008861300000000, 0.0007245400000000, 0.0011865300000000 ] - [ -0.0038472000000000, -0.0001469700000000, 0.0007219200000000 ] - [ 0.0004854000000000, -0.0005231800000000, 0.0007684700000000 ] - [ 0.0025031800000000, -0.0019093300000000, -0.0010769900000000 ] - [ 0.0018339000000000, -0.0019249500000000, -0.0004378100000000 ] - [ 0.0027578200000000, 0.0003979700000000, 0.0006562900000000 ] - [ -0.0001035700000000, -0.0001274300000000, -0.0004529100000000 ] - [ 0.0021198100000000, 0.0010049400000000, 0.0019344500000000 ] - [ -0.0001437700000000, 0.0001234900000000, -0.0005460300000000 ] - [ 0.0011772600000000, 0.0007838400000000, -0.0004043000000000 ] - [ -0.0019880100000000, -0.0004891000000000, 0.0007363900000000 ] - [ -0.0004032700000000, 0.0001729900000000, 0.0005286100000000 ] - [ -0.0007911200000000, 0.0003515000000000, -0.0005359100000000 ] - [ 0.0665909200000000, -0.0254322700000000, 0.0074419900000000 ] - [ -0.0019317000000000, -0.0007438800000000, -0.0015798700000000 ] - [ 0.0030169700000000, -0.0006376900000000, -0.0023918400000000 ] - [ -0.0014730000000000, 0.0015893400000000, 0.0008153900000000 ] - [ -0.0015281400000000, 0.0019417100000000, -0.0045939300000000 ] - [ 0.0002915300000000, 0.0024137700000000, 0.0003634000000000 ] - [ -0.0043226800000000, -0.0015121900000000, -0.0002703300000000 ] - [ -0.0122384200000000, -0.0004026800000000, -0.0078953500000000 ] - [ 0.0000251100000000, -0.0014193100000000, 0.0030683500000000 ] - [ -0.0007531600000000, -0.0017088900000000, -0.0000837300000000 ] - [ -0.0017720300000000, 0.0024578700000000, 0.0023134900000000 ] - [ -0.0029139500000000, -0.0001169400000000, 0.0000265000000000 ] - [ -0.0006775600000000, -0.0014650000000000, 0.0008400500000000 ] - [ -0.0017846200000000, -0.0000816000000000, 0.0001750800000000 ] - [ 0.0011934300000000, -0.0002976700000000, 0.0053142000000000 ] - [ -0.0011923400000000, 0.0006954100000000, -0.0022835700000000 ] - [ -0.0031095800000000, -0.0029469400000000, -0.0033138800000000 ] - [ -0.0029177600000000, 0.0006081700000000, 0.0007497900000000 ] - [ 0.0329888300000000, 0.0106908500000000, -0.0175386600000000 ] - [ -0.0019059200000000, -0.0002319400000000, -0.0000490400000000 ] - [ 0.0017779400000000, -0.0023188300000000, 0.0037056700000000 ] - [ -0.0015919000000000, 0.0003601300000000, -0.0001243100000000 ] - [ -0.0005501000000000, 0.0001007800000000, 0.0005007000000000 ] - [ -0.0015231700000000, -0.0006311400000000, -0.0037222400000000 ]- atom: 1 displacement: [ -0.0099999908936393, 0.0000000000000000, 0.0000134954485574 ] forces: - [ 0.0937963400000000, -0.0155730300000000, -0.0133252800000000 ] - [ -0.0010076100000000, 0.0005138500000000, -0.0001385100000000 ] - [ -0.0001802000000000, 0.0003846900000000, 0.0009813900000000 ] - [ -0.0007326700000000, -0.0005316200000000, -0.0005453000000000 ] - [ -0.0019012900000000, 0.0000777000000000, -0.0002804900000000 ] - [ -0.0081941900000000, 0.0020539600000000, -0.0023943400000000 ] - [ -0.0004300100000000, -0.0004379100000000, -0.0011864500000000 ] - [ 0.0011944700000000, 0.0005416200000000, 0.0011706000000000 ] - [ 0.0001543500000000, -0.0020152400000000, -0.0015306600000000 ] - [ -0.0008332400000000, 0.0002600100000000, -0.0000757500000000 ] - [ 0.0011540700000000, 0.0018678600000000, -0.0014303500000000 ] - [ 0.0005960700000000, 0.0016842300000000, -0.0008032000000000 ] - [ -0.0148763600000000, 0.0257793500000000, -0.0064337400000000 ] - [ -0.0037363200000000, 0.0014850200000000, 0.0009663300000000 ] - [ -0.0007989000000000, -0.0017621400000000, 0.0021180500000000 ] - [ -0.0028850400000000, -0.0014799700000000, 0.0003823400000000 ] - [ 0.0041317700000000, -0.0029222500000000, -0.0021252600000000 ] - [ 0.0003117800000000, -0.0005799800000000, -0.0006349000000000 ] - [ -0.0010738300000000, -0.0006946600000000, 0.0001456600000000 ] - [ -0.0009504400000000, -0.0006731800000000, 0.0004248100000000 ] - [ -0.0032122300000000, 0.0008194900000000, 0.0011297500000000 ] - [ -0.0052608800000000, 0.0033202900000000, 0.0015771400000000 ] - [ 0.0013043200000000, 0.0004741600000000, 0.0003340500000000 ] - [ 0.0005991700000000, 0.0007806400000000, -0.0009772900000000 ] - [ -0.0001242500000000, -0.0040220900000000, -0.0029804800000000 ] - [ -0.0011190500000000, 0.0000340200000000, -0.0009041100000000 ] - [ -0.0004466400000000, -0.0005161000000000, -0.0022169700000000 ] - [ 0.0002101200000000, 0.0001737800000000, 0.0016680400000000 ] - [ -0.0001044200000000, 0.0000537200000000, 0.0011394900000000 ] - [ -0.0008402200000000, -0.0006039700000000, -0.0032721900000000 ] - [ -0.0001996500000000, -0.0001535200000000, 0.0005585800000000 ] - [ -0.0009754800000000, 0.0000587800000000, -0.0013365000000000 ] - [ 0.0001848200000000, -0.0001050100000000, 0.0000743800000000 ] - [ -0.0000821000000000, -0.0000111900000000, -0.0002357400000000 ] - [ 0.0096606500000000, -0.0094971300000000, 0.0113807000000000 ] - [ -0.0009136400000000, 0.0000479400000000, -0.0005651300000000 ] - [ -0.0008915300000000, 0.0015073300000000, 0.0067437100000000 ] - [ -0.0006836000000000, -0.0000866500000000, -0.0010043300000000 ] - [ 0.0097464500000000, -0.0164655100000000, -0.0016634500000000 ] - [ -0.0012276100000000, -0.0007872500000000, -0.0009452400000000 ] - [ -0.0012944200000000, 0.0006208700000000, 0.0013485700000000 ] - [ -0.0008917500000000, -0.0009923200000000, -0.0004337100000000 ] - [ -0.0000542000000000, 0.0006736200000000, 0.0023053100000000 ] - [ -0.0005950400000000, -0.0006630900000000, -0.0005038500000000 ] - [ -0.0003980200000000, 0.0005824200000000, 0.0008950100000000 ] - [ -0.0005004800000000, -0.0000557100000000, 0.0002679800000000 ] - [ 0.0002211000000000, -0.0001089900000000, -0.0006551600000000 ] - [ -0.0005401500000000, 0.0005995100000000, -0.0000322700000000 ] - [ 0.0013296800000000, -0.0010089100000000, 0.0020718800000000 ] - [ -0.0009000600000000, 0.0007954300000000, -0.0014345700000000 ] - [ 0.0002386500000000, 0.0007564300000000, 0.0013207200000000 ] - [ -0.0015689100000000, -0.0004378700000000, -0.0006807300000000 ] - [ 0.0031616900000000, -0.0001358400000000, -0.0002274400000000 ] - [ -0.0011707200000000, 0.0002397600000000, -0.0002663800000000 ] - [ -0.0002935300000000, -0.0015964300000000, -0.0009786900000000 ] - [ 0.0003606800000000, -0.0015873400000000, -0.0016165400000000 ] - [ -0.0015900700000000, -0.0006581200000000, -0.0011345500000000 ] - [ 0.0012577400000000, -0.0001271600000000, -0.0000195100000000 ] - [ -0.0009747100000000, -0.0007405500000000, -0.0024093200000000 ] - [ 0.0012969500000000, 0.0001304800000000, 0.0000708100000000 ] - [ -0.0026118400000000, -0.0009375000000000, 0.0007368100000000 ] - [ 0.0008273900000000, 0.0002325600000000, -0.0002597900000000 ] - [ -0.0007551700000000, 0.0000825200000000, -0.0000550500000000 ] - [ -0.0003592400000000, -0.0000966900000000, 0.0010077700000000 ] - [ -0.0652910300000000, 0.0263395200000000, -0.0098529900000000 ] - [ 0.0037765800000000, 0.0000208500000000, -0.0002335200000000 ] - [ -0.0022415300000000, 0.0033157900000000, 0.0048046900000000 ] - [ 0.0022221700000000, 0.0011027900000000, 0.0016178700000000 ] - [ 0.0007710200000000, 0.0007525400000000, 0.0021616900000000 ] - [ -0.0010375000000000, 0.0002966800000000, -0.0027771900000000 ] - [ 0.0035775800000000, -0.0011679100000000, -0.0021731700000000 ] - [ 0.0115170300000000, -0.0022101400000000, 0.0054242400000000 ] - [ 0.0007305300000000, -0.0012796200000000, -0.0006232100000000 ] - [ 0.0015053800000000, -0.0009913100000000, 0.0025167100000000 ] - [ -0.0000869000000000, -0.0017632500000000, -0.0005026100000000 ] - [ 0.0010728800000000, 0.0008380600000000, 0.0017861900000000 ] - [ -0.0011763400000000, 0.0007228900000000, 0.0009686800000000 ] - [ -0.0000552000000000, -0.0006453200000000, 0.0016400700000000 ] - [ 0.0006386800000000, 0.0010393100000000, -0.0071080900000000 ] - [ 0.0030376500000000, 0.0000292500000000, 0.0004713800000000 ] - [ 0.0021723400000000, 0.0021836700000000, 0.0014875900000000 ] - [ 0.0020454600000000, -0.0013679400000000, -0.0025348400000000 ] - [ -0.0314088300000000, -0.0107143700000000, 0.0182979700000000 ] - [ 0.0027811600000000, -0.0005335400000000, 0.0018479800000000 ] - [ -0.0009119500000000, 0.0030131500000000, -0.0018591400000000 ] - [ 0.0024613500000000, 0.0004017900000000, 0.0019176400000000 ] - [ -0.0003202500000000, 0.0006596700000000, -0.0023032300000000 ] - [ 0.0006611900000000, 0.0013903500000000, 0.0019186400000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0141319500000000, -0.3683045200000000, 0.1297668500000000 ] - [ 0.0001767600000000, 0.0003465800000000, -0.0000038600000000 ] - [ 0.0002277000000000, 0.0010682400000000, 0.0002707400000000 ] - [ -0.0001965200000000, 0.0008684800000000, 0.0006631900000000 ] - [ -0.0000750100000000, -0.0009986500000000, 0.0001979400000000 ] - [ 0.0049908500000000, -0.0081393300000000, 0.0045078600000000 ] - [ 0.0000729200000000, 0.0000198900000000, 0.0001005800000000 ] - [ -0.0009857800000000, -0.0006564500000000, -0.0022462100000000 ] - [ 0.0027359800000000, 0.0019187900000000, 0.0038874100000000 ] - [ -0.0002160000000000, 0.0000793600000000, -0.0001147100000000 ] - [ -0.0018194500000000, 0.0033605300000000, -0.0016830800000000 ] - [ 0.0017567300000000, 0.0019667300000000, -0.0011152400000000 ] - [ -0.0268092700000000, 0.0111650300000000, -0.0060355800000000 ] - [ -0.0003589900000000, 0.0014795200000000, 0.0009795500000000 ] - [ -0.0002482900000000, -0.0022865900000000, 0.0001540800000000 ] - [ -0.0009686300000000, -0.0019524700000000, 0.0013462000000000 ] - [ -0.0019499200000000, 0.0047857700000000, 0.0015205800000000 ] - [ 0.0013020700000000, -0.0008648100000000, -0.0007877600000000 ] - [ -0.0017732800000000, -0.0017972900000000, 0.0008064500000000 ] - [ -0.0015161700000000, -0.0018322800000000, 0.0007096100000000 ] - [ 0.0013757500000000, -0.0003204700000000, -0.0000057600000000 ] - [ -0.0052127700000000, -0.0003916500000000, 0.0018277800000000 ] - [ 0.0027229200000000, 0.0020092400000000, -0.0017883300000000 ] - [ 0.0007470900000000, 0.0009746000000000, -0.0005763500000000 ] - [ 0.0036878200000000, 0.0107923000000000, 0.0059605300000000 ] - [ -0.0004613100000000, 0.0000606100000000, -0.0005519400000000 ] - [ 0.0010929600000000, -0.0014756400000000, 0.0024779300000000 ] - [ 0.0005279200000000, -0.0004091000000000, 0.0000893300000000 ] - [ 0.0008415600000000, -0.0007031500000000, 0.0000450000000000 ] - [ -0.0018142400000000, -0.0031580000000000, -0.0010009100000000 ] - [ -0.0003536300000000, 0.0009869700000000, -0.0012836900000000 ] - [ -0.0008472700000000, 0.0003936400000000, -0.0008015100000000 ] - [ -0.0003792200000000, 0.0018565700000000, -0.0019565600000000 ] - [ 0.0002622100000000, 0.0002521500000000, 0.0008759100000000 ] - [ 0.0006385100000000, 0.0141498000000000, -0.0218032500000000 ] - [ -0.0000788000000000, 0.0000468000000000, -0.0004837900000000 ] - [ 0.0014660400000000, -0.0041353600000000, -0.0047799800000000 ] - [ -0.0001254300000000, -0.0001350400000000, -0.0003362200000000 ] - [ 0.0088514300000000, 0.0357763000000000, 0.0020902200000000 ] - [ 0.0001752500000000, -0.0001152600000000, -0.0002737000000000 ] - [ -0.0013032300000000, 0.0011676900000000, 0.0003121400000000 ] - [ 0.0003016400000000, -0.0006184800000000, 0.0001009100000000 ] - [ 0.0013644700000000, -0.0023219800000000, -0.0027892800000000 ] - [ 0.0000286300000000, -0.0005131500000000, -0.0000315600000000 ] - [ 0.0007142400000000, 0.0032174500000000, -0.0003672700000000 ] - [ 0.0004622100000000, 0.0003114000000000, 0.0001673400000000 ] - [ -0.0008048200000000, 0.0060340600000000, 0.0022949700000000 ] - [ -0.0000936700000000, 0.0009778200000000, 0.0001488100000000 ] - [ 0.0008671800000000, -0.0006548300000000, -0.0008612900000000 ] - [ 0.0002128500000000, 0.0000293700000000, -0.0003655500000000 ] - [ 0.0011765000000000, 0.0024735100000000, 0.0005600000000000 ] - [ 0.0000389300000000, 0.0005874800000000, 0.0004124300000000 ] - [ -0.0061504700000000, 0.0103789900000000, -0.0123278000000000 ] - [ -0.0002420900000000, -0.0002456000000000, 0.0003841900000000 ] - [ 0.0014650700000000, -0.0011849100000000, -0.0011240100000000 ] - [ 0.0030860100000000, -0.0001197300000000, 0.0003300600000000 ] - [ 0.0024871300000000, -0.0026620900000000, -0.0023211400000000 ] - [ 0.0005159200000000, -0.0002440300000000, -0.0003193300000000 ] - [ 0.0010910300000000, 0.0013782400000000, -0.0031046600000000 ] - [ 0.0005878300000000, 0.0002600900000000, -0.0002259900000000 ] - [ 0.0012528500000000, 0.0020215500000000, 0.0003141100000000 ] - [ -0.0010019200000000, 0.0000573100000000, 0.0003546800000000 ] - [ -0.0009101800000000, -0.0001475500000000, 0.0004373500000000 ] - [ -0.0001584100000000, -0.0003245100000000, 0.0003843300000000 ] - [ -0.0156052500000000, 0.2867146700000000, -0.0851614500000000 ] - [ 0.0007211000000000, 0.0000225200000000, -0.0007560200000000 ] - [ 0.0002282500000000, -0.0071004900000000, -0.0090347400000000 ] - [ 0.0002086100000000, 0.0009723200000000, 0.0014905100000000 ] - [ 0.0001334800000000, 0.0021680900000000, -0.0028415600000000 ] - [ -0.0003186400000000, 0.0035894600000000, 0.0005422000000000 ] - [ -0.0021265500000000, 0.0011464600000000, -0.0008644600000000 ] - [ 0.0173384000000000, 0.0162786800000000, -0.0024397900000000 ] - [ -0.0014426500000000, -0.0035724900000000, 0.0024175100000000 ] - [ 0.0021474200000000, -0.0028301500000000, 0.0011140700000000 ] - [ -0.0016012700000000, -0.0037754400000000, 0.0011435400000000 ] - [ -0.0024575700000000, -0.0001006300000000, 0.0010182800000000 ] - [ 0.0032392900000000, -0.0100755300000000, 0.0048475700000000 ] - [ -0.0011645100000000, -0.0006258100000000, 0.0005161800000000 ] - [ -0.0008918500000000, 0.0021730900000000, 0.0034167800000000 ] - [ 0.0009161900000000, 0.0003432800000000, -0.0008454300000000 ] - [ -0.0106049900000000, -0.0051143500000000, -0.0077393400000000 ] - [ -0.0000492100000000, -0.0016298800000000, -0.0013993400000000 ] - [ 0.0058776900000000, 0.0084594100000000, -0.0050265100000000 ] - [ 0.0005394700000000, -0.0000819300000000, 0.0007171800000000 ] - [ -0.0002108800000000, -0.0077969600000000, 0.0067889400000000 ] - [ 0.0003580100000000, -0.0000704900000000, 0.0009592400000000 ] - [ -0.0002056000000000, 0.0017390900000000, -0.0000223000000000 ] - [ -0.0016110500000000, 0.0026271200000000, -0.0018538300000000 ]- atom: 1 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0163793700000000, 0.3884440100000000, -0.1375672400000000 ] - [ 0.0000314200000000, 0.0008405900000000, -0.0000819600000000 ] - [ -0.0004406900000000, -0.0010635500000000, 0.0000118100000000 ] - [ -0.0000178000000000, -0.0008638300000000, -0.0003814300000000 ] - [ 0.0002911900000000, 0.0010088200000000, -0.0004826600000000 ] - [ -0.0048208300000000, 0.0081824400000000, -0.0048233100000000 ] - [ 0.0001383000000000, -0.0000218900000000, -0.0003822500000000 ] - [ 0.0012028900000000, 0.0006558100000000, 0.0019739800000000 ] - [ -0.0029346600000000, -0.0019479500000000, -0.0035827500000000 ] - [ 0.0000048400000000, -0.0000855400000000, 0.0003979100000000 ] - [ 0.0040131100000000, 0.0001405800000000, -0.0003717100000000 ] - [ 0.0004420000000000, 0.0015397900000000, -0.0009387800000000 ] - [ 0.0249910800000000, -0.0078059800000000, 0.0082049000000000 ] - [ -0.0018463300000000, 0.0020277300000000, 0.0010753000000000 ] - [ -0.0019713100000000, -0.0012170800000000, 0.0019123100000000 ] - [ -0.0012328600000000, -0.0015544000000000, 0.0007092800000000 ] - [ 0.0044138800000000, -0.0067178700000000, -0.0029247800000000 ] - [ 0.0011558300000000, -0.0010620500000000, -0.0006254200000000 ] - [ -0.0006802100000000, -0.0001285400000000, 0.0006070600000000 ] - [ -0.0009489900000000, -0.0000965800000000, 0.0007066000000000 ] - [ -0.0038489200000000, 0.0022657500000000, 0.0014268800000000 ] - [ 0.0027743300000000, 0.0023321800000000, -0.0004229900000000 ] - [ -0.0002716400000000, -0.0000976600000000, 0.0003887100000000 ] - [ 0.0017086000000000, 0.0009495500000000, -0.0008352700000000 ] - [ -0.0046612600000000, -0.0107495400000000, -0.0070509700000000 ] - [ -0.0005647800000000, -0.0001020800000000, -0.0005552900000000 ] - [ -0.0000643500000000, 0.0014555900000000, -0.0013728600000000 ] - [ 0.0004925600000000, 0.0003750700000000, 0.0010147200000000 ] - [ 0.0001838100000000, 0.0007477300000000, 0.0010620800000000 ] - [ 0.0028485500000000, 0.0032153400000000, 0.0021093000000000 ] - [ -0.0006717400000000, -0.0009508100000000, 0.0001864200000000 ] - [ -0.0001782200000000, -0.0003539000000000, -0.0003068100000000 ] - [ 0.0006371500000000, -0.0017522700000000, 0.0026288800000000 ] - [ -0.0000091400000000, -0.0001415500000000, -0.0001818200000000 ] - [ -0.0008758800000000, -0.0140931900000000, 0.0213871200000000 ] - [ -0.0001763700000000, 0.0000636100000000, -0.0002072100000000 ] - [ -0.0017547100000000, 0.0040392300000000, 0.0041747100000000 ] - [ -0.0001303700000000, 0.0000260400000000, -0.0003530900000000 ] - [ -0.0083838900000000, -0.0369743800000000, -0.0027003700000000 ] - [ 0.0005060400000000, -0.0001689200000000, -0.0002324800000000 ] - [ 0.0010960700000000, -0.0023746000000000, -0.0002199000000000 ] - [ -0.0005102000000000, -0.0005693000000000, -0.0000198100000000 ] - [ -0.0011645500000000, 0.0011571000000000, 0.0027334300000000 ] - [ 0.0001798000000000, -0.0006714600000000, -0.0000532500000000 ] - [ -0.0004773000000000, -0.0033477600000000, 0.0010733700000000 ] - [ -0.0002072400000000, -0.0004242400000000, 0.0005216200000000 ] - [ 0.0005965200000000, -0.0048664700000000, -0.0022317200000000 ] - [ -0.0001165200000000, 0.0002061000000000, -0.0000654200000000 ] - [ -0.0001837400000000, 0.0009343900000000, 0.0003692500000000 ] - [ 0.0004658800000000, 0.0002571500000000, -0.0001411800000000 ] - [ -0.0018615900000000, -0.0021904300000000, -0.0000453400000000 ] - [ -0.0007185900000000, -0.0003010900000000, 0.0000943400000000 ] - [ 0.0054462200000000, -0.0106578600000000, 0.0127481300000000 ] - [ -0.0004406400000000, -0.0000398400000000, 0.0001227000000000 ] - [ 0.0007314000000000, -0.0023237900000000, -0.0009274200000000 ] - [ -0.0008726700000000, -0.0033915900000000, -0.0023809400000000 ] - [ -0.0013511300000000, 0.0024035000000000, 0.0018634700000000 ] - [ 0.0006388200000000, -0.0000118600000000, -0.0001550300000000 ] - [ 0.0000628300000000, -0.0011074200000000, 0.0026520100000000 ] - [ 0.0005659900000000, -0.0000045700000000, -0.0002488500000000 ] - [ -0.0024694700000000, -0.0022480200000000, 0.0001233900000000 ] - [ -0.0001468600000000, -0.0003092100000000, 0.0001142900000000 ] - [ -0.0002441600000000, 0.0003999200000000, 0.0000365700000000 ] - [ -0.0009962700000000, 0.0005790100000000, 0.0000882500000000 ] - [ 0.0193309900000000, -0.3055955500000000, 0.0912438400000000 ] - [ 0.0011235000000000, -0.0007495800000000, -0.0010561600000000 ] - [ 0.0004984300000000, 0.0098180700000000, 0.0114421500000000 ] - [ 0.0005481700000000, 0.0017247400000000, 0.0009453000000000 ] - [ -0.0008917400000000, 0.0005248100000000, 0.0004015100000000 ] - [ -0.0004212400000000, -0.0009056000000000, -0.0029834900000000 ] - [ 0.0013733400000000, -0.0038566900000000, -0.0015704400000000 ] - [ -0.0181615100000000, -0.0191115900000000, 0.0000444800000000 ] - [ 0.0021987600000000, 0.0008841400000000, 0.0000122200000000 ] - [ -0.0013905500000000, 0.0001411400000000, 0.0013245100000000 ] - [ -0.0002255000000000, 0.0045191500000000, 0.0006396000000000 ] - [ 0.0006091600000000, 0.0008305900000000, 0.0007986700000000 ] - [ -0.0050908500000000, 0.0093905400000000, -0.0030411700000000 ] - [ -0.0006734400000000, -0.0000984100000000, 0.0012956800000000 ] - [ 0.0027520200000000, -0.0014449400000000, -0.0052998400000000 ] - [ 0.0009271000000000, 0.0003810500000000, -0.0009685600000000 ] - [ 0.0098229300000000, 0.0043472900000000, 0.0059991600000000 ] - [ -0.0008270100000000, 0.0008669600000000, -0.0003925000000000 ] - [ -0.0045035200000000, -0.0090097800000000, 0.0063336700000000 ] - [ 0.0003328300000000, -0.0006768900000000, 0.0010759800000000 ] - [ 0.0010935200000000, 0.0085670500000000, -0.0050190000000000 ] - [ 0.0005163400000000, 0.0008294000000000, 0.0008357100000000 ] - [ -0.0006737900000000, -0.0009693700000000, -0.0017733400000000 ] - [ 0.0007382200000000, -0.0018645300000000, 0.0000635000000000 ]- atom: 1 displacement: [ -0.0037575653796767, 0.0000000000000000, 0.0092671841687459 ] forces: - [ 0.0473133900000000, 0.1183955000000000, -0.1224689900000000 ] - [ -0.0002233300000000, 0.0006041000000000, -0.0000151100000000 ] - [ -0.0006108200000000, -0.0002609100000000, 0.0007437800000000 ] - [ 0.0002070200000000, -0.0003281400000000, -0.0002058700000000 ] - [ -0.0004606100000000, 0.0002885200000000, -0.0005999000000000 ] - [ -0.0060901500000000, 0.0042289400000000, -0.0047752500000000 ] - [ 0.0002354500000000, 0.0001968200000000, 0.0002050100000000 ] - [ 0.0018739900000000, 0.0013158600000000, 0.0031220800000000 ] - [ 0.0025388000000000, 0.0016994900000000, -0.0005312200000000 ] - [ -0.0004575100000000, -0.0000679500000000, 0.0003876800000000 ] - [ 0.0037213700000000, 0.0009435700000000, -0.0005339000000000 ] - [ 0.0004408300000000, 0.0016223000000000, -0.0006073100000000 ] - [ -0.0013509000000000, 0.0071980000000000, -0.0085522100000000 ] - [ -0.0020119800000000, 0.0017050100000000, 0.0009664800000000 ] - [ -0.0034155400000000, -0.0015100100000000, 0.0033783700000000 ] - [ -0.0006472400000000, -0.0017744900000000, 0.0010911700000000 ] - [ 0.0043191800000000, -0.0044169800000000, -0.0036925600000000 ] - [ 0.0007881000000000, -0.0007955100000000, -0.0004927100000000 ] - [ -0.0009987700000000, -0.0007277900000000, 0.0012758600000000 ] - [ -0.0009303200000000, -0.0004306600000000, 0.0010788500000000 ] - [ -0.0020638600000000, 0.0008199500000000, 0.0002200000000000 ] - [ -0.0016297900000000, 0.0026192200000000, 0.0006191900000000 ] - [ -0.0001564800000000, -0.0003282800000000, 0.0007375100000000 ] - [ 0.0017602800000000, 0.0011513400000000, -0.0009603400000000 ] - [ -0.0014758900000000, -0.0050044500000000, -0.0066443000000000 ] - [ -0.0007513600000000, -0.0000965700000000, -0.0007598200000000 ] - [ 0.0011757900000000, 0.0004737100000000, 0.0005934700000000 ] - [ 0.0002183000000000, 0.0003572300000000, 0.0020599200000000 ] - [ -0.0001710500000000, 0.0001175900000000, 0.0007290200000000 ] - [ 0.0011486100000000, 0.0003223400000000, -0.0016682800000000 ] - [ -0.0006917400000000, -0.0005298200000000, 0.0012693800000000 ] - [ -0.0002140500000000, -0.0001777200000000, -0.0002688500000000 ] - [ 0.0002036600000000, -0.0006356900000000, 0.0029301900000000 ] - [ 0.0002092400000000, 0.0001036700000000, 0.0006792300000000 ] - [ -0.0005659800000000, -0.0391746900000000, 0.0320909200000000 ] - [ -0.0003257100000000, 0.0000426300000000, -0.0001699600000000 ] - [ -0.0049465300000000, 0.0035758900000000, 0.0119594700000000 ] - [ -0.0000323800000000, -0.0000716800000000, -0.0005774500000000 ] - [ 0.0067394300000000, 0.0018296600000000, -0.0104155100000000 ] - [ 0.0000058300000000, -0.0002453600000000, -0.0003044200000000 ] - [ -0.0017603300000000, 0.0001047900000000, 0.0004264900000000 ] - [ 0.0000412400000000, -0.0006917600000000, -0.0002898100000000 ] - [ -0.0021389800000000, 0.0024318900000000, 0.0052551000000000 ] - [ 0.0002686300000000, -0.0006335400000000, -0.0001043600000000 ] - [ 0.0002289200000000, 0.0001384500000000, -0.0010586900000000 ] - [ 0.0000081400000000, -0.0001087400000000, 0.0001477300000000 ] - [ 0.0006649300000000, -0.0017448400000000, -0.0002029600000000 ] - [ -0.0001977000000000, 0.0005003500000000, 0.0002485300000000 ] - [ -0.0002199900000000, -0.0002437200000000, 0.0027414300000000 ] - [ 0.0005094000000000, 0.0001150800000000, -0.0003055900000000 ] - [ -0.0022465200000000, -0.0015977300000000, -0.0005950700000000 ] - [ -0.0004120800000000, 0.0000660700000000, 0.0001323000000000 ] - [ 0.0048021200000000, -0.0093036700000000, 0.0090129000000000 ] - [ -0.0004003000000000, -0.0001787900000000, 0.0003541400000000 ] - [ -0.0005277900000000, -0.0017522600000000, -0.0013064000000000 ] - [ 0.0016881400000000, -0.0015154000000000, -0.0022492700000000 ] - [ 0.0003832100000000, -0.0004131300000000, 0.0000284800000000 ] - [ 0.0005911400000000, -0.0000984600000000, -0.0001171800000000 ] - [ 0.0009654900000000, -0.0024343000000000, -0.0041431600000000 ] - [ 0.0006315400000000, 0.0001202400000000, -0.0003216300000000 ] - [ -0.0015217300000000, -0.0006605100000000, 0.0031468800000000 ] - [ 0.0002001200000000, -0.0000002000000000, -0.0000864100000000 ] - [ -0.0000829800000000, 0.0002451900000000, -0.0004093900000000 ] - [ -0.0011090400000000, 0.0001738100000000, 0.0004043600000000 ] - [ -0.0193369200000000, -0.0710229000000000, 0.0752461500000000 ] - [ 0.0017825400000000, -0.0004059500000000, -0.0009701100000000 ] - [ -0.0021989600000000, 0.0010132500000000, 0.0097794200000000 ] - [ 0.0016202800000000, 0.0016462200000000, 0.0011993400000000 ] - [ -0.0011437100000000, 0.0010589500000000, -0.0019396400000000 ] - [ 0.0002170400000000, -0.0015438700000000, -0.0044754300000000 ] - [ 0.0015342200000000, -0.0016004900000000, -0.0008493300000000 ] - [ -0.0017090600000000, -0.0072444800000000, 0.0041288700000000 ] - [ 0.0020721700000000, 0.0001532100000000, -0.0015906800000000 ] - [ -0.0012656400000000, -0.0006607800000000, 0.0012143400000000 ] - [ 0.0006187500000000, 0.0001167200000000, 0.0034382900000000 ] - [ -0.0009860000000000, 0.0004839500000000, 0.0013470700000000 ] - [ -0.0042858900000000, 0.0047309800000000, -0.0032556300000000 ] - [ -0.0005913800000000, -0.0002107300000000, 0.0004406500000000 ] - [ 0.0041574100000000, -0.0006660500000000, -0.0124379100000000 ] - [ 0.0004151700000000, 0.0003304800000000, -0.0007288900000000 ] - [ -0.0005458500000000, 0.0002482800000000, 0.0016929700000000 ] - [ 0.0004160400000000, -0.0004438200000000, -0.0017241000000000 ] - [ -0.0255727800000000, -0.0119132100000000, 0.0258489900000000 ] - [ 0.0006705200000000, -0.0005270900000000, 0.0014179500000000 ] - [ 0.0016904300000000, 0.0097778200000000, -0.0069206300000000 ] - [ 0.0004903300000000, 0.0004346900000000, 0.0005655200000000 ] - [ 0.0008569100000000, 0.0000451400000000, -0.0035037200000000 ] - [ -0.0019485500000000, 0.0006462000000000, -0.0005254800000000 ]- atom: 1 displacement: [ 0.0037575653796767, 0.0000000000000000, -0.0092671841687459 ] forces: - [ -0.0492421400000000, -0.1177523700000000, 0.1239683500000000 ] - [ 0.0004349800000000, 0.0005787100000000, -0.0000703600000000 ] - [ 0.0004013400000000, 0.0002712800000000, -0.0004533300000000 ] - [ -0.0004172400000000, 0.0003389600000000, 0.0004949900000000 ] - [ 0.0006739300000000, -0.0002868900000000, 0.0003144700000000 ] - [ 0.0063717800000000, -0.0042872800000000, 0.0045607100000000 ] - [ -0.0000270000000000, -0.0002021000000000, -0.0004864900000000 ] - [ -0.0016424100000000, -0.0013171100000000, -0.0033924600000000 ] - [ -0.0027469100000000, -0.0017139400000000, 0.0008160500000000 ] - [ 0.0002465900000000, 0.0000650100000000, -0.0001068400000000 ] - [ -0.0015442300000000, 0.0025727600000000, -0.0015244300000000 ] - [ 0.0017678400000000, 0.0018867400000000, -0.0014479900000000 ] - [ -0.0010132600000000, -0.0036076700000000, 0.0105982100000000 ] - [ -0.0001848600000000, 0.0017995000000000, 0.0010863800000000 ] - [ 0.0012405500000000, -0.0019936700000000, -0.0013335100000000 ] - [ -0.0015555000000000, -0.0017338500000000, 0.0009671100000000 ] - [ -0.0018552900000000, 0.0024890900000000, 0.0022659600000000 ] - [ 0.0016709300000000, -0.0011306200000000, -0.0009207700000000 ] - [ -0.0014683600000000, -0.0012041600000000, 0.0001381900000000 ] - [ -0.0015220400000000, -0.0014921800000000, 0.0003312200000000 ] - [ -0.0003750000000000, 0.0010966000000000, 0.0011821900000000 ] - [ -0.0008680800000000, -0.0007014900000000, 0.0008044700000000 ] - [ 0.0026087900000000, 0.0022466000000000, -0.0021317000000000 ] - [ 0.0006958100000000, 0.0007751200000000, -0.0004504000000000 ] - [ 0.0004681700000000, 0.0050333100000000, 0.0055818300000000 ] - [ -0.0002727400000000, 0.0000558400000000, -0.0003475400000000 ] - [ -0.0001507700000000, -0.0005236200000000, 0.0005292600000000 ] - [ 0.0008090100000000, -0.0003973700000000, -0.0009491400000000 ] - [ 0.0011939300000000, -0.0000816000000000, 0.0003632400000000 ] - [ -0.0001450000000000, -0.0003036400000000, 0.0027573800000000 ] - [ -0.0003295500000000, 0.0005694900000000, -0.0023704100000000 ] - [ -0.0008125300000000, 0.0002200100000000, -0.0008375800000000 ] - [ 0.0000463700000000, 0.0007563200000000, -0.0022529500000000 ] - [ 0.0000453200000000, 0.0000053500000000, 0.0000112400000000 ] - [ 0.0003208200000000, 0.0387249400000000, -0.0322478600000000 ] - [ 0.0000714500000000, 0.0000660000000000, -0.0005228400000000 ] - [ 0.0047647600000000, -0.0037685000000000, -0.0127982600000000 ] - [ -0.0002220500000000, -0.0000365900000000, -0.0001128900000000 ] - [ -0.0060187300000000, -0.0018640800000000, 0.0099090900000000 ] - [ 0.0006740600000000, -0.0000394900000000, -0.0002001900000000 ] - [ 0.0015454100000000, -0.0012827400000000, -0.0003498700000000 ] - [ -0.0002538500000000, -0.0004914900000000, 0.0003738300000000 ] - [ 0.0023453800000000, -0.0036298400000000, -0.0053556100000000 ] - [ -0.0000587500000000, -0.0005496300000000, 0.0000185300000000 ] - [ 0.0000361500000000, -0.0002325500000000, 0.0017324000000000 ] - [ 0.0002448100000000, 0.0000001200000000, 0.0005451200000000 ] - [ -0.0008824300000000, 0.0029701300000000, 0.0003091200000000 ] - [ -0.0000113500000000, 0.0006815700000000, -0.0001643500000000 ] - [ 0.0008961400000000, 0.0005394700000000, -0.0032670200000000 ] - [ 0.0001691500000000, 0.0001712300000000, -0.0002028600000000 ] - [ 0.0015534900000000, 0.0018728100000000, 0.0010839100000000 ] - [ -0.0002695600000000, 0.0002214900000000, 0.0003731800000000 ] - [ -0.0055666900000000, 0.0091448700000000, -0.0086354600000000 ] - [ -0.0002784100000000, -0.0001078900000000, 0.0001530500000000 ] - [ 0.0027280300000000, -0.0017538200000000, -0.0007535300000000 ] - [ 0.0005182500000000, -0.0019890300000000, 0.0001983300000000 ] - [ 0.0007850200000000, 0.0001518100000000, -0.0005274600000000 ] - [ 0.0005610900000000, -0.0001575400000000, -0.0003578900000000 ] - [ 0.0001836100000000, 0.0026851300000000, 0.0036757500000000 ] - [ 0.0005233100000000, 0.0001348300000000, -0.0001521800000000 ] - [ 0.0003923800000000, 0.0004141800000000, -0.0026758300000000 ] - [ -0.0013577100000000, -0.0002534500000000, 0.0005535300000000 ] - [ -0.0010671600000000, 0.0000104800000000, 0.0008854600000000 ] - [ -0.0000460000000000, 0.0000799200000000, 0.0000728200000000 ] - [ 0.0216576400000000, 0.0698064600000000, -0.0777165900000000 ] - [ 0.0000599100000000, -0.0003171800000000, -0.0008427000000000 ] - [ 0.0029544800000000, 0.0016752100000000, -0.0073797900000000 ] - [ -0.0008670100000000, 0.0010462800000000, 0.0012383200000000 ] - [ 0.0003997100000000, 0.0016442600000000, -0.0005111200000000 ] - [ -0.0009933000000000, 0.0042366800000000, 0.0020315000000000 ] - [ -0.0022991600000000, -0.0010812000000000, -0.0015704600000000 ] - [ 0.0011147700000000, 0.0046763900000000, -0.0065652400000000 ] - [ -0.0013314800000000, -0.0028574200000000, 0.0040218500000000 ] - [ 0.0020289800000000, -0.0020437900000000, 0.0012164700000000 ] - [ -0.0024681100000000, 0.0006036500000000, -0.0015942500000000 ] - [ -0.0008543600000000, 0.0002384400000000, 0.0004667900000000 ] - [ 0.0024645400000000, -0.0055114200000000, 0.0050864600000000 ] - [ -0.0012576000000000, -0.0005151800000000, 0.0013729000000000 ] - [ -0.0023328100000000, 0.0013761900000000, 0.0106799000000000 ] - [ 0.0014287800000000, 0.0003936500000000, -0.0010842200000000 ] - [ -0.0003999800000000, -0.0010409400000000, -0.0035435100000000 ] - [ -0.0012834600000000, -0.0003210500000000, -0.0000847100000000 ] - [ 0.0280745500000000, 0.0123294300000000, -0.0252836200000000 ] - [ 0.0001945300000000, -0.0002318000000000, 0.0003734900000000 ] - [ -0.0008228900000000, -0.0090100000000000, 0.0087384200000000 ] - [ 0.0003800500000000, 0.0003243300000000, 0.0012303300000000 ] - [ -0.0017106700000000, 0.0007159300000000, 0.0017223800000000 ] - [ 0.0010798600000000, 0.0001195800000000, -0.0012580000000000 ]- atom: 3 displacement: [ 0.0099999908936393, 0.0000000000000000, -0.0000134954485574 ] forces: - [ 0.0001792800000000, 0.0009298300000000, -0.0005593500000000 ] - [ 0.0007326100000000, 0.0005023700000000, 0.0005507200000000 ] - [ -0.1069276400000000, -0.0171992200000000, -0.0265212400000000 ] - [ 0.0010642800000000, 0.0002447300000000, 0.0005471900000000 ] - [ 0.0009372800000000, -0.0002731500000000, 0.0003803900000000 ] - [ -0.0018609000000000, 0.0016198000000000, -0.0018658200000000 ] - [ 0.0010137900000000, 0.0002319200000000, 0.0003890000000000 ] - [ -0.0020822400000000, 0.0006366200000000, -0.0035261800000000 ] - [ -0.0018975400000000, 0.0011125900000000, -0.0019523800000000 ] - [ 0.0007156500000000, -0.0003622000000000, 0.0009122400000000 ] - [ 0.0038503800000000, 0.0017422200000000, -0.0007252900000000 ] - [ 0.0082884500000000, -0.0209494500000000, -0.0103928700000000 ] - [ -0.0029988900000000, 0.0011244900000000, 0.0000341200000000 ] - [ 0.0008088600000000, 0.0019407700000000, 0.0014497100000000 ] - [ -0.0064420500000000, -0.0008572000000000, 0.0006079900000000 ] - [ 0.0007625600000000, -0.0018521800000000, 0.0012123700000000 ] - [ 0.0003461900000000, -0.0012003100000000, -0.0012592600000000 ] - [ 0.0019966100000000, -0.0012366700000000, -0.0004087700000000 ] - [ -0.0002284200000000, -0.0005000500000000, 0.0007780100000000 ] - [ -0.0016821000000000, -0.0014207900000000, -0.0010596700000000 ] - [ -0.0003638100000000, 0.0005770000000000, 0.0007260300000000 ] - [ -0.0049377000000000, 0.0035737100000000, 0.0020832900000000 ] - [ 0.0003718200000000, 0.0283995700000000, 0.0027425500000000 ] - [ 0.0027466300000000, 0.0014989400000000, -0.0009301200000000 ] - [ -0.0003640900000000, 0.0009385400000000, -0.0051448800000000 ] - [ 0.0003205200000000, 0.0000950400000000, 0.0006720000000000 ] - [ 0.0012008100000000, -0.0001459500000000, 0.0011001700000000 ] - [ -0.0006007800000000, 0.0058712400000000, -0.0041364400000000 ] - [ 0.0011348300000000, 0.0001348000000000, 0.0014591800000000 ] - [ -0.0003971300000000, 0.0004046600000000, -0.0004209800000000 ] - [ -0.0118122800000000, 0.0037745600000000, 0.0063984500000000 ] - [ 0.0002312400000000, -0.0000555800000000, 0.0000170900000000 ] - [ 0.0009813700000000, 0.0003321500000000, 0.0011156000000000 ] - [ 0.0011428700000000, -0.0013843500000000, -0.0034412000000000 ] - [ -0.0005204800000000, 0.0001245000000000, -0.0008493600000000 ] - [ 0.0002399100000000, 0.0000695100000000, 0.0004688900000000 ] - [ -0.0002169100000000, -0.0001671800000000, 0.0003669900000000 ] - [ 0.0006152200000000, -0.0001023000000000, -0.0004917000000000 ] - [ 0.0008681900000000, -0.0005790800000000, -0.0009016800000000 ] - [ 0.0013939800000000, 0.0008130200000000, 0.0009725100000000 ] - [ 0.0004334300000000, -0.0006260800000000, 0.0004035800000000 ] - [ -0.0011999900000000, -0.0016872300000000, 0.0014961200000000 ] - [ -0.0001551800000000, -0.0034165900000000, 0.0026924600000000 ] - [ 0.0008337600000000, -0.0004812500000000, -0.0001272400000000 ] - [ 0.0006848600000000, -0.0000512900000000, 0.0004895300000000 ] - [ -0.0008633900000000, -0.0025653900000000, 0.0090194200000000 ] - [ 0.0018931100000000, 0.0007722300000000, 0.0002423000000000 ] - [ 0.0083349300000000, -0.0043578200000000, -0.0033179000000000 ] - [ 0.0006267600000000, -0.0003960300000000, 0.0008742200000000 ] - [ 0.0010924300000000, -0.0003776800000000, -0.0000218900000000 ] - [ 0.0004114200000000, 0.0006774400000000, 0.0011559100000000 ] - [ -0.0004796400000000, 0.0006879700000000, 0.0013436600000000 ] - [ 0.0015138300000000, -0.0004877500000000, 0.0008431300000000 ] - [ 0.0023965300000000, -0.0026803500000000, 0.0017083400000000 ] - [ 0.0028858600000000, -0.0015909600000000, -0.0006300800000000 ] - [ -0.0026029400000000, -0.0019743400000000, -0.0014513700000000 ] - [ 0.0046240600000000, 0.0001792400000000, -0.0002140100000000 ] - [ -0.0008338700000000, -0.0004640200000000, -0.0008005300000000 ] - [ 0.0010072200000000, -0.0002925700000000, -0.0006051400000000 ] - [ 0.0000824600000000, 0.0001224600000000, -0.0004789100000000 ] - [ -0.0012354000000000, -0.0002585900000000, 0.0002502300000000 ] - [ 0.0004331900000000, 0.0005136300000000, -0.0007157300000000 ] - [ -0.0014221200000000, 0.0002202000000000, -0.0004143700000000 ] - [ -0.0004495000000000, -0.0002512200000000, 0.0011495800000000 ] - [ 0.0014481900000000, -0.0003198300000000, 0.0002944600000000 ] - [ -0.0011307600000000, -0.0008558700000000, -0.0025248000000000 ] - [ 0.0040406800000000, 0.0015174100000000, 0.0066854600000000 ] - [ -0.0016169000000000, 0.0015280000000000, -0.0004846000000000 ] - [ -0.0025750300000000, 0.0011697000000000, -0.0020888400000000 ] - [ 0.0058551800000000, 0.0002201500000000, 0.0053993400000000 ] - [ -0.0023828400000000, -0.0012198800000000, -0.0023955300000000 ] - [ 0.0043318800000000, -0.0031986500000000, 0.0009350700000000 ] - [ 0.0655195500000000, -0.0040473800000000, 0.0017041300000000 ] - [ -0.0026220300000000, -0.0015605500000000, 0.0005119300000000 ] - [ -0.0027225400000000, 0.0002126100000000, 0.0002148200000000 ] - [ 0.0038963400000000, -0.0008979800000000, -0.0041880800000000 ] - [ -0.0044013700000000, -0.0008374500000000, -0.0005232600000000 ] - [ -0.0093481000000000, 0.0053230100000000, 0.0055372700000000 ] - [ 0.0044551400000000, 0.0028953900000000, -0.0031322400000000 ] - [ -0.0009762500000000, 0.0002665400000000, -0.0008059800000000 ] - [ -0.0027156400000000, 0.0001215100000000, -0.0008713800000000 ] - [ 0.0386187900000000, 0.0096164000000000, 0.0179596500000000 ] - [ -0.0024551900000000, -0.0040913800000000, 0.0066862700000000 ] - [ -0.0025300400000000, 0.0001949300000000, -0.0003735500000000 ] - [ 0.0036146400000000, 0.0021761300000000, -0.0010344100000000 ] - [ -0.0011501400000000, 0.0004840000000000, 0.0000783400000000 ] - [ -0.0023650700000000, 0.0000713000000000, -0.0024218100000000 ] - [ 0.0005892800000000, 0.0016109600000000, 0.0015491500000000 ]- atom: 3 displacement: [ -0.0099999908936393, 0.0000000000000000, 0.0000134954485574 ] forces: - [ 0.0000292500000000, 0.0002631600000000, 0.0004756200000000 ] - [ -0.0005208600000000, 0.0006849500000000, -0.0006344700000000 ] - [ 0.1054446900000000, 0.0148505000000000, 0.0241771500000000 ] - [ -0.0012716400000000, -0.0002385500000000, -0.0002604900000000 ] - [ -0.0007224000000000, 0.0002783200000000, -0.0006611300000000 ] - [ 0.0020660900000000, -0.0015996700000000, 0.0015740500000000 ] - [ -0.0008011200000000, -0.0002371500000000, -0.0006723100000000 ] - [ 0.0022783700000000, -0.0006491900000000, 0.0032148700000000 ] - [ 0.0016744300000000, -0.0011196100000000, 0.0022425500000000 ] - [ -0.0009215100000000, 0.0003558800000000, -0.0006265500000000 ] - [ -0.0016421700000000, 0.0017609800000000, -0.0013297600000000 ] - [ -0.0061002000000000, 0.0241481300000000, 0.0082782700000000 ] - [ 0.0007890100000000, 0.0023890800000000, 0.0020268300000000 ] - [ -0.0030058600000000, 0.0015664900000000, 0.0006077400000000 ] - [ 0.0042298400000000, -0.0026392100000000, 0.0014408200000000 ] - [ -0.0029601500000000, -0.0016558800000000, 0.0008447000000000 ] - [ 0.0020947000000000, -0.0007206500000000, -0.0001348200000000 ] - [ 0.0004651200000000, -0.0006901500000000, -0.0010028300000000 ] - [ -0.0022229800000000, -0.0014211400000000, 0.0006324900000000 ] - [ -0.0007785200000000, -0.0005027500000000, 0.0024646700000000 ] - [ -0.0020907900000000, 0.0013456700000000, 0.0006876100000000 ] - [ 0.0024690000000000, -0.0016234900000000, -0.0006395900000000 ] - [ 0.0021771200000000, -0.0266261200000000, -0.0041255300000000 ] - [ -0.0002853800000000, 0.0004264300000000, -0.0004820900000000 ] - [ -0.0006642000000000, -0.0009904400000000, 0.0040475700000000 ] - [ -0.0013415800000000, -0.0001350900000000, -0.0017746600000000 ] - [ -0.0001755700000000, 0.0001061400000000, 0.0000069800000000 ] - [ 0.0016296200000000, -0.0058427800000000, 0.0052036600000000 ] - [ -0.0001076100000000, -0.0000935600000000, -0.0003496200000000 ] - [ 0.0014170500000000, -0.0003603500000000, 0.0015312100000000 ] - [ 0.0108561000000000, -0.0036302500000000, -0.0073893000000000 ] - [ -0.0012532400000000, 0.0000949500000000, -0.0011233100000000 ] - [ -0.0007203100000000, -0.0002272200000000, -0.0004296800000000 ] - [ -0.0009037200000000, 0.0014757200000000, 0.0041125900000000 ] - [ 0.0002644700000000, -0.0000158900000000, 0.0001638300000000 ] - [ -0.0004927500000000, 0.0000399700000000, -0.0011573600000000 ] - [ -0.0000394000000000, 0.0000733800000000, -0.0010613900000000 ] - [ -0.0008685000000000, -0.0000062700000000, -0.0001987600000000 ] - [ -0.0001933700000000, 0.0002932300000000, 0.0003995000000000 ] - [ -0.0007298600000000, -0.0011062500000000, -0.0014874100000000 ] - [ -0.0006360800000000, -0.0005618900000000, -0.0003116400000000 ] - [ 0.0009843700000000, 0.0004938300000000, -0.0014026300000000 ] - [ 0.0003665300000000, 0.0022426400000000, -0.0028019400000000 ] - [ -0.0006219700000000, -0.0007036400000000, 0.0000417200000000 ] - [ -0.0004288600000000, -0.0000586200000000, 0.0002081900000000 ] - [ 0.0011106600000000, 0.0024088900000000, -0.0082614300000000 ] - [ -0.0021108700000000, 0.0004072100000000, -0.0001579000000000 ] - [ -0.0083932100000000, 0.0054455800000000, 0.0033341100000000 ] - [ 0.0000555300000000, 0.0006975400000000, -0.0013827400000000 ] - [ -0.0004141300000000, 0.0006661500000000, -0.0004863000000000 ] - [ -0.0010753700000000, -0.0003870600000000, -0.0006324200000000 ] - [ -0.0001990000000000, -0.0003976100000000, -0.0008305000000000 ] - [ -0.0021789600000000, 0.0001907100000000, -0.0003309300000000 ] - [ -0.0030909500000000, 0.0023718500000000, -0.0011992000000000 ] - [ -0.0006717500000000, -0.0019166000000000, -0.0014232600000000 ] - [ 0.0047878400000000, -0.0015377400000000, -0.0006028200000000 ] - [ -0.0038992400000000, -0.0003123400000000, -0.0000878600000000 ] - [ 0.0019812500000000, 0.0002058100000000, 0.0003235200000000 ] - [ 0.0001470500000000, 0.0005280800000000, 0.0001171900000000 ] - [ 0.0010701100000000, 0.0001319100000000, 0.0000043800000000 ] - [ 0.0000791700000000, 0.0000026000000000, 0.0002225800000000 ] - [ -0.0015828900000000, -0.0007724000000000, 0.0011911200000000 ] - [ 0.0002656400000000, 0.0000352700000000, 0.0008914700000000 ] - [ -0.0007006500000000, 0.0005048300000000, -0.0006713400000000 ] - [ 0.0003992800000000, -0.0004134800000000, -0.0021188000000000 ] - [ 0.0029629900000000, 0.0001293400000000, 0.0007095300000000 ] - [ -0.0032632500000000, 0.0011692000000000, -0.0042655000000000 ] - [ 0.0023575200000000, 0.0011647400000000, 0.0029135300000000 ] - [ 0.0018173400000000, 0.0015200300000000, -0.0003445700000000 ] - [ -0.0065945600000000, 0.0024708900000000, -0.0077871400000000 ] - [ 0.0016254700000000, -0.0014737100000000, -0.0000431300000000 ] - [ -0.0050698400000000, 0.0004844000000000, -0.0033723100000000 ] - [ -0.0647931400000000, 0.0030668300000000, 0.0018050900000000 ] - [ 0.0033663100000000, -0.0011319700000000, 0.0019211200000000 ] - [ 0.0008668200000000, 0.0005077000000000, 0.0015801800000000 ] - [ -0.0057221900000000, 0.0016164700000000, 0.0059883900000000 ] - [ 0.0025511400000000, 0.0001349100000000, 0.0023383700000000 ] - [ 0.0076159200000000, -0.0059260000000000, -0.0036897800000000 ] - [ -0.0026087400000000, -0.0021987300000000, 0.0013275900000000 ] - [ 0.0028143300000000, 0.0004535800000000, -0.0010051700000000 ] - [ 0.0018517000000000, -0.0008817400000000, -0.0009300300000000 ] - [ -0.0380845700000000, -0.0095166100000000, -0.0184829300000000 ] - [ 0.0032969400000000, 0.0033029000000000, -0.0048476400000000 ] - [ 0.0033953000000000, -0.0009561800000000, 0.0021655900000000 ] - [ -0.0027525000000000, -0.0013435800000000, 0.0027943000000000 ] - [ 0.0020156200000000, 0.0002776000000000, 0.0017156700000000 ] - [ 0.0014840400000000, 0.0006869300000000, 0.0006249600000000 ] - [ -0.0014473100000000, -0.0008499000000000, -0.0033403800000000 ]- atom: 3 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0002904400000000, 0.0016700900000000, -0.0004828100000000 ] - [ 0.0006276900000000, 0.0014679900000000, -0.0001853000000000 ] - [ -0.0164247800000000, -0.3161195500000000, -0.1647276900000000 ] - [ 0.0001305900000000, -0.0001567500000000, 0.0002061300000000 ] - [ 0.0003863700000000, 0.0001586900000000, -0.0001021700000000 ] - [ -0.0015000300000000, 0.0037376800000000, -0.0022002700000000 ] - [ 0.0003449900000000, 0.0000629800000000, 0.0000249500000000 ] - [ 0.0007566400000000, 0.0006751500000000, -0.0053988600000000 ] - [ -0.0012290600000000, 0.0005835700000000, 0.0000913500000000 ] - [ 0.0002486100000000, -0.0000703700000000, 0.0003320100000000 ] - [ 0.0021245000000000, 0.0014158100000000, -0.0008996000000000 ] - [ -0.0266663000000000, 0.0173484200000000, 0.0089256900000000 ] - [ -0.0035976900000000, 0.0027892100000000, 0.0015121500000000 ] - [ 0.0000332200000000, 0.0020087200000000, 0.0012088800000000 ] - [ -0.0040121600000000, 0.0010917400000000, 0.0000234100000000 ] - [ -0.0005810800000000, -0.0017248900000000, 0.0010964500000000 ] - [ 0.0001876000000000, -0.0014802700000000, -0.0000255400000000 ] - [ 0.0017214100000000, -0.0013008500000000, -0.0007131100000000 ] - [ -0.0008909200000000, -0.0006201500000000, 0.0006919400000000 ] - [ -0.0000595300000000, 0.0027284700000000, -0.0016314500000000 ] - [ -0.0010452500000000, 0.0008497300000000, 0.0007326200000000 ] - [ -0.0043870700000000, 0.0078113900000000, 0.0070844700000000 ] - [ 0.0161866500000000, 0.0336172500000000, 0.0068381800000000 ] - [ 0.0011566700000000, 0.0009166800000000, -0.0005858000000000 ] - [ -0.0005961200000000, -0.0012547200000000, -0.0028231200000000 ] - [ -0.0003775000000000, -0.0001829100000000, -0.0006854200000000 ] - [ 0.0006080900000000, 0.0000385700000000, 0.0005843600000000 ] - [ 0.0045951900000000, 0.0116472800000000, -0.0065347100000000 ] - [ 0.0007263500000000, 0.0002323400000000, 0.0008520000000000 ] - [ -0.0003553800000000, 0.0019321300000000, 0.0020323400000000 ] - [ -0.0007400200000000, -0.0007008600000000, 0.0121849800000000 ] - [ -0.0003042400000000, -0.0001889700000000, -0.0001452500000000 ] - [ 0.0008140100000000, -0.0001324100000000, 0.0005964200000000 ] - [ -0.0032523800000000, -0.0012830500000000, 0.0019805800000000 ] - [ -0.0007147400000000, 0.0002871800000000, -0.0004806900000000 ] - [ 0.0002087300000000, 0.0002589900000000, 0.0001467100000000 ] - [ -0.0009574900000000, 0.0045739900000000, -0.0001749400000000 ] - [ 0.0000342100000000, 0.0002657700000000, -0.0001591200000000 ] - [ -0.0004695000000000, -0.0002619400000000, -0.0003575900000000 ] - [ 0.0016989300000000, 0.0005149900000000, 0.0006314400000000 ] - [ 0.0003422500000000, -0.0005812200000000, 0.0004345900000000 ] - [ -0.0006375600000000, -0.0012501000000000, 0.0012322200000000 ] - [ -0.0019356400000000, 0.0013170100000000, -0.0027102300000000 ] - [ 0.0003542600000000, -0.0005213000000000, 0.0001345100000000 ] - [ 0.0002140000000000, -0.0002120500000000, 0.0006609600000000 ] - [ -0.0003019400000000, -0.0038601800000000, 0.0032384800000000 ] - [ -0.0000143900000000, -0.0003974600000000, -0.0002356400000000 ] - [ 0.0019626200000000, -0.0075366600000000, -0.0037035100000000 ] - [ 0.0002955600000000, 0.0026639700000000, -0.0001597100000000 ] - [ 0.0006429700000000, 0.0002021600000000, 0.0001224400000000 ] - [ 0.0003968800000000, -0.0001005200000000, 0.0010605800000000 ] - [ -0.0002287900000000, 0.0000193700000000, 0.0008447100000000 ] - [ 0.0017952700000000, -0.0006888000000000, 0.0005218000000000 ] - [ -0.0047869600000000, 0.0002554900000000, -0.0017209300000000 ] - [ 0.0018512100000000, -0.0017627300000000, -0.0009331500000000 ] - [ -0.0006979800000000, -0.0023975800000000, -0.0008261600000000 ] - [ 0.0015346900000000, 0.0023644000000000, 0.0004468600000000 ] - [ 0.0001137900000000, 0.0000718800000000, -0.0002200800000000 ] - [ 0.0006682200000000, -0.0014839900000000, -0.0014838500000000 ] - [ 0.0003569100000000, 0.0000324000000000, -0.0004138900000000 ] - [ -0.0007627800000000, -0.0003572800000000, 0.0003414700000000 ] - [ 0.0000268100000000, -0.0023094300000000, 0.0015963800000000 ] - [ -0.0005640200000000, 0.0004544500000000, 0.0003183500000000 ] - [ -0.0008026900000000, 0.0007429800000000, 0.0001467900000000 ] - [ 0.0033529100000000, -0.0015531500000000, -0.0008430500000000 ] - [ -0.0008895000000000, -0.0019508900000000, -0.0021098600000000 ] - [ 0.0030689800000000, 0.0019035300000000, 0.0020587600000000 ] - [ -0.0005600200000000, 0.0015896400000000, 0.0011298800000000 ] - [ -0.0009718600000000, 0.0010860100000000, -0.0013603700000000 ] - [ 0.0003903500000000, -0.0060251300000000, 0.0106411000000000 ] - [ -0.0011965800000000, -0.0016418100000000, -0.0015027400000000 ] - [ 0.0053389200000000, -0.0086186800000000, -0.0027411000000000 ] - [ 0.0080344600000000, 0.2459091500000000, 0.1243604500000000 ] - [ -0.0002634000000000, -0.0009103600000000, 0.0008225200000000 ] - [ -0.0017915000000000, 0.0003302500000000, -0.0000550900000000 ] - [ 0.0004162900000000, 0.0005765000000000, -0.0021093900000000 ] - [ -0.0031413500000000, 0.0016740500000000, 0.0004146100000000 ] - [ 0.0210722700000000, 0.0122369800000000, 0.0022366200000000 ] - [ 0.0036082500000000, -0.0070025600000000, -0.0007695900000000 ] - [ 0.0003345800000000, 0.0001808500000000, -0.0012334800000000 ] - [ -0.0003310900000000, 0.0001967100000000, -0.0007466100000000 ] - [ 0.0039998700000000, 0.0072054000000000, 0.0038930200000000 ] - [ -0.0053208600000000, -0.0076287300000000, 0.0099031000000000 ] - [ 0.0008733300000000, -0.0013862400000000, 0.0016078900000000 ] - [ 0.0014867100000000, 0.0076545600000000, 0.0016442000000000 ] - [ -0.0002749600000000, 0.0007412000000000, 0.0002213600000000 ] - [ -0.0013792000000000, -0.0003626900000000, -0.0015754500000000 ] - [ 0.0001819300000000, -0.0020765200000000, -0.0020433800000000 ]- atom: 3 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0004882100000000, -0.0004740000000000, 0.0004035700000000 ] - [ -0.0004269300000000, -0.0002770500000000, 0.0001047800000000 ] - [ 0.0160779000000000, 0.3300305300000000, 0.1751533500000000 ] - [ -0.0003478400000000, 0.0001706000000000, 0.0000821500000000 ] - [ -0.0001692500000000, -0.0001456200000000, -0.0001844100000000 ] - [ 0.0017188700000000, -0.0037277600000000, 0.0019253300000000 ] - [ -0.0001294000000000, -0.0000777600000000, -0.0003128900000000 ] - [ -0.0005207700000000, -0.0007098300000000, 0.0050855400000000 ] - [ 0.0010088900000000, -0.0005947600000000, 0.0001941700000000 ] - [ -0.0004649200000000, 0.0000603000000000, -0.0000472200000000 ] - [ 0.0000699200000000, 0.0020944100000000, -0.0011569300000000 ] - [ 0.0293356500000000, -0.0141541400000000, -0.0111848300000000 ] - [ 0.0013906100000000, 0.0007174500000000, 0.0005470400000000 ] - [ -0.0022363600000000, 0.0014961100000000, 0.0008454700000000 ] - [ 0.0018150500000000, -0.0046055700000000, 0.0020218200000000 ] - [ -0.0016211700000000, -0.0017835500000000, 0.0009589600000000 ] - [ 0.0022754100000000, -0.0004517000000000, -0.0013879900000000 ] - [ 0.0007384200000000, -0.0006287000000000, -0.0007021300000000 ] - [ -0.0015710200000000, -0.0013090900000000, 0.0007217000000000 ] - [ -0.0023971200000000, -0.0046588800000000, 0.0030361100000000 ] - [ -0.0014157200000000, 0.0010777900000000, 0.0006821300000000 ] - [ 0.0019226600000000, -0.0058545200000000, -0.0056108800000000 ] - [ -0.0141521500000000, -0.0324664500000000, -0.0084546100000000 ] - [ 0.0013060200000000, 0.0010143300000000, -0.0008300000000000 ] - [ -0.0004187700000000, 0.0012421000000000, 0.0017152800000000 ] - [ -0.0006489500000000, 0.0001485300000000, -0.0004228300000000 ] - [ 0.0004167600000000, -0.0000767500000000, 0.0005232700000000 ] - [ -0.0034977100000000, -0.0115688300000000, 0.0076204400000000 ] - [ 0.0002987700000000, -0.0001966600000000, 0.0002526900000000 ] - [ 0.0013790600000000, -0.0018942300000000, -0.0009129100000000 ] - [ -0.0002583000000000, 0.0008752000000000, -0.0132999000000000 ] - [ -0.0007230100000000, 0.0002262500000000, -0.0009667000000000 ] - [ -0.0005552500000000, 0.0002505000000000, 0.0000814500000000 ] - [ 0.0035331700000000, 0.0014160500000000, -0.0013101600000000 ] - [ 0.0004545900000000, -0.0001755100000000, -0.0002025700000000 ] - [ -0.0004690100000000, -0.0001458400000000, -0.0008303100000000 ] - [ 0.0006856900000000, -0.0047112500000000, -0.0005179800000000 ] - [ -0.0002936300000000, -0.0003823100000000, -0.0005253400000000 ] - [ 0.0011525100000000, -0.0000267300000000, -0.0001477200000000 ] - [ -0.0010270100000000, -0.0008073900000000, -0.0011411900000000 ] - [ -0.0005420300000000, -0.0006120700000000, -0.0003511600000000 ] - [ 0.0004422700000000, 0.0000718700000000, -0.0011668900000000 ] - [ 0.0021226400000000, -0.0025385000000000, 0.0026147100000000 ] - [ -0.0001541800000000, -0.0006749300000000, -0.0002179800000000 ] - [ 0.0000463900000000, 0.0000975800000000, 0.0000213700000000 ] - [ 0.0005474200000000, 0.0037512500000000, -0.0026234900000000 ] - [ -0.0001826100000000, 0.0015986400000000, 0.0003201200000000 ] - [ -0.0021898200000000, 0.0087740400000000, 0.0038042000000000 ] - [ 0.0003846000000000, -0.0023899700000000, -0.0003587300000000 ] - [ 0.0000417100000000, 0.0000809400000000, -0.0006268500000000 ] - [ -0.0010782400000000, 0.0003834100000000, -0.0005537200000000 ] - [ -0.0004566500000000, 0.0002554200000000, -0.0003545000000000 ] - [ -0.0024974100000000, 0.0004147700000000, -0.0000196800000000 ] - [ 0.0041305200000000, -0.0005348500000000, 0.0022401000000000 ] - [ 0.0003494700000000, -0.0017449600000000, -0.0011215000000000 ] - [ 0.0029078100000000, -0.0011150300000000, -0.0012364600000000 ] - [ -0.0004266000000000, -0.0026143700000000, -0.0008995800000000 ] - [ 0.0010422900000000, -0.0003261000000000, -0.0002560200000000 ] - [ 0.0004828500000000, 0.0017299100000000, 0.0010081300000000 ] - [ 0.0007969400000000, 0.0002210900000000, -0.0000629500000000 ] - [ -0.0003880200000000, 0.0001022400000000, 0.0001349600000000 ] - [ -0.0011849500000000, 0.0020511800000000, -0.0011314800000000 ] - [ -0.0005902000000000, -0.0001988100000000, 0.0001591400000000 ] - [ -0.0003496200000000, -0.0004856900000000, 0.0003301000000000 ] - [ -0.0015054600000000, 0.0008385900000000, -0.0009755600000000 ] - [ 0.0027331600000000, 0.0012337300000000, 0.0002969300000000 ] - [ -0.0023226300000000, 0.0007869700000000, 0.0003824100000000 ] - [ 0.0013157900000000, 0.0011006000000000, 0.0013054900000000 ] - [ 0.0002211400000000, 0.0016090000000000, -0.0010724100000000 ] - [ -0.0011643300000000, 0.0087353400000000, -0.0130408300000000 ] - [ 0.0004446000000000, -0.0010500900000000, -0.0009294600000000 ] - [ -0.0060873100000000, 0.0059308600000000, 0.0002933900000000 ] - [ -0.0074805200000000, -0.2616858300000000, -0.1318366900000000 ] - [ 0.0010199700000000, -0.0017861600000000, 0.0016128100000000 ] - [ -0.0000530900000000, 0.0003873900000000, 0.0018663700000000 ] - [ -0.0022769000000000, 0.0001488800000000, 0.0039828300000000 ] - [ 0.0013102200000000, -0.0024160000000000, 0.0014059000000000 ] - [ -0.0230303600000000, -0.0130836400000000, -0.0004467200000000 ] - [ -0.0017544800000000, 0.0077654600000000, -0.0009996900000000 ] - [ 0.0015080600000000, 0.0005424400000000, -0.0005795400000000 ] - [ -0.0005374800000000, -0.0009569900000000, -0.0010488200000000 ] - [ -0.0045402600000000, -0.0079205500000000, -0.0054203300000000 ] - [ 0.0062351500000000, 0.0068773000000000, -0.0081843100000000 ] - [ -0.0000041900000000, 0.0006234600000000, 0.0001831900000000 ] - [ -0.0006164900000000, -0.0068658000000000, 0.0001214600000000 ] - [ 0.0011531900000000, 0.0000223500000000, 0.0015776400000000 ] - [ 0.0005152800000000, 0.0011222100000000, -0.0002121800000000 ] - [ -0.0010615200000000, 0.0028281900000000, 0.0002605200000000 ]- atom: 3 displacement: [ -0.0037575653796767, 0.0000000000000000, 0.0092671841687459 ] forces: - [ -0.0007042200000000, 0.0005915800000000, 0.0004323200000000 ] - [ 0.0005057000000000, 0.0011137100000000, -0.0003584000000000 ] - [ 0.0166222800000000, -0.1490705500000000, -0.1495063400000000 ] - [ -0.0001699500000000, -0.0000313800000000, 0.0002776600000000 ] - [ 0.0002765000000000, 0.0000679000000000, -0.0000346900000000 ] - [ -0.0007528300000000, 0.0013159300000000, -0.0006711300000000 ] - [ 0.0002568400000000, 0.0000665000000000, -0.0001047700000000 ] - [ -0.0021854900000000, -0.0050762400000000, 0.0008890500000000 ] - [ -0.0013739800000000, -0.0003783700000000, 0.0022803400000000 ] - [ 0.0003000900000000, -0.0000429800000000, 0.0001743900000000 ] - [ 0.0009468100000000, 0.0016233900000000, -0.0010896000000000 ] - [ -0.0093487500000000, 0.0156851100000000, -0.0028805300000000 ] - [ -0.0035399000000000, 0.0026547200000000, 0.0020699100000000 ] - [ -0.0002956500000000, 0.0019034400000000, 0.0011259500000000 ] - [ -0.0005871900000000, -0.0018261500000000, -0.0001355300000000 ] - [ -0.0010046400000000, -0.0017353900000000, 0.0010767500000000 ] - [ -0.0015894600000000, 0.0003778700000000, 0.0026998200000000 ] - [ 0.0019510100000000, -0.0012778400000000, -0.0008206700000000 ] - [ -0.0009654800000000, -0.0008117700000000, 0.0005492600000000 ] - [ -0.0019363400000000, -0.0010477700000000, 0.0002298300000000 ] - [ -0.0011815700000000, 0.0008972600000000, 0.0008876700000000 ] - [ -0.0028335900000000, 0.0067322700000000, 0.0052157500000000 ] - [ 0.0018048500000000, -0.0042373900000000, -0.0119338000000000 ] - [ 0.0008463300000000, 0.0007960000000000, -0.0004930500000000 ] - [ -0.0027114700000000, -0.0018895000000000, 0.0030771300000000 ] - [ -0.0003220800000000, -0.0001204400000000, -0.0007350000000000 ] - [ 0.0004541200000000, 0.0000624000000000, 0.0004499400000000 ] - [ 0.0010236300000000, 0.0021219500000000, -0.0041508700000000 ] - [ 0.0007659900000000, 0.0001326800000000, 0.0008729900000000 ] - [ -0.0003439700000000, 0.0011732900000000, 0.0029122000000000 ] - [ 0.0059243400000000, 0.0204075300000000, 0.0242741100000000 ] - [ -0.0004324300000000, -0.0001030200000000, -0.0001695500000000 ] - [ 0.0005770200000000, -0.0000150200000000, -0.0003519100000000 ] - [ -0.0018569200000000, 0.0000199600000000, 0.0016700800000000 ] - [ -0.0008001300000000, -0.0002754300000000, 0.0015328700000000 ] - [ 0.0002253300000000, 0.0002322600000000, -0.0002578000000000 ] - [ -0.0001028700000000, 0.0005735700000000, -0.0025057100000000 ] - [ -0.0002433100000000, 0.0001311200000000, -0.0000889500000000 ] - [ -0.0006713400000000, -0.0000454900000000, 0.0002713300000000 ] - [ 0.0012537300000000, 0.0003072200000000, -0.0001291300000000 ] - [ 0.0006605000000000, -0.0003605600000000, 0.0006464000000000 ] - [ -0.0009137500000000, -0.0021416700000000, 0.0022619500000000 ] - [ 0.0017554800000000, -0.0029875100000000, -0.0011104000000000 ] - [ 0.0000315600000000, -0.0003980900000000, 0.0003187000000000 ] - [ 0.0000339600000000, -0.0000937300000000, 0.0013394900000000 ] - [ 0.0033228900000000, -0.0034918900000000, 0.0086058400000000 ] - [ -0.0007257800000000, 0.0002088100000000, -0.0004373600000000 ] - [ -0.0011536800000000, -0.0018836400000000, -0.0025188000000000 ] - [ 0.0008274100000000, 0.0001197900000000, -0.0009713400000000 ] - [ 0.0002871300000000, 0.0001045700000000, 0.0002213500000000 ] - [ 0.0010964100000000, 0.0004309900000000, 0.0020975300000000 ] - [ 0.0000758400000000, 0.0009878000000000, 0.0022616000000000 ] - [ -0.0005261500000000, -0.0001538400000000, -0.0002165700000000 ] - [ -0.0031696100000000, 0.0006092700000000, -0.0012623700000000 ] - [ 0.0022697700000000, -0.0016544000000000, -0.0008347900000000 ] - [ -0.0008950400000000, -0.0021246200000000, 0.0004909800000000 ] - [ -0.0011652100000000, 0.0002686000000000, 0.0025078100000000 ] - [ 0.0005871000000000, 0.0000488200000000, -0.0000357000000000 ] - [ 0.0005153700000000, -0.0020199700000000, -0.0019062800000000 ] - [ 0.0002780000000000, 0.0001983800000000, -0.0004760000000000 ] - [ -0.0004091600000000, -0.0002206900000000, 0.0001254500000000 ] - [ -0.0010652300000000, -0.0003772100000000, 0.0017928400000000 ] - [ -0.0011228700000000, 0.0002331800000000, 0.0003237400000000 ] - [ 0.0003055800000000, 0.0002567000000000, -0.0006961200000000 ] - [ 0.0038448400000000, -0.0009641500000000, -0.0032761500000000 ] - [ -0.0003429200000000, -0.0012528400000000, -0.0012315200000000 ] - [ 0.0046061500000000, 0.0006285900000000, -0.0052505400000000 ] - [ -0.0009323600000000, 0.0015325500000000, 0.0013110900000000 ] - [ -0.0006180500000000, 0.0011390300000000, -0.0010806400000000 ] - [ 0.0000739900000000, 0.0046579100000000, 0.0052058300000000 ] - [ -0.0009590900000000, -0.0015703800000000, -0.0016313100000000 ] - [ 0.0039022800000000, -0.0058965100000000, -0.0039452400000000 ] - [ -0.0190272700000000, 0.1122861800000000, 0.1252974600000000 ] - [ 0.0006556000000000, -0.0011367900000000, 0.0007627500000000 ] - [ -0.0024049700000000, -0.0003666100000000, -0.0013560800000000 ] - [ 0.0011131100000000, 0.0005770300000000, -0.0066148100000000 ] - [ -0.0008401100000000, 0.0001553100000000, 0.0022905000000000 ] - [ 0.0115501400000000, 0.0032471800000000, 0.0009679500000000 ] - [ 0.0000676400000000, 0.0015528900000000, 0.0030122100000000 ] - [ 0.0009988600000000, 0.0002306300000000, -0.0013708300000000 ] - [ 0.0003129400000000, -0.0000946200000000, -0.0012459200000000 ] - [ -0.0014204200000000, 0.0007567000000000, 0.0064413300000000 ] - [ 0.0012415100000000, 0.0006337200000000, 0.0027155300000000 ] - [ 0.0010144100000000, -0.0009805500000000, 0.0015968300000000 ] - [ -0.0006060000000000, 0.0084247000000000, -0.0071200800000000 ] - [ -0.0005567800000000, 0.0001908700000000, 0.0000556300000000 ] - [ -0.0016159700000000, 0.0000862000000000, -0.0008280500000000 ] - [ 0.0012609500000000, -0.0003990800000000, -0.0037857900000000 ]- atom: 3 displacement: [ 0.0037575653796767, 0.0000000000000000, -0.0092671841687459 ] forces: - [ 0.0009107200000000, 0.0005995700000000, -0.0005193300000000 ] - [ -0.0002965200000000, 0.0000735800000000, 0.0002728600000000 ] - [ -0.0157801300000000, 0.1535482500000000, 0.1513180700000000 ] - [ -0.0000418200000000, 0.0000363300000000, 0.0000075400000000 ] - [ -0.0000639400000000, -0.0000615800000000, -0.0002485100000000 ] - [ 0.0009605000000000, -0.0012945300000000, 0.0003747500000000 ] - [ -0.0000442800000000, -0.0000716000000000, -0.0001778500000000 ] - [ 0.0024214000000000, 0.0051166600000000, -0.0011963600000000 ] - [ 0.0011650200000000, 0.0003633100000000, -0.0019889700000000 ] - [ -0.0005115300000000, 0.0000375500000000, 0.0001097100000000 ] - [ 0.0012593700000000, 0.0018812000000000, -0.0009632100000000 ] - [ 0.0115218200000000, -0.0122978000000000, 0.0009478800000000 ] - [ 0.0013303300000000, 0.0008604500000000, -0.0000116000000000 ] - [ -0.0019059600000000, 0.0016024100000000, 0.0009293100000000 ] - [ -0.0016239800000000, -0.0016713300000000, 0.0021964100000000 ] - [ -0.0011964600000000, -0.0017714200000000, 0.0009797400000000 ] - [ 0.0040524100000000, -0.0023058400000000, -0.0041183900000000 ] - [ 0.0005096200000000, -0.0006509600000000, -0.0005925300000000 ] - [ -0.0014898800000000, -0.0011133500000000, 0.0008640400000000 ] - [ -0.0005255400000000, -0.0008724200000000, 0.0011895400000000 ] - [ -0.0012781100000000, 0.0010307400000000, 0.0005261800000000 ] - [ 0.0003670200000000, -0.0047543000000000, -0.0037495400000000 ] - [ 0.0007216900000000, 0.0063665600000000, 0.0105907500000000 ] - [ 0.0016113800000000, 0.0011315000000000, -0.0009189100000000 ] - [ 0.0016653100000000, 0.0018220200000000, -0.0041731100000000 ] - [ -0.0007036400000000, 0.0000798800000000, -0.0003731300000000 ] - [ 0.0005705600000000, -0.0001015900000000, 0.0006540400000000 ] - [ 0.0000024900000000, -0.0021538200000000, 0.0052420400000000 ] - [ 0.0002589900000000, -0.0000928700000000, 0.0002326100000000 ] - [ 0.0013652600000000, -0.0011280100000000, -0.0017993200000000 ] - [ -0.0071206800000000, -0.0207914500000000, -0.0259488200000000 ] - [ -0.0005914700000000, 0.0001412400000000, -0.0009326200000000 ] - [ -0.0003192600000000, 0.0001240300000000, 0.0010448800000000 ] - [ 0.0021000700000000, 0.0000915100000000, -0.0009586600000000 ] - [ 0.0005434600000000, 0.0003884900000000, -0.0022239000000000 ] - [ -0.0004790500000000, -0.0001213100000000, -0.0004331000000000 ] - [ -0.0001500500000000, -0.0006687000000000, 0.0018175700000000 ] - [ -0.0000131100000000, -0.0002406900000000, -0.0005994700000000 ] - [ 0.0013481400000000, -0.0002405000000000, -0.0007797400000000 ] - [ -0.0005762100000000, -0.0005931800000000, -0.0003808500000000 ] - [ -0.0008742400000000, -0.0008290600000000, -0.0005618000000000 ] - [ 0.0007038800000000, 0.0009502100000000, -0.0021713100000000 ] - [ -0.0015523500000000, 0.0018096300000000, 0.0010417400000000 ] - [ 0.0001766000000000, -0.0007865300000000, -0.0004001300000000 ] - [ 0.0002203400000000, -0.0000174000000000, -0.0006529400000000 ] - [ -0.0030235900000000, 0.0033397400000000, -0.0078768700000000 ] - [ 0.0005190500000000, 0.0009731700000000, 0.0005207500000000 ] - [ 0.0009339000000000, 0.0030729400000000, 0.0026101000000000 ] - [ -0.0001420200000000, 0.0001669600000000, 0.0004755700000000 ] - [ 0.0003931200000000, 0.0001810100000000, -0.0007247200000000 ] - [ -0.0017864500000000, -0.0001456900000000, -0.0015967800000000 ] - [ -0.0007532900000000, -0.0006974400000000, -0.0017460800000000 ] - [ -0.0001418000000000, -0.0001367900000000, 0.0007246700000000 ] - [ 0.0024766400000000, -0.0008877700000000, 0.0017637200000000 ] - [ -0.0000720100000000, -0.0018532100000000, -0.0012200500000000 ] - [ 0.0030995700000000, -0.0013877000000000, -0.0025418400000000 ] - [ 0.0020761900000000, -0.0004524700000000, -0.0029181600000000 ] - [ 0.0005685700000000, -0.0003029200000000, -0.0004355700000000 ] - [ 0.0006405900000000, 0.0022827500000000, 0.0014318500000000 ] - [ 0.0008736900000000, 0.0000568400000000, -0.0000002800000000 ] - [ -0.0007450200000000, -0.0000347200000000, 0.0003519400000000 ] - [ -0.0000878200000000, 0.0001198900000000, -0.0013122700000000 ] - [ -0.0000311100000000, 0.0000209700000000, 0.0001494000000000 ] - [ -0.0014604900000000, -0.0000012000000000, 0.0011662100000000 ] - [ -0.0019932500000000, 0.0002314200000000, 0.0014654700000000 ] - [ 0.0021831100000000, 0.0005244700000000, -0.0005806400000000 ] - [ -0.0038540900000000, 0.0020729600000000, 0.0076763900000000 ] - [ 0.0016853100000000, 0.0011640300000000, 0.0011269300000000 ] - [ -0.0001376000000000, 0.0015528900000000, -0.0013521300000000 ] - [ -0.0008077000000000, -0.0019710600000000, -0.0076606000000000 ] - [ 0.0002070300000000, -0.0011253500000000, -0.0008027100000000 ] - [ -0.0046436600000000, 0.0031740800000000, 0.0015084100000000 ] - [ 0.0191342300000000, -0.1191962500000000, -0.1241234200000000 ] - [ 0.0000953400000000, -0.0015551800000000, 0.0016696300000000 ] - [ 0.0005699700000000, 0.0010954700000000, 0.0031782400000000 ] - [ -0.0029621700000000, 0.0001527800000000, 0.0084109300000000 ] - [ -0.0010154700000000, -0.0008710700000000, -0.0004827700000000 ] - [ -0.0133408100000000, -0.0039671300000000, 0.0008356700000000 ] - [ 0.0017708600000000, -0.0008398400000000, -0.0048396400000000 ] - [ 0.0008438800000000, 0.0004935200000000, -0.0004449200000000 ] - [ -0.0011807200000000, -0.0006657900000000, -0.0005423100000000 ] - [ 0.0004790000000000, -0.0015030200000000, -0.0083417700000000 ] - [ -0.0004044200000000, -0.0014175200000000, -0.0008477100000000 ] - [ -0.0001389000000000, 0.0002155400000000, 0.0002037900000000 ] - [ 0.0014913500000000, -0.0077069200000000, 0.0089167500000000 ] - [ 0.0014234600000000, 0.0005687400000000, 0.0017352700000000 ] - [ 0.0007439300000000, 0.0006776700000000, -0.0009736300000000 ] - [ -0.0021345300000000, 0.0011563000000000, 0.0019776200000000 ]- atom: 11 displacement: [ 0.0099999908936393, 0.0000000000000000, -0.0000134954485574 ] forces: - [ 0.0000516700000000, -0.0023321600000000, 0.0027871900000000 ] - [ 0.0006112200000000, 0.0012488600000000, -0.0005556500000000 ] - [ 0.0026466200000000, 0.0010326800000000, 0.0010884500000000 ] - [ 0.0071236400000000, -0.0279079500000000, -0.0081883200000000 ] - [ -0.0017858500000000, 0.0024995500000000, -0.0035420000000000 ] - [ 0.0020135500000000, -0.0011337900000000, 0.0015023700000000 ] - [ -0.0052319800000000, -0.0029120800000000, -0.0017411900000000 ] - [ 0.0019680100000000, 0.0005181200000000, 0.0007174800000000 ] - [ 0.0016785200000000, -0.0007548300000000, 0.0021303800000000 ] - [ -0.0038068600000000, 0.0017996300000000, -0.0035164500000000 ] - [ -0.4557634200000000, 0.0357247100000000, -0.0139238000000000 ] - [ 0.0079821200000000, 0.0013257300000000, -0.0005095100000000 ] - [ 0.0017491400000000, 0.0016922000000000, 0.0019125900000000 ] - [ -0.0022697000000000, 0.0016103400000000, 0.0000925900000000 ] - [ 0.0029843700000000, -0.0020420300000000, 0.0011149100000000 ] - [ -0.0058618900000000, 0.0002421500000000, 0.0012907100000000 ] - [ 0.0020367800000000, -0.0009749200000000, 0.0002598900000000 ] - [ -0.0015406600000000, -0.0000630200000000, 0.0001591900000000 ] - [ -0.0064974900000000, -0.0073267900000000, 0.0003134600000000 ] - [ 0.0011244200000000, 0.0001496800000000, 0.0006716600000000 ] - [ -0.0029150700000000, 0.0010210600000000, -0.0008287100000000 ] - [ 0.0005515000000000, 0.0000238300000000, 0.0010321100000000 ] - [ 0.0073968100000000, 0.0035607700000000, -0.0023837800000000 ] - [ 0.0530470500000000, 0.0053365000000000, -0.0092687300000000 ] - [ 0.0018852700000000, 0.0015536700000000, 0.0047993000000000 ] - [ -0.0008013300000000, -0.0004860000000000, -0.0062767400000000 ] - [ -0.0035897700000000, -0.0007216600000000, -0.0004347300000000 ] - [ 0.0019783600000000, -0.0001257800000000, 0.0015967900000000 ] - [ -0.0005690200000000, -0.0003625300000000, -0.0027994500000000 ] - [ 0.0018318900000000, 0.0001990300000000, 0.0026322900000000 ] - [ 0.0012550400000000, 0.0004749500000000, -0.0004807500000000 ] - [ 0.0126863000000000, -0.0189489900000000, 0.0229927700000000 ] - [ 0.0213412700000000, 0.0036748200000000, -0.0217956100000000 ] - [ 0.0024050500000000, 0.0000599400000000, 0.0013340200000000 ] - [ 0.0001190600000000, -0.0006556000000000, 0.0011518300000000 ] - [ -0.0004267000000000, 0.0000632900000000, 0.0000855000000000 ] - [ 0.0021091300000000, -0.0018636600000000, -0.0021721200000000 ] - [ 0.0003035300000000, 0.0012069600000000, 0.0003402100000000 ] - [ -0.0000511800000000, 0.0007283400000000, 0.0015044800000000 ] - [ 0.0014333900000000, 0.0001841100000000, 0.0001431500000000 ] - [ -0.0004073900000000, 0.0002730600000000, -0.0026036700000000 ] - [ 0.0016808700000000, -0.0004595800000000, 0.0012581500000000 ] - [ 0.0015047700000000, -0.0009627700000000, -0.0012366900000000 ] - [ 0.0008462400000000, -0.0025722400000000, 0.0008909400000000 ] - [ -0.0029666200000000, 0.0007145000000000, -0.0014488300000000 ] - [ 0.0013401000000000, -0.0000445500000000, 0.0017447800000000 ] - [ 0.0138142200000000, 0.0266613800000000, 0.0055273600000000 ] - [ 0.0025297300000000, -0.0001493700000000, 0.0001266300000000 ] - [ 0.0015346300000000, -0.0013509500000000, -0.0010636700000000 ] - [ 0.0020874400000000, 0.0000802100000000, 0.0018675800000000 ] - [ -0.0011123700000000, -0.0002891200000000, -0.0018470400000000 ] - [ 0.0032380400000000, 0.0016172100000000, 0.0041148800000000 ] - [ 0.0541315000000000, -0.0165389500000000, 0.0203198700000000 ] - [ 0.0054501500000000, -0.0018512400000000, 0.0018095600000000 ] - [ -0.0037696000000000, -0.0018687300000000, -0.0031650300000000 ] - [ 0.0060632400000000, -0.0011048600000000, 0.0004197900000000 ] - [ -0.0021498100000000, -0.0012707100000000, -0.0018981600000000 ] - [ -0.0021264600000000, 0.0012316200000000, 0.0015636300000000 ] - [ -0.0001101700000000, 0.0000687200000000, -0.0001840500000000 ] - [ 0.0010854100000000, -0.0014963300000000, -0.0024042700000000 ] - [ 0.0055243900000000, 0.0007973800000000, -0.0003294100000000 ] - [ -0.0022254900000000, -0.0003984700000000, 0.0000086600000000 ] - [ 0.0007692600000000, -0.0022240500000000, 0.0027818800000000 ] - [ -0.0023780600000000, 0.0004144100000000, -0.0005754900000000 ] - [ -0.0010497500000000, 0.0021985200000000, -0.0030994700000000 ] - [ 0.0009057000000000, -0.0013913300000000, -0.0012668600000000 ] - [ -0.0036787600000000, 0.0008990500000000, -0.0047603200000000 ] - [ 0.0069795700000000, -0.0007055300000000, 0.0080231600000000 ] - [ 0.0113719000000000, 0.0043156100000000, -0.0002962900000000 ] - [ -0.0052611800000000, 0.0009179800000000, -0.0026359400000000 ] - [ 0.0020623400000000, -0.0028867500000000, 0.0037473700000000 ] - [ -0.0042309800000000, -0.0002605500000000, -0.0043044600000000 ] - [ -0.0077031700000000, -0.0034373200000000, 0.0008301100000000 ] - [ 0.1318835300000000, -0.0431208100000000, 0.0129094200000000 ] - [ 0.0025484700000000, -0.0013042700000000, 0.0052871500000000 ] - [ -0.0063492300000000, -0.0010068100000000, -0.0026770400000000 ] - [ 0.1544504100000000, 0.0314694600000000, -0.0097136700000000 ] - [ -0.0091119300000000, 0.0018752300000000, -0.0015011300000000 ] - [ -0.0031317700000000, 0.0007640300000000, 0.0015996300000000 ] - [ 0.0019389600000000, 0.0006957700000000, -0.0038159300000000 ] - [ 0.0201708000000000, -0.0020897000000000, -0.0005474600000000 ] - [ -0.0047659900000000, 0.0003472300000000, -0.0020684900000000 ] - [ -0.0126375700000000, 0.0051748000000000, -0.0076266400000000 ] - [ -0.0072434000000000, -0.0083888300000000, 0.0129565100000000 ] - [ -0.0014662600000000, 0.0006613200000000, 0.0011012300000000 ] - [ 0.0029584800000000, 0.0091692300000000, -0.0066241400000000 ] - [ 0.0033033200000000, 0.0099016900000000, 0.0094929500000000 ] - [ -0.0055003200000000, -0.0003937500000000, -0.0039229000000000 ]- atom: 11 displacement: [ -0.0099999908936393, 0.0000000000000000, 0.0000134954485574 ] forces: - [ 0.0001449100000000, 0.0034990100000000, -0.0028525000000000 ] - [ -0.0003963000000000, -0.0000679400000000, 0.0004738000000000 ] - [ -0.0028497800000000, -0.0010219200000000, -0.0008020100000000 ] - [ -0.0072702100000000, 0.0281132300000000, 0.0084901500000000 ] - [ 0.0020120200000000, -0.0024928400000000, 0.0032554200000000 ] - [ -0.0018015300000000, 0.0011348000000000, -0.0017826300000000 ] - [ 0.0054451600000000, 0.0029139700000000, 0.0014652900000000 ] - [ -0.0017541800000000, -0.0005220000000000, -0.0009998300000000 ] - [ -0.0018852700000000, 0.0007466000000000, -0.0018397400000000 ] - [ 0.0035894400000000, -0.0018045800000000, 0.0037971600000000 ] - [ 0.4547583100000000, -0.0417080300000000, 0.0152293300000000 ] - [ -0.0057669800000000, 0.0021881900000000, -0.0015499400000000 ] - [ -0.0039484700000000, 0.0018175300000000, 0.0001481200000000 ] - [ 0.0000745800000000, 0.0019003400000000, 0.0019636100000000 ] - [ -0.0051771500000000, -0.0014694100000000, 0.0009412900000000 ] - [ 0.0036734700000000, -0.0037439200000000, 0.0007695900000000 ] - [ 0.0004180900000000, -0.0009460300000000, -0.0016654900000000 ] - [ 0.0040015600000000, -0.0018628900000000, -0.0015713500000000 ] - [ 0.0040030800000000, 0.0054251900000000, 0.0011202000000000 ] - [ -0.0035790000000000, -0.0020754300000000, 0.0007418400000000 ] - [ 0.0004578200000000, 0.0009016100000000, 0.0022365200000000 ] - [ -0.0030054000000000, 0.0018990700000000, 0.0003815000000000 ] - [ -0.0049097200000000, -0.0016188400000000, 0.0009531600000000 ] - [ -0.0518770600000000, -0.0035896900000000, 0.0080179500000000 ] - [ -0.0028966100000000, -0.0015734300000000, -0.0058761600000000 ] - [ -0.0002180100000000, 0.0004574900000000, 0.0051812500000000 ] - [ 0.0046056500000000, 0.0007099200000000, 0.0015370700000000 ] - [ -0.0009506500000000, 0.0000853900000000, -0.0004899400000000 ] - [ 0.0015915400000000, 0.0004009700000000, 0.0038986800000000 ] - [ -0.0008048100000000, -0.0001609500000000, -0.0015225200000000 ] - [ -0.0022751200000000, -0.0004308000000000, -0.0006304300000000 ] - [ -0.0137389000000000, 0.0191595900000000, -0.0243367300000000 ] - [ -0.0207742700000000, -0.0034412500000000, 0.0220762200000000 ] - [ -0.0021476400000000, 0.0000518500000000, -0.0006430500000000 ] - [ -0.0003722600000000, 0.0007590300000000, -0.0018399600000000 ] - [ 0.0001760100000000, 0.0000450400000000, -0.0007731500000000 ] - [ -0.0023498300000000, 0.0017313900000000, 0.0014630700000000 ] - [ -0.0005497600000000, -0.0013313000000000, -0.0010385600000000 ] - [ 0.0007243200000000, -0.0010241400000000, -0.0020143900000000 ] - [ -0.0007472200000000, -0.0004706300000000, -0.0006480800000000 ] - [ 0.0002030400000000, -0.0014518900000000, 0.0026699300000000 ] - [ -0.0018860100000000, -0.0007240800000000, -0.0011708100000000 ] - [ -0.0012914600000000, -0.0002293200000000, 0.0011436900000000 ] - [ -0.0006300400000000, 0.0013828500000000, -0.0009699700000000 ] - [ 0.0032200000000000, -0.0008481700000000, 0.0020825400000000 ] - [ -0.0010832600000000, -0.0000641100000000, -0.0010489400000000 ] - [ -0.0139006000000000, -0.0251160900000000, -0.0053772000000000 ] - [ -0.0027358500000000, 0.0013382800000000, -0.0000404900000000 ] - [ -0.0008537500000000, 0.0016367200000000, 0.0005479200000000 ] - [ -0.0013982400000000, 0.0001997700000000, -0.0023745900000000 ] - [ 0.0004298500000000, 0.0005714800000000, 0.0023339600000000 ] - [ -0.0039117800000000, -0.0013235900000000, -0.0035977300000000 ] - [ -0.0535628700000000, 0.0158045300000000, -0.0192653100000000 ] - [ -0.0061440600000000, 0.0015618400000000, -0.0013010100000000 ] - [ 0.0059786200000000, -0.0016407000000000, 0.0010987100000000 ] - [ -0.0038460100000000, -0.0024050600000000, -0.0024722700000000 ] - [ 0.0033050800000000, 0.0010142800000000, 0.0014214700000000 ] - [ 0.0032656800000000, -0.0014883800000000, -0.0020349400000000 ] - [ 0.0012647800000000, 0.0001854500000000, -0.0002913600000000 ] - [ 0.0000627600000000, 0.0017477400000000, 0.0019187300000000 ] - [ -0.0066454600000000, -0.0010685800000000, 0.0008254700000000 ] - [ 0.0010694000000000, 0.0001443200000000, 0.0004644900000000 ] - [ -0.0019175400000000, 0.0024706700000000, -0.0023009300000000 ] - [ 0.0012213000000000, -0.0001592300000000, 0.0010497800000000 ] - [ 0.0028967600000000, -0.0029052800000000, 0.0012850600000000 ] - [ 0.0009298900000000, 0.0006687900000000, -0.0005506000000000 ] - [ 0.0044261700000000, 0.0017904000000000, 0.0071714700000000 ] - [ -0.0062242700000000, 0.0033995700000000, -0.0055869300000000 ] - [ -0.0121254100000000, -0.0016631400000000, -0.0021489200000000 ] - [ 0.0044996900000000, 0.0017766800000000, 0.0001994600000000 ] - [ -0.0028183300000000, 0.0001887900000000, -0.0061688300000000 ] - [ 0.0034720300000000, -0.0024263900000000, 0.0018619000000000 ] - [ 0.0084411800000000, 0.0007339800000000, 0.0016078300000000 ] - [ -0.1411624300000000, 0.0459586000000000, -0.0124536500000000 ] - [ -0.0044026700000000, 0.0020182500000000, -0.0034196100000000 ] - [ 0.0044928700000000, 0.0017253200000000, 0.0044791400000000 ] - [ -0.1435788900000000, -0.0285616200000000, 0.0100177900000000 ] - [ 0.0072667100000000, -0.0026060200000000, 0.0033150900000000 ] - [ 0.0049676000000000, -0.0000342000000000, -0.0033880000000000 ] - [ -0.0001220700000000, 0.0000451400000000, 0.0020133300000000 ] - [ -0.0209794500000000, 0.0013785400000000, -0.0012251500000000 ] - [ 0.0038883900000000, -0.0011071400000000, 0.0002707000000000 ] - [ 0.0134551200000000, -0.0059106600000000, 0.0093851900000000 ] - [ 0.0081058200000000, 0.0076558100000000, -0.0111929100000000 ] - [ 0.0023380400000000, 0.0000996600000000, 0.0006980900000000 ] - [ -0.0020899700000000, -0.0083962600000000, 0.0083928500000000 ] - [ -0.0041425000000000, -0.0091051500000000, -0.0112655400000000 ] - [ 0.0046223300000000, 0.0011534200000000, 0.0021263500000000 ]- atom: 11 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0000071100000000, 0.0022072400000000, -0.0009678400000000 ] - [ 0.0001753200000000, 0.0008081700000000, -0.0001566200000000 ] - [ -0.0001166600000000, -0.0003373000000000, -0.0000018500000000 ] - [ -0.0228893900000000, 0.0159581900000000, 0.0062053200000000 ] - [ 0.0007356000000000, 0.0010381700000000, -0.0008512000000000 ] - [ -0.0000826400000000, 0.0002606900000000, -0.0003817900000000 ] - [ 0.0009982100000000, 0.0028423200000000, 0.0001325600000000 ] - [ 0.0000065100000000, 0.0000256500000000, -0.0001627100000000 ] - [ -0.0002696100000000, -0.0000125500000000, -0.0000317100000000 ] - [ 0.0001171800000000, -0.0006433300000000, 0.0006318300000000 ] - [ 0.0408171400000000, -0.1350187900000000, 0.0178048600000000 ] - [ 0.0006640700000000, 0.0015252700000000, -0.0009660600000000 ] - [ -0.0010364000000000, 0.0021670400000000, 0.0010810100000000 ] - [ -0.0009551200000000, 0.0023451500000000, 0.0012443600000000 ] - [ -0.0013876400000000, -0.0016020200000000, 0.0010818500000000 ] - [ 0.0008878600000000, 0.0003362300000000, 0.0013474400000000 ] - [ 0.0013021600000000, -0.0011195900000000, -0.0008317000000000 ] - [ 0.0017425400000000, -0.0012831200000000, -0.0011816500000000 ] - [ -0.0024233100000000, 0.0053423800000000, 0.0032339000000000 ] - [ -0.0013136400000000, -0.0009599700000000, 0.0007104700000000 ] - [ -0.0015983200000000, 0.0023931800000000, 0.0016150400000000 ] - [ -0.0013532500000000, 0.0011349500000000, 0.0006779800000000 ] - [ -0.0000620800000000, 0.0001155200000000, -0.0001040900000000 ] - [ 0.0146708900000000, -0.0044532900000000, -0.0021530600000000 ] - [ -0.0008997600000000, -0.0008417000000000, -0.0015786900000000 ] - [ -0.0005392400000000, -0.0007856600000000, -0.0006082200000000 ] - [ 0.0006759500000000, 0.0042767300000000, -0.0008500500000000 ] - [ 0.0004191500000000, 0.0000545700000000, 0.0004616200000000 ] - [ 0.0003611800000000, 0.0006039400000000, 0.0012086800000000 ] - [ 0.0004584700000000, 0.0001067200000000, 0.0004605200000000 ] - [ -0.0005801100000000, -0.0002177900000000, -0.0003706700000000 ] - [ -0.0093362700000000, -0.0031547600000000, -0.0063159800000000 ] - [ -0.0007386800000000, -0.0083102100000000, 0.0021145500000000 ] - [ -0.0000158000000000, -0.0001044000000000, 0.0004655800000000 ] - [ -0.0000165600000000, 0.0005566300000000, -0.0002932300000000 ] - [ -0.0000655300000000, 0.0002856900000000, -0.0003671600000000 ] - [ -0.0005303600000000, 0.0009188200000000, 0.0001705200000000 ] - [ 0.0001555600000000, 0.0008760100000000, -0.0003668000000000 ] - [ 0.0008700900000000, 0.0014279500000000, 0.0010531200000000 ] - [ 0.0002139300000000, 0.0000150600000000, -0.0001788400000000 ] - [ -0.0000974500000000, -0.0011302100000000, 0.0003110100000000 ] - [ -0.0003800600000000, -0.0007921500000000, -0.0000920400000000 ] - [ 0.0002613300000000, -0.0000241100000000, 0.0000201600000000 ] - [ 0.0002708100000000, 0.0010393500000000, -0.0002332400000000 ] - [ 0.0001407900000000, -0.0017133600000000, 0.0019689800000000 ] - [ 0.0000260700000000, -0.0001406500000000, 0.0000889900000000 ] - [ 0.0243415000000000, 0.0101788200000000, 0.0040947300000000 ] - [ -0.0003739500000000, 0.0003191500000000, -0.0000156200000000 ] - [ -0.0000271300000000, 0.0003045500000000, -0.0000799500000000 ] - [ 0.0007234900000000, 0.0003257200000000, -0.0000597100000000 ] - [ -0.0002884900000000, 0.0001533300000000, 0.0004951900000000 ] - [ -0.0009664600000000, -0.0000030400000000, -0.0004997400000000 ] - [ -0.0248570800000000, -0.0005435000000000, -0.0077261500000000 ] - [ 0.0000586300000000, -0.0002642800000000, 0.0002996400000000 ] - [ 0.0012183100000000, -0.0019480800000000, -0.0007930600000000 ] - [ 0.0004476000000000, -0.0019032500000000, -0.0012663600000000 ] - [ -0.0008579400000000, -0.0003305700000000, -0.0009600200000000 ] - [ 0.0024146900000000, -0.0002413100000000, -0.0008870700000000 ] - [ 0.0006221900000000, 0.0001604300000000, -0.0002102900000000 ] - [ 0.0000324800000000, 0.0007821200000000, -0.0005921400000000 ] - [ -0.0004929600000000, -0.0005815300000000, 0.0022564200000000 ] - [ -0.0005079200000000, -0.0001223200000000, 0.0003091900000000 ] - [ -0.0006717500000000, -0.0001304900000000, 0.0007314800000000 ] - [ -0.0003345600000000, 0.0000642400000000, 0.0003000300000000 ] - [ 0.0004565900000000, -0.0029340500000000, -0.0012264300000000 ] - [ 0.0009443000000000, -0.0007714900000000, -0.0009116500000000 ] - [ 0.0006695900000000, 0.0016068600000000, 0.0020347700000000 ] - [ -0.0001579400000000, 0.0024490800000000, 0.0009570600000000 ] - [ -0.0029435900000000, -0.0069058600000000, -0.0002347100000000 ] - [ -0.0000954200000000, 0.0012114800000000, -0.0011440200000000 ] - [ 0.0000157400000000, -0.0037501000000000, -0.0015847400000000 ] - [ -0.0002283000000000, -0.0017897300000000, -0.0009466900000000 ] - [ 0.0009738800000000, -0.0003616600000000, 0.0011012600000000 ] - [ -0.0567742800000000, 0.0737369400000000, -0.0109087700000000 ] - [ -0.0008370800000000, 0.0007249100000000, -0.0001188600000000 ] - [ -0.0000947900000000, 0.0008450500000000, 0.0016075700000000 ] - [ 0.0372893600000000, 0.0551658000000000, -0.0040422200000000 ] - [ -0.0007832300000000, 0.0003351400000000, 0.0006506300000000 ] - [ 0.0015299900000000, -0.0006033500000000, -0.0015008400000000 ] - [ -0.0016712800000000, -0.0019895200000000, -0.0010049000000000 ] - [ -0.0022674400000000, -0.0054112200000000, -0.0071785900000000 ] - [ -0.0001630400000000, -0.0004877100000000, -0.0007453400000000 ] - [ 0.0040286300000000, -0.0019205300000000, 0.0029130800000000 ] - [ -0.0010608100000000, -0.0010295700000000, 0.0019495800000000 ] - [ 0.0003175800000000, 0.0004115500000000, 0.0008276700000000 ] - [ 0.0000563700000000, -0.0025326100000000, 0.0030409800000000 ] - [ 0.0011821600000000, 0.0012242500000000, -0.0030460100000000 ] - [ -0.0001435100000000, 0.0005396900000000, -0.0009305600000000 ]- atom: 11 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0002169800000000, -0.0010123600000000, 0.0008811200000000 ] - [ 0.0000327800000000, 0.0003812800000000, 0.0000717600000000 ] - [ -0.0000976300000000, 0.0003422800000000, 0.0002840600000000 ] - [ 0.0221946500000000, -0.0155433500000000, -0.0057138000000000 ] - [ -0.0005267900000000, -0.0010318200000000, 0.0005727600000000 ] - [ 0.0002920400000000, -0.0002507700000000, 0.0000945400000000 ] - [ -0.0007846000000000, -0.0028553800000000, -0.0004234800000000 ] - [ 0.0002025200000000, -0.0000337800000000, -0.0001226000000000 ] - [ 0.0000561900000000, 0.0000039700000000, 0.0003158500000000 ] - [ -0.0003203700000000, 0.0006368700000000, -0.0003403300000000 ] - [ -0.0366500900000000, 0.1391837200000000, -0.0200602500000000 ] - [ 0.0015300100000000, 0.0019828500000000, -0.0010908200000000 ] - [ -0.0011662500000000, 0.0013414700000000, 0.0009752300000000 ] - [ -0.0012487300000000, 0.0011612100000000, 0.0008137000000000 ] - [ -0.0008191500000000, -0.0019033300000000, 0.0009731000000000 ] - [ -0.0031019600000000, -0.0038618400000000, 0.0006988300000000 ] - [ 0.0011520000000000, -0.0008045100000000, -0.0005783900000000 ] - [ 0.0007156900000000, -0.0006431200000000, -0.0002275800000000 ] - [ 0.0000163100000000, -0.0073198500000000, -0.0018735600000000 ] - [ -0.0011472200000000, -0.0009676500000000, 0.0007019500000000 ] - [ -0.0008558700000000, -0.0004663100000000, -0.0001960200000000 ] - [ -0.0011074900000000, 0.0007931800000000, 0.0007351700000000 ] - [ 0.0025128600000000, 0.0018068100000000, -0.0013085300000000 ] - [ -0.0123368000000000, 0.0063160900000000, 0.0007938500000000 ] - [ -0.0001255700000000, 0.0008009500000000, 0.0004696600000000 ] - [ -0.0004857700000000, 0.0007433700000000, -0.0004900800000000 ] - [ 0.0003570400000000, -0.0043247300000000, 0.0019547000000000 ] - [ 0.0006034300000000, -0.0000933200000000, 0.0006413000000000 ] - [ 0.0006660400000000, -0.0005603500000000, -0.0000965400000000 ] - [ 0.0005648800000000, -0.0000664500000000, 0.0006440200000000 ] - [ -0.0004470700000000, 0.0002576100000000, -0.0007369300000000 ] - [ 0.0082707800000000, 0.0031225800000000, 0.0051194300000000 ] - [ 0.0009243600000000, 0.0084268700000000, -0.0014203600000000 ] - [ 0.0002687800000000, 0.0002152000000000, 0.0002245400000000 ] - [ -0.0002379900000000, -0.0004464000000000, -0.0003967400000000 ] - [ -0.0001903400000000, -0.0001762100000000, -0.0003234800000000 ] - [ 0.0002730500000000, -0.0010269500000000, -0.0008599700000000 ] - [ -0.0004146800000000, -0.0009839300000000, -0.0003240100000000 ] - [ -0.0001899300000000, -0.0017173500000000, -0.0015612500000000 ] - [ 0.0004621700000000, -0.0003037800000000, -0.0003305100000000 ] - [ -0.0001125100000000, -0.0000605000000000, -0.0002172600000000 ] - [ 0.0001696400000000, -0.0003938700000000, 0.0001743800000000 ] - [ -0.0000519700000000, -0.0011631300000000, -0.0001050700000000 ] - [ -0.0000660600000000, -0.0022320000000000, 0.0001417200000000 ] - [ 0.0001209400000000, 0.0015960000000000, -0.0012844500000000 ] - [ 0.0002276000000000, 0.0000285200000000, 0.0006022300000000 ] - [ -0.0241496700000000, -0.0087929200000000, -0.0039071400000000 ] - [ 0.0001611600000000, 0.0008670800000000, 0.0000980300000000 ] - [ 0.0007019800000000, -0.0000084500000000, -0.0004307700000000 ] - [ -0.0000517400000000, -0.0000332500000000, -0.0004547800000000 ] - [ -0.0003879800000000, 0.0001342000000000, 0.0000177800000000 ] - [ 0.0002898000000000, 0.0002921400000000, 0.0010118100000000 ] - [ 0.0242600600000000, 0.0002570900000000, 0.0083310700000000 ] - [ -0.0007428700000000, -0.0000223600000000, 0.0002081700000000 ] - [ 0.0009922800000000, -0.0015596400000000, -0.0012579300000000 ] - [ 0.0017515700000000, -0.0016062400000000, -0.0007908300000000 ] - [ 0.0020146200000000, 0.0000772200000000, 0.0004896700000000 ] - [ -0.0012516300000000, -0.0000140100000000, 0.0004120300000000 ] - [ 0.0005347200000000, 0.0000932700000000, -0.0002627400000000 ] - [ 0.0011231400000000, -0.0005293300000000, 0.0001226600000000 ] - [ -0.0006487100000000, 0.0002545600000000, -0.0016706800000000 ] - [ -0.0006451200000000, -0.0001320100000000, 0.0001613500000000 ] - [ -0.0004852100000000, 0.0003949300000000, -0.0002601400000000 ] - [ -0.0008174800000000, 0.0001910700000000, 0.0001743200000000 ] - [ 0.0013818600000000, 0.0022057800000000, -0.0005881700000000 ] - [ 0.0009008700000000, 0.0000482900000000, -0.0008999700000000 ] - [ 0.0000849900000000, 0.0010859000000000, 0.0004020900000000 ] - [ 0.0009004900000000, 0.0002443700000000, 0.0014603000000000 ] - [ 0.0021826700000000, 0.0096029600000000, -0.0021850100000000 ] - [ -0.0006481000000000, 0.0014820900000000, -0.0012871200000000 ] - [ -0.0007655400000000, 0.0010555400000000, -0.0008611100000000 ] - [ -0.0005189800000000, -0.0009052700000000, -0.0014832200000000 ] - [ -0.0002127200000000, -0.0023259500000000, 0.0013352100000000 ] - [ 0.0557306200000000, -0.0766414400000000, 0.0130982700000000 ] - [ -0.0010100400000000, 0.0000019700000000, 0.0019232700000000 ] - [ -0.0017410500000000, -0.0001257000000000, 0.0002043800000000 ] - [ -0.0391153500000000, -0.0566578000000000, 0.0058668100000000 ] - [ -0.0010464600000000, -0.0010576600000000, 0.0011647900000000 ] - [ 0.0003146400000000, 0.0013222600000000, -0.0003096300000000 ] - [ 0.0035276700000000, 0.0027099200000000, -0.0007983300000000 ] - [ 0.0013551400000000, 0.0046743000000000, 0.0053707500000000 ] - [ -0.0007088300000000, -0.0002715500000000, -0.0010466200000000 ] - [ -0.0031332100000000, 0.0011476700000000, -0.0010959300000000 ] - [ 0.0019402300000000, 0.0002668500000000, -0.0001588100000000 ] - [ 0.0005556300000000, 0.0003512100000000, 0.0009662700000000 ] - [ 0.0008232200000000, 0.0033099600000000, -0.0012451000000000 ] - [ -0.0020661800000000, -0.0005035400000000, 0.0012321500000000 ] - [ -0.0007264200000000, 0.0002186800000000, -0.0008590400000000 ]- atom: 11 displacement: [ -0.0037575653796767, 0.0000000000000000, 0.0092671841687459 ] forces: - [ 0.0004972100000000, 0.0010811300000000, -0.0004538800000000 ] - [ -0.0002946300000000, 0.0002656900000000, 0.0004860300000000 ] - [ -0.0008546600000000, -0.0002606900000000, -0.0001598600000000 ] - [ -0.0114842100000000, 0.0199395900000000, -0.0022050300000000 ] - [ -0.0001083300000000, -0.0013815800000000, 0.0017993300000000 ] - [ -0.0002191600000000, 0.0002615200000000, -0.0005020100000000 ] - [ 0.0017145300000000, 0.0001565500000000, -0.0008667500000000 ] - [ -0.0004211700000000, -0.0001351000000000, -0.0003469000000000 ] - [ -0.0004039600000000, 0.0001894200000000, -0.0002595700000000 ] - [ 0.0008850500000000, -0.0008667900000000, 0.0028670600000000 ] - [ 0.1572320400000000, 0.0046193200000000, -0.0704128200000000 ] - [ -0.0009924300000000, 0.0019744200000000, -0.0013085800000000 ] - [ -0.0013511000000000, 0.0017289900000000, 0.0009052700000000 ] - [ -0.0015330300000000, 0.0016069300000000, 0.0016857600000000 ] - [ -0.0025487400000000, -0.0015970000000000, 0.0008469700000000 ] - [ 0.0009228200000000, -0.0022011800000000, 0.0001631400000000 ] - [ 0.0011800000000000, -0.0009861700000000, -0.0008196500000000 ] - [ 0.0011143500000000, -0.0009424300000000, 0.0004369700000000 ] - [ 0.0003845600000000, 0.0043866000000000, 0.0001288600000000 ] - [ -0.0019189300000000, -0.0012957500000000, 0.0006944600000000 ] - [ -0.0012650700000000, 0.0014682100000000, 0.0019149800000000 ] - [ -0.0015266300000000, 0.0010697900000000, 0.0006592000000000 ] - [ -0.0001216400000000, 0.0005583900000000, -0.0006826000000000 ] - [ -0.0255626500000000, -0.0004042300000000, -0.0033718100000000 ] - [ -0.0008621700000000, -0.0002766500000000, -0.0016038700000000 ] - [ -0.0008385400000000, 0.0002922900000000, 0.0027887700000000 ] - [ 0.0020026800000000, 0.0002725200000000, -0.0011690100000000 ] - [ 0.0000614900000000, 0.0000253800000000, 0.0002197000000000 ] - [ 0.0006665400000000, 0.0003734200000000, 0.0027117100000000 ] - [ 0.0002882200000000, -0.0000114100000000, 0.0001296900000000 ] - [ -0.0012422500000000, -0.0001141800000000, -0.0007177900000000 ] - [ 0.0163297800000000, -0.0074100300000000, 0.0024113300000000 ] - [ -0.0286401500000000, -0.0029345200000000, 0.0137986700000000 ] - [ -0.0004350300000000, 0.0001363600000000, -0.0002842900000000 ] - [ -0.0001947600000000, 0.0001524900000000, -0.0003342000000000 ] - [ -0.0001888000000000, -0.0001315600000000, 0.0001320600000000 ] - [ -0.0004889000000000, 0.0002182000000000, -0.0005417400000000 ] - [ -0.0003228600000000, -0.0008231900000000, -0.0014607300000000 ] - [ 0.0008136600000000, -0.0002483900000000, -0.0005177100000000 ] - [ -0.0001192300000000, -0.0002720800000000, -0.0001269400000000 ] - [ -0.0009993800000000, -0.0017340300000000, 0.0029734400000000 ] - [ -0.0001738800000000, -0.0003478700000000, -0.0001082500000000 ] - [ -0.0004636100000000, -0.0003675100000000, 0.0001105000000000 ] - [ 0.0003735900000000, -0.0011151900000000, -0.0013969400000000 ] - [ 0.0004751700000000, 0.0011274300000000, 0.0067125800000000 ] - [ -0.0001511300000000, 0.0000285300000000, 0.0004783400000000 ] - [ 0.0015817900000000, -0.0025269800000000, -0.0087381400000000 ] - [ -0.0010352000000000, 0.0009189500000000, -0.0000262900000000 ] - [ -0.0008356900000000, 0.0015140300000000, -0.0005730900000000 ] - [ -0.0000262700000000, 0.0000310300000000, -0.0013138200000000 ] - [ -0.0003801400000000, 0.0005114500000000, 0.0027942000000000 ] - [ -0.0001083700000000, 0.0000237700000000, 0.0005551400000000 ] - [ -0.0023650600000000, 0.0017058700000000, -0.0088469200000000 ] - [ -0.0026730400000000, 0.0004995200000000, -0.0002913800000000 ] - [ 0.0009494000000000, -0.0019264400000000, 0.0008376200000000 ] - [ 0.0005885500000000, -0.0017783200000000, -0.0012348100000000 ] - [ 0.0011105600000000, 0.0002090000000000, 0.0002845200000000 ] - [ 0.0021740400000000, -0.0006901500000000, -0.0010472300000000 ] - [ 0.0009508800000000, 0.0000833900000000, -0.0004932300000000 ] - [ -0.0000880300000000, -0.0003577200000000, -0.0002585800000000 ] - [ -0.0027558700000000, 0.0004552200000000, 0.0007556500000000 ] - [ -0.0000814400000000, -0.0000747500000000, 0.0001960600000000 ] - [ -0.0006618500000000, 0.0017979100000000, -0.0008295300000000 ] - [ -0.0003328400000000, 0.0001478900000000, 0.0005274000000000 ] - [ 0.0009156600000000, -0.0007551000000000, -0.0011025200000000 ] - [ 0.0016224400000000, 0.0000531500000000, -0.0017557400000000 ] - [ 0.0008037100000000, 0.0013479400000000, 0.0023192400000000 ] - [ -0.0001307400000000, 0.0024232500000000, -0.0038887100000000 ] - [ -0.0055551300000000, -0.0003457600000000, 0.0027991800000000 ] - [ 0.0011479000000000, 0.0014103600000000, -0.0007825400000000 ] - [ -0.0001717900000000, -0.0004909900000000, -0.0046059200000000 ] - [ 0.0001496100000000, -0.0015883000000000, -0.0006060000000000 ] - [ 0.0028811100000000, -0.0009804900000000, 0.0017384800000000 ] - [ -0.0360226100000000, 0.0046219000000000, 0.0367251800000000 ] - [ 0.0004004600000000, 0.0021266200000000, -0.0061310600000000 ] - [ -0.0005431000000000, -0.0001108600000000, 0.0006985100000000 ] - [ -0.0662811800000000, -0.0170410000000000, 0.0447429400000000 ] - [ 0.0019005800000000, -0.0014038700000000, 0.0022623300000000 ] - [ 0.0024348500000000, -0.0003597700000000, -0.0001887400000000 ] - [ 0.0003476900000000, 0.0010182500000000, 0.0016949100000000 ] - [ -0.0084582400000000, -0.0038961500000000, -0.0022131000000000 ] - [ 0.0008283100000000, -0.0004674100000000, -0.0008572000000000 ] - [ 0.0023879500000000, -0.0015487700000000, 0.0026946300000000 ] - [ 0.0047391700000000, 0.0030175300000000, -0.0044246800000000 ] - [ 0.0010895900000000, 0.0004525500000000, 0.0003317200000000 ] - [ -0.0001585000000000, 0.0027529100000000, 0.0006678900000000 ] - [ -0.0001388000000000, -0.0072804100000000, -0.0079539700000000 ] - [ 0.0005849500000000, 0.0004251100000000, 0.0001337400000000 ]- atom: 11 displacement: [ 0.0037575653796767, 0.0000000000000000, -0.0092671841687459 ] forces: - [ -0.0002845900000000, 0.0000986400000000, 0.0003742200000000 ] - [ 0.0005023400000000, 0.0009179100000000, -0.0005706100000000 ] - [ 0.0006476600000000, 0.0002696800000000, 0.0004476500000000 ] - [ 0.0112308800000000, -0.0197395800000000, 0.0023703100000000 ] - [ 0.0003090200000000, 0.0013847900000000, -0.0020864300000000 ] - [ 0.0004351300000000, -0.0002574300000000, 0.0002204200000000 ] - [ -0.0015217500000000, -0.0001785600000000, 0.0005746500000000 ] - [ 0.0006381900000000, 0.0001312300000000, 0.0000648200000000 ] - [ 0.0001979000000000, -0.0001980300000000, 0.0005469900000000 ] - [ -0.0011129100000000, 0.0008712100000000, -0.0025971500000000 ] - [ -0.1575658200000000, -0.0013720900000000, 0.0680176100000000 ] - [ 0.0032074200000000, 0.0015334100000000, -0.0007464300000000 ] - [ -0.0008422200000000, 0.0017785000000000, 0.0011516200000000 ] - [ -0.0006789600000000, 0.0018955300000000, 0.0003669300000000 ] - [ 0.0003606900000000, -0.0019110100000000, 0.0012100000000000 ] - [ -0.0031382900000000, -0.0013028800000000, 0.0018913800000000 ] - [ 0.0012855900000000, -0.0009423000000000, -0.0005935400000000 ] - [ 0.0013242300000000, -0.0009745500000000, -0.0018388500000000 ] - [ -0.0028531100000000, -0.0063667700000000, 0.0012828500000000 ] - [ -0.0005358200000000, -0.0006300600000000, 0.0007183700000000 ] - [ -0.0011964200000000, 0.0004564000000000, -0.0005077800000000 ] - [ -0.0009307300000000, 0.0008565700000000, 0.0007553300000000 ] - [ 0.0025913300000000, 0.0013732900000000, -0.0007315700000000 ] - [ 0.0277139100000000, 0.0022564600000000, 0.0018564400000000 ] - [ -0.0001559800000000, 0.0002424300000000, 0.0005080800000000 ] - [ -0.0001902900000000, -0.0003279300000000, -0.0039076300000000 ] - [ -0.0009839700000000, -0.0003232900000000, 0.0022716000000000 ] - [ 0.0009660900000000, -0.0000648300000000, 0.0008848100000000 ] - [ 0.0003552300000000, -0.0003368300000000, -0.0016164500000000 ] - [ 0.0007393200000000, 0.0000508800000000, 0.0009772800000000 ] - [ 0.0002252300000000, 0.0001544200000000, -0.0003810500000000 ] - [ -0.0173703800000000, 0.0073746600000000, -0.0034303200000000 ] - [ 0.0295827500000000, 0.0031460800000000, -0.0135182500000000 ] - [ 0.0006942700000000, -0.0000249300000000, 0.0009762200000000 ] - [ -0.0000558300000000, -0.0000446200000000, -0.0003598700000000 ] - [ -0.0000683500000000, 0.0002392800000000, -0.0008200500000000 ] - [ 0.0002378800000000, -0.0003329200000000, -0.0001473600000000 ] - [ 0.0000680800000000, 0.0007103600000000, 0.0007633700000000 ] - [ -0.0001309600000000, -0.0000412000000000, 0.0000071900000000 ] - [ 0.0008004700000000, -0.0000146100000000, -0.0003799100000000 ] - [ 0.0007926500000000, 0.0005485300000000, -0.0028986300000000 ] - [ -0.0000300500000000, -0.0008325800000000, 0.0001943900000000 ] - [ 0.0006775000000000, -0.0008181000000000, -0.0001924700000000 ] - [ -0.0001609100000000, -0.0000846300000000, 0.0013074300000000 ] - [ -0.0002190700000000, -0.0011982600000000, -0.0059653100000000 ] - [ 0.0004074400000000, -0.0001384300000000, 0.0002196300000000 ] - [ -0.0018737900000000, 0.0037329800000000, 0.0088752100000000 ] - [ 0.0008305200000000, 0.0002638700000000, 0.0001085800000000 ] - [ 0.0015284800000000, -0.0012414300000000, 0.0000721700000000 ] - [ 0.0007090400000000, 0.0002549800000000, 0.0008070800000000 ] - [ -0.0002949600000000, -0.0002155700000000, -0.0022790500000000 ] - [ -0.0005549500000000, 0.0002689000000000, -0.0000286700000000 ] - [ 0.0017323200000000, -0.0020469000000000, 0.0094853300000000 ] - [ 0.0019964300000000, -0.0007868700000000, 0.0007987700000000 ] - [ 0.0012302300000000, -0.0015802000000000, -0.0028988800000000 ] - [ 0.0016295200000000, -0.0017292000000000, -0.0008190900000000 ] - [ 0.0000485600000000, -0.0004632700000000, -0.0007554400000000 ] - [ -0.0010286700000000, 0.0004388000000000, 0.0005813100000000 ] - [ 0.0001979700000000, 0.0001724800000000, 0.0000193900000000 ] - [ 0.0012482100000000, 0.0006012900000000, -0.0002238700000000 ] - [ 0.0016298100000000, -0.0007907700000000, -0.0001874400000000 ] - [ -0.0010761800000000, -0.0001803200000000, 0.0002724400000000 ] - [ -0.0004885400000000, -0.0015539700000000, 0.0013013600000000 ] - [ -0.0008269300000000, 0.0001084600000000, -0.0000562900000000 ] - [ 0.0009207600000000, 0.0000406700000000, -0.0007113100000000 ] - [ 0.0002290200000000, -0.0007766900000000, -0.0000616100000000 ] - [ -0.0000657400000000, 0.0013466400000000, 0.0001053400000000 ] - [ 0.0009214600000000, 0.0002547200000000, 0.0063397800000000 ] - [ 0.0048368000000000, 0.0030601900000000, -0.0052323300000000 ] - [ -0.0019130800000000, 0.0012839400000000, -0.0016560000000000 ] - [ -0.0005718500000000, -0.0021939600000000, 0.0021813900000000 ] - [ -0.0009111500000000, -0.0011034300000000, -0.0018347500000000 ] - [ -0.0021454200000000, -0.0017167300000000, 0.0006848300000000 ] - [ 0.0369645400000000, -0.0075471500000000, -0.0342922600000000 ] - [ -0.0022281400000000, -0.0014084800000000, 0.0079444300000000 ] - [ -0.0013162900000000, 0.0008242800000000, 0.0010972900000000 ] - [ 0.0664208900000000, 0.0167266300000000, -0.0423748700000000 ] - [ -0.0037558000000000, 0.0006803600000000, -0.0004511200000000 ] - [ -0.0006050800000000, 0.0010919400000000, -0.0016336700000000 ] - [ 0.0015031100000000, -0.0002828300000000, -0.0035019300000000 ] - [ 0.0076053700000000, 0.0031199800000000, 0.0004509000000000 ] - [ -0.0017109700000000, -0.0002902900000000, -0.0009417200000000 ] - [ -0.0015327600000000, 0.0007893800000000, -0.0009069900000000 ] - [ -0.0038698000000000, -0.0037912500000000, 0.0062412700000000 ] - [ -0.0002342600000000, 0.0003050300000000, 0.0014597200000000 ] - [ 0.0010484000000000, -0.0019296900000000, 0.0010847000000000 ] - [ -0.0007197700000000, 0.0080971000000000, 0.0061982400000000 ] - [ -0.0014721100000000, 0.0003325200000000, -0.0019321800000000 ]- atom: 17 displacement: [ 0.0099999908936393, 0.0000000000000000, -0.0000134954485574 ] forces: - [ -0.0028018800000000, -0.0025803500000000, 0.0021110300000000 ] - [ 0.0010257900000000, 0.0006698500000000, -0.0001442900000000 ] - [ -0.0009898000000000, -0.0010431600000000, -0.0032609800000000 ] - [ 0.0006609000000000, 0.0004958100000000, 0.0012326000000000 ] - [ 0.0011039300000000, -0.0003360000000000, 0.0005434900000000 ] - [ -0.0003527700000000, -0.0011608700000000, -0.0010876600000000 ] - [ 0.0009703900000000, 0.0001819200000000, 0.0002590500000000 ] - [ -0.0035934200000000, -0.0031687600000000, -0.0033785800000000 ] - [ -0.0011254700000000, -0.0151506800000000, 0.0003484600000000 ] - [ 0.0014092100000000, 0.0000691100000000, 0.0003459600000000 ] - [ 0.0019137700000000, 0.0018292700000000, -0.0007535300000000 ] - [ -0.0016750800000000, 0.0022691600000000, -0.0022658900000000 ] - [ -0.0063592100000000, 0.0029687300000000, 0.0006467000000000 ] - [ 0.0012504800000000, 0.0018379100000000, 0.0012319900000000 ] - [ -0.0027846100000000, -0.0021272500000000, 0.0003031900000000 ] - [ 0.0006770700000000, -0.0018775500000000, 0.0014247100000000 ] - [ -0.2712921300000000, 0.2238924100000000, 0.1389253300000000 ] - [ 0.0036618900000000, -0.0018862700000000, -0.0012074000000000 ] - [ -0.0005165700000000, -0.0006758200000000, 0.0005598100000000 ] - [ -0.0029529200000000, -0.0031221300000000, 0.0017394600000000 ] - [ -0.0000068100000000, -0.0000010900000000, 0.0010324800000000 ] - [ -0.0012728200000000, 0.0016980700000000, -0.0002773100000000 ] - [ 0.0030088000000000, 0.0028210900000000, -0.0051060400000000 ] - [ 0.0017757500000000, 0.0011881400000000, -0.0002689200000000 ] - [ -0.0037138100000000, -0.0139457200000000, -0.0155204500000000 ] - [ 0.0006996900000000, 0.0002818000000000, 0.0004370600000000 ] - [ 0.0009691000000000, -0.0002577700000000, 0.0014363900000000 ] - [ 0.0000851600000000, -0.0004163700000000, -0.0009585600000000 ] - [ 0.0013230800000000, -0.0000215100000000, 0.0010268100000000 ] - [ 0.0001895800000000, -0.0009445500000000, -0.0000482100000000 ] - [ -0.0013105600000000, 0.0049130100000000, -0.0137335300000000 ] - [ 0.0002947100000000, -0.0001783800000000, 0.0007947900000000 ] - [ 0.0007254300000000, 0.0003991300000000, -0.0006498000000000 ] - [ -0.0003741200000000, -0.0000158500000000, 0.0032203000000000 ] - [ -0.0017712400000000, -0.0082314400000000, 0.0047693900000000 ] - [ 0.0008358800000000, 0.0003096300000000, -0.0006078900000000 ] - [ -0.0003726800000000, -0.0007091500000000, -0.0020095000000000 ] - [ 0.0002174300000000, 0.0000647300000000, 0.0005336100000000 ] - [ -0.0002972700000000, -0.0033597400000000, 0.0027074000000000 ] - [ 0.0015044000000000, 0.0006051000000000, 0.0000472300000000 ] - [ 0.0018724800000000, 0.0020091500000000, -0.0000661800000000 ] - [ 0.0039385100000000, -0.0046265300000000, 0.0012736000000000 ] - [ 0.0000376300000000, -0.0020965700000000, -0.0015674100000000 ] - [ 0.0007381900000000, -0.0001123800000000, 0.0007940400000000 ] - [ 0.0017099200000000, 0.0004884900000000, 0.0032071300000000 ] - [ 0.0046403100000000, 0.0002318400000000, -0.0045120100000000 ] - [ -0.0002605400000000, 0.0011425400000000, 0.0002303800000000 ] - [ -0.0003907700000000, 0.0008775400000000, 0.0002380100000000 ] - [ 0.0002090100000000, 0.0002258400000000, -0.0011921200000000 ] - [ 0.0012689300000000, -0.0007286900000000, 0.0010374000000000 ] - [ 0.0136327300000000, 0.0031711500000000, 0.0027642200000000 ] - [ 0.0059080800000000, 0.0030209000000000, 0.0031573600000000 ] - [ -0.0014809500000000, 0.0003480200000000, -0.0009010900000000 ] - [ -0.0002074000000000, -0.0005165700000000, 0.0009407700000000 ] - [ 0.0072501100000000, -0.0004690400000000, 0.0000046500000000 ] - [ 0.0541786100000000, -0.0153992800000000, -0.0085887200000000 ] - [ 0.0017778000000000, -0.0011421700000000, 0.0008846900000000 ] - [ -0.0000173900000000, -0.0000604200000000, -0.0005422000000000 ] - [ 0.0023485100000000, -0.0019576700000000, 0.0005116300000000 ] - [ -0.0006788300000000, 0.0003360600000000, -0.0006570200000000 ] - [ -0.0005385800000000, -0.0004088400000000, -0.0004003100000000 ] - [ -0.0009448900000000, 0.0004034600000000, 0.0011081800000000 ] - [ -0.0018607800000000, 0.0006566300000000, 0.0009853900000000 ] - [ -0.0008669100000000, -0.0016445300000000, -0.0022680100000000 ] - [ 0.0093780800000000, 0.0044719000000000, -0.0079750900000000 ] - [ -0.0016511700000000, -0.0005453100000000, -0.0008430300000000 ] - [ 0.2009703100000000, -0.1619903900000000, -0.0801373800000000 ] - [ -0.0046454800000000, 0.0010207600000000, 0.0003845300000000 ] - [ -0.0021728500000000, 0.0013578900000000, -0.0022194600000000 ] - [ 0.0022163000000000, 0.0047756400000000, 0.0010205000000000 ] - [ -0.0031369200000000, -0.0007709000000000, -0.0022069700000000 ] - [ 0.0025087800000000, -0.0006306500000000, 0.0006890300000000 ] - [ 0.0022488700000000, -0.0023466200000000, 0.0108335000000000 ] - [ -0.0009948100000000, -0.0018298200000000, -0.0007906600000000 ] - [ -0.0099953500000000, -0.0073539100000000, -0.0056571800000000 ] - [ -0.0225748700000000, 0.0039474000000000, 0.0024210100000000 ] - [ -0.0011739000000000, -0.0018506500000000, 0.0023243800000000 ] - [ 0.0014735200000000, 0.0002274100000000, -0.0017298200000000 ] - [ 0.0018756900000000, 0.0022773000000000, 0.0018761300000000 ] - [ -0.0008752600000000, 0.0003500700000000, -0.0025387800000000 ] - [ -0.0018560200000000, 0.0006874600000000, -0.0041278600000000 ] - [ -0.0008548400000000, -0.0024546000000000, 0.0026729700000000 ] - [ 0.0033587600000000, 0.0048898200000000, 0.0062085600000000 ] - [ -0.0013018900000000, -0.0006977400000000, -0.0001152100000000 ] - [ 0.0228455300000000, -0.0160651000000000, -0.0239645600000000 ] - [ -0.0036215400000000, -0.0003669000000000, -0.0007538400000000 ] - [ -0.0025238400000000, -0.0005791100000000, 0.0003518700000000 ] - [ -0.0025001400000000, 0.0044426500000000, -0.0065636900000000 ]- atom: 17 displacement: [ -0.0099999908936393, 0.0000000000000000, 0.0000134954485574 ] forces: - [ 0.0030204600000000, 0.0037852300000000, -0.0022023200000000 ] - [ -0.0008192100000000, 0.0005198800000000, 0.0000568400000000 ] - [ 0.0007679900000000, 0.0010477000000000, 0.0035450100000000 ] - [ -0.0008713400000000, -0.0004889900000000, -0.0009485000000000 ] - [ -0.0008922900000000, 0.0003428800000000, -0.0008284500000000 ] - [ 0.0005492500000000, 0.0011820100000000, 0.0008032000000000 ] - [ -0.0007577200000000, -0.0001865800000000, -0.0005406900000000 ] - [ 0.0038248000000000, 0.0031589300000000, 0.0030985600000000 ] - [ 0.0006886100000000, 0.0151622800000000, -0.0001202700000000 ] - [ -0.0016221200000000, -0.0000782900000000, -0.0000615600000000 ] - [ 0.0002971300000000, 0.0016776600000000, -0.0013003800000000 ] - [ 0.0038704300000000, 0.0012394100000000, 0.0002093800000000 ] - [ 0.0041450300000000, 0.0005203700000000, 0.0014138600000000 ] - [ -0.0034531800000000, 0.0016697800000000, 0.0008226600000000 ] - [ 0.0005897700000000, -0.0013801200000000, 0.0017526400000000 ] - [ -0.0028793900000000, -0.0016299200000000, 0.0006317600000000 ] - [ 0.2676672200000000, -0.2177933200000000, -0.1369306400000000 ] - [ -0.0012030400000000, -0.0000408400000000, -0.0002066100000000 ] - [ -0.0019379500000000, -0.0012485800000000, 0.0008545600000000 ] - [ 0.0004958500000000, 0.0012019000000000, -0.0003351300000000 ] - [ -0.0024477900000000, 0.0019282300000000, 0.0003772200000000 ] - [ -0.0012011200000000, 0.0002497400000000, 0.0016925900000000 ] - [ -0.0005655900000000, -0.0008997300000000, 0.0037103400000000 ] - [ 0.0006804200000000, 0.0007367500000000, -0.0011433400000000 ] - [ 0.0024800500000000, 0.0139311700000000, 0.0144896200000000 ] - [ -0.0017268300000000, -0.0003246300000000, -0.0015514000000000 ] - [ 0.0000579700000000, 0.0002176900000000, -0.0003266900000000 ] - [ 0.0009370100000000, 0.0003785800000000, 0.0020581700000000 ] - [ -0.0002982200000000, 0.0000610400000000, 0.0000789100000000 ] - [ 0.0008222800000000, 0.0009976700000000, 0.0011570700000000 ] - [ 0.0003088000000000, -0.0049205300000000, 0.0126577400000000 ] - [ -0.0013174000000000, 0.0002155100000000, -0.0018968500000000 ] - [ -0.0004680900000000, -0.0002883300000000, 0.0013469000000000 ] - [ 0.0006197100000000, 0.0001219800000000, -0.0025405200000000 ] - [ 0.0015308000000000, 0.0084161600000000, -0.0054922600000000 ] - [ -0.0010912900000000, -0.0001952900000000, -0.0000842800000000 ] - [ 0.0001172800000000, 0.0005996600000000, 0.0013293900000000 ] - [ -0.0004755700000000, -0.0001748900000000, -0.0012228000000000 ] - [ 0.0009953200000000, 0.0030824500000000, -0.0032323300000000 ] - [ -0.0008282400000000, -0.0008925800000000, -0.0005612100000000 ] - [ -0.0020869900000000, -0.0032140800000000, 0.0001521700000000 ] - [ -0.0041265700000000, 0.0033664100000000, -0.0011681900000000 ] - [ 0.0001917500000000, 0.0009044000000000, 0.0014780400000000 ] - [ -0.0005335800000000, -0.0010708400000000, -0.0008751100000000 ] - [ -0.0014606800000000, -0.0006021700000000, -0.0025380300000000 ] - [ -0.0043361000000000, -0.0003501200000000, 0.0051405500000000 ] - [ 0.0000589500000000, 0.0000459000000000, -0.0001416300000000 ] - [ 0.0001802800000000, 0.0003079700000000, -0.0001619200000000 ] - [ 0.0004765400000000, 0.0000577900000000, 0.0006908000000000 ] - [ -0.0005969000000000, 0.0010189700000000, -0.0015487100000000 ] - [ -0.0145063700000000, -0.0028719700000000, -0.0022475000000000 ] - [ -0.0065294200000000, -0.0027046200000000, -0.0026178100000000 ] - [ 0.0008147000000000, -0.0006432700000000, 0.0014228400000000 ] - [ -0.0004759900000000, 0.0002307200000000, -0.0004378200000000 ] - [ -0.0050641900000000, -0.0030445000000000, -0.0020654200000000 ] - [ -0.0507540300000000, 0.0116159900000000, 0.0063511300000000 ] - [ -0.0006249200000000, 0.0008965400000000, -0.0013750900000000 ] - [ 0.0011715900000000, -0.0001953400000000, 0.0000694400000000 ] - [ -0.0012165600000000, 0.0022122400000000, -0.0009846000000000 ] - [ 0.0018307800000000, -0.0000791500000000, 0.0001791200000000 ] - [ -0.0006207800000000, 0.0001558100000000, 0.0008760500000000 ] - [ -0.0002043700000000, -0.0006534900000000, -0.0006320700000000 ] - [ 0.0007082400000000, -0.0004037200000000, -0.0005157400000000 ] - [ -0.0002716100000000, 0.0018904400000000, 0.0027353100000000 ] - [ -0.0075795600000000, -0.0051937100000000, 0.0061800100000000 ] - [ 0.0034925800000000, -0.0001787500000000, -0.0009630900000000 ] - [ -0.1944483700000000, 0.1560671600000000, 0.0782872700000000 ] - [ 0.0053994900000000, 0.0016780400000000, 0.0020528400000000 ] - [ 0.0014192800000000, 0.0013317700000000, -0.0002195200000000 ] - [ -0.0029716800000000, -0.0020821300000000, -0.0034462000000000 ] - [ 0.0023861800000000, -0.0019227400000000, -0.0002258200000000 ] - [ -0.0032207800000000, -0.0020825800000000, -0.0031262000000000 ] - [ -0.0014714500000000, -0.0003370600000000, -0.0083924800000000 ] - [ 0.0017401500000000, -0.0008596200000000, 0.0032187600000000 ] - [ 0.0081918500000000, 0.0081061400000000, 0.0074937400000000 ] - [ 0.0206228100000000, -0.0031702600000000, -0.0006014300000000 ] - [ -0.0006812700000000, 0.0011334900000000, -0.0005288700000000 ] - [ -0.0033046200000000, -0.0009506600000000, 0.0035598400000000 ] - [ -0.0000441200000000, -0.0015553600000000, -0.0037026800000000 ] - [ 0.0027188000000000, 0.0003660800000000, 0.0007279600000000 ] - [ 0.0009724300000000, -0.0014575000000000, 0.0023403900000000 ] - [ -0.0000068100000000, 0.0016745400000000, -0.0044461900000000 ] - [ -0.0025084400000000, -0.0057001300000000, -0.0044574100000000 ] - [ 0.0021769700000000, -0.0000626100000000, 0.0019155300000000 ] - [ -0.0223456300000000, 0.0176359000000000, 0.0268151300000000 ] - [ 0.0044814900000000, 0.0011190100000000, 0.0025365500000000 ] - [ 0.0016509200000000, 0.0013464400000000, -0.0021598600000000 ] - [ 0.0016962200000000, -0.0036773900000000, 0.0047957500000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0020721600000000, 0.0063577900000000, -0.0029800300000000 ] - [ -0.0002827600000000, 0.0006921800000000, -0.0000185600000000 ] - [ -0.0003457800000000, -0.0005126200000000, 0.0014902500000000 ] - [ -0.0003791900000000, -0.0003326000000000, -0.0003084300000000 ] - [ -0.0003560800000000, 0.0003492100000000, -0.0004907000000000 ] - [ 0.0005692400000000, 0.0037086300000000, 0.0001324300000000 ] - [ -0.0002795200000000, -0.0001184400000000, -0.0003695500000000 ] - [ 0.0027296200000000, 0.0068401600000000, 0.0071431100000000 ] - [ -0.0273365000000000, 0.0326594700000000, -0.0052232700000000 ] - [ -0.0006417500000000, -0.0000515700000000, 0.0001038700000000 ] - [ 0.0010854100000000, 0.0015952100000000, -0.0010595300000000 ] - [ 0.0019964200000000, 0.0014350800000000, -0.0006469600000000 ] - [ 0.0053037800000000, 0.0081230800000000, -0.0022226700000000 ] - [ -0.0022144700000000, 0.0017559800000000, 0.0009375800000000 ] - [ -0.0010431000000000, -0.0003209000000000, 0.0016017900000000 ] - [ -0.0020379900000000, -0.0015819900000000, 0.0007647200000000 ] - [ 0.2177096300000000, -0.2619368300000000, -0.1266883100000000 ] - [ 0.0003023200000000, -0.0006832700000000, -0.0005190700000000 ] - [ -0.0015127300000000, -0.0009437800000000, 0.0007231800000000 ] - [ 0.0009293400000000, 0.0030517000000000, -0.0010292300000000 ] - [ -0.0021936500000000, 0.0014210000000000, 0.0006014700000000 ] - [ -0.0004985700000000, 0.0013502900000000, 0.0012652300000000 ] - [ -0.0006285800000000, -0.0000384000000000, 0.0028059800000000 ] - [ 0.0010019500000000, 0.0008647300000000, -0.0009063700000000 ] - [ -0.0122146400000000, 0.0087766600000000, 0.0204421400000000 ] - [ -0.0010008800000000, -0.0001719300000000, -0.0010005800000000 ] - [ 0.0001425500000000, 0.0002267700000000, -0.0002212200000000 ] - [ 0.0009766000000000, 0.0012456500000000, 0.0025803000000000 ] - [ 0.0000480800000000, 0.0002172200000000, 0.0003983300000000 ] - [ 0.0010355000000000, 0.0044252500000000, 0.0025300500000000 ] - [ 0.0003051100000000, -0.0051536200000000, 0.0039394700000000 ] - [ -0.0008140800000000, 0.0000002300000000, -0.0010233100000000 ] - [ -0.0000557200000000, -0.0002261400000000, 0.0009185900000000 ] - [ 0.0001260200000000, -0.0011580600000000, -0.0027019000000000 ] - [ -0.0020843400000000, 0.0125605600000000, -0.0065390600000000 ] - [ -0.0005268700000000, 0.0000201000000000, -0.0002174600000000 ] - [ -0.0000837800000000, 0.0007961900000000, 0.0006358000000000 ] - [ -0.0002930600000000, 0.0000084900000000, -0.0007832500000000 ] - [ -0.0015303700000000, 0.0020500600000000, -0.0050067000000000 ] - [ -0.0000378600000000, -0.0004439100000000, -0.0003289700000000 ] - [ 0.0000359000000000, -0.0018885000000000, -0.0000502300000000 ] - [ -0.0024722700000000, -0.0019272700000000, 0.0008638600000000 ] - [ -0.0003749000000000, 0.0004555500000000, 0.0011447400000000 ] - [ -0.0000829600000000, -0.0005831900000000, -0.0003234900000000 ] - [ 0.0000485100000000, -0.0009827200000000, -0.0007923600000000 ] - [ -0.0009280800000000, -0.0006230400000000, 0.0015758100000000 ] - [ 0.0001662500000000, -0.0002418900000000, -0.0001032400000000 ] - [ 0.0001877200000000, -0.0002746600000000, -0.0004076300000000 ] - [ 0.0001118800000000, 0.0008220300000000, -0.0000288900000000 ] - [ -0.0002824900000000, 0.0008279500000000, -0.0010064300000000 ] - [ -0.0069514200000000, -0.0039591200000000, -0.0022815400000000 ] - [ -0.0021452700000000, -0.0012396000000000, -0.0008102100000000 ] - [ 0.0008295600000000, -0.0003973600000000, 0.0015125100000000 ] - [ -0.0004790400000000, 0.0001460100000000, -0.0003677200000000 ] - [ -0.0014961600000000, -0.0025995400000000, -0.0016421700000000 ] - [ -0.0035585100000000, -0.0070774700000000, -0.0013884300000000 ] - [ -0.0002207300000000, 0.0017795300000000, -0.0001725200000000 ] - [ 0.0008069800000000, -0.0000960500000000, -0.0000920300000000 ] - [ -0.0026214300000000, -0.0026489600000000, 0.0011766000000000 ] - [ 0.0012013600000000, -0.0000112100000000, -0.0000479000000000 ] - [ -0.0007132800000000, -0.0004563900000000, 0.0004608600000000 ] - [ -0.0002390300000000, -0.0005857100000000, -0.0002132900000000 ] - [ 0.0001300000000000, 0.0000469300000000, -0.0000588100000000 ] - [ -0.0028327500000000, 0.0005413500000000, 0.0000775100000000 ] - [ -0.0012034800000000, -0.0099473800000000, 0.0112838900000000 ] - [ 0.0019671600000000, -0.0004779000000000, -0.0010018800000000 ] - [ -0.1532245400000000, 0.2063751200000000, 0.0823610900000000 ] - [ 0.0023158000000000, 0.0016264400000000, 0.0015156200000000 ] - [ 0.0004531200000000, 0.0012213200000000, -0.0004447900000000 ] - [ -0.0023686900000000, -0.0068424800000000, -0.0043057200000000 ] - [ 0.0011917700000000, -0.0019770000000000, -0.0007922900000000 ] - [ -0.0074120900000000, -0.0073331800000000, -0.0038887400000000 ] - [ 0.0009549100000000, 0.0001847400000000, -0.0039966800000000 ] - [ 0.0007864000000000, -0.0009793000000000, 0.0019762500000000 ] - [ 0.0012672700000000, 0.0054169600000000, 0.0044145900000000 ] - [ 0.0047106500000000, 0.0011563600000000, 0.0001890300000000 ] - [ -0.0014426300000000, 0.0011308500000000, -0.0004452300000000 ] - [ -0.0020372200000000, -0.0001529800000000, 0.0034738600000000 ] - [ 0.0013834200000000, -0.0017278400000000, -0.0027812400000000 ] - [ 0.0018929600000000, -0.0001538700000000, -0.0000156200000000 ] - [ 0.0013287200000000, 0.0005567200000000, 0.0011388400000000 ] - [ -0.0002132000000000, 0.0013054900000000, -0.0024432400000000 ] - [ -0.0020460000000000, -0.0089716900000000, -0.0045807400000000 ] - [ 0.0012469800000000, -0.0004149400000000, 0.0014628300000000 ] - [ -0.0157716900000000, 0.0181331000000000, 0.0235340100000000 ] - [ 0.0019355500000000, 0.0007592200000000, 0.0014634800000000 ] - [ 0.0003125700000000, 0.0001763300000000, -0.0012365900000000 ] - [ 0.0079109700000000, -0.0049484000000000, 0.0073651300000000 ]- atom: 17 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0018621600000000, -0.0051425800000000, 0.0028772800000000 ] - [ 0.0004896300000000, 0.0004978300000000, -0.0000651800000000 ] - [ 0.0001298400000000, 0.0005148900000000, -0.0012085200000000 ] - [ 0.0001680500000000, 0.0003396000000000, 0.0005930800000000 ] - [ 0.0005661000000000, -0.0003394000000000, 0.0002055300000000 ] - [ -0.0003500200000000, -0.0036787800000000, -0.0004328900000000 ] - [ 0.0004900100000000, 0.0001089900000000, 0.0000830200000000 ] - [ -0.0024862600000000, -0.0068262600000000, -0.0073690500000000 ] - [ 0.0277111500000000, -0.0334243900000000, 0.0056572300000000 ] - [ 0.0004294000000000, 0.0000453400000000, 0.0001799700000000 ] - [ 0.0011169800000000, 0.0019115600000000, -0.0009961300000000 ] - [ 0.0001998600000000, 0.0020764700000000, -0.0014082300000000 ] - [ -0.0074447900000000, -0.0045380300000000, 0.0042103500000000 ] - [ 0.0000084500000000, 0.0017498200000000, 0.0011172100000000 ] - [ -0.0011676300000000, -0.0031821600000000, 0.0004569600000000 ] - [ -0.0001642500000000, -0.0019253900000000, 0.0012902500000000 ] - [ -0.2236349600000000, 0.2662572300000000, 0.1290164300000000 ] - [ 0.0021474900000000, -0.0012399400000000, -0.0008908900000000 ] - [ -0.0009416000000000, -0.0009794500000000, 0.0006870500000000 ] - [ -0.0033899400000000, -0.0049813300000000, 0.0024569300000000 ] - [ -0.0002648100000000, 0.0005040300000000, 0.0008094900000000 ] - [ -0.0019484300000000, 0.0005618300000000, 0.0001408600000000 ] - [ 0.0030829400000000, 0.0019688100000000, -0.0042217300000000 ] - [ 0.0014543000000000, 0.0010619900000000, -0.0005058700000000 ] - [ 0.0113213500000000, -0.0086767400000000, -0.0217200700000000 ] - [ -0.0000261800000000, 0.0001314100000000, -0.0001090300000000 ] - [ 0.0008810000000000, -0.0002668200000000, 0.0013251800000000 ] - [ 0.0000464100000000, -0.0012853100000000, -0.0014561300000000 ] - [ 0.0009751400000000, -0.0001749300000000, 0.0007078700000000 ] - [ 0.0000050800000000, -0.0044119300000000, -0.0014393400000000 ] - [ -0.0013188800000000, 0.0051732500000000, -0.0050662300000000 ] - [ -0.0002124800000000, 0.0000417700000000, -0.0000893500000000 ] - [ 0.0003126500000000, 0.0003361600000000, -0.0002304000000000 ] - [ 0.0001284200000000, 0.0012858000000000, 0.0034032600000000 ] - [ 0.0017742800000000, -0.0122855000000000, 0.0058201600000000 ] - [ 0.0002689500000000, 0.0000889500000000, -0.0004698200000000 ] - [ -0.0001743600000000, -0.0009052300000000, -0.0013233800000000 ] - [ 0.0000365300000000, -0.0001203700000000, 0.0000949700000000 ] - [ 0.0021795500000000, -0.0023357100000000, 0.0044401600000000 ] - [ 0.0007152500000000, 0.0001539500000000, -0.0001796100000000 ] - [ -0.0002417100000000, 0.0006958400000000, 0.0001338400000000 ] - [ 0.0022618700000000, 0.0007942200000000, -0.0008036300000000 ] - [ 0.0005952800000000, -0.0016541200000000, -0.0012379700000000 ] - [ 0.0002916500000000, -0.0006109000000000, 0.0002361000000000 ] - [ 0.0002158800000000, 0.0008685100000000, 0.0014767700000000 ] - [ 0.0011541200000000, 0.0005142100000000, -0.0008640000000000 ] - [ -0.0003734100000000, 0.0014293400000000, 0.0001895600000000 ] - [ -0.0003987800000000, 0.0014635300000000, 0.0004966900000000 ] - [ 0.0005615800000000, -0.0005299800000000, -0.0004817800000000 ] - [ 0.0009616600000000, -0.0005387000000000, 0.0004967300000000 ] - [ 0.0062234500000000, 0.0042100000000000, 0.0027694100000000 ] - [ 0.0014313600000000, 0.0015156900000000, 0.0013046000000000 ] - [ -0.0015020100000000, 0.0001075700000000, -0.0009961900000000 ] - [ -0.0002003100000000, -0.0004329500000000, 0.0008796600000000 ] - [ 0.0036879000000000, -0.0009099800000000, -0.0004168300000000 ] - [ 0.0053696400000000, 0.0036901800000000, -0.0006369000000000 ] - [ 0.0013734900000000, -0.0020236700000000, -0.0003110500000000 ] - [ 0.0003469600000000, -0.0001587500000000, -0.0003820800000000 ] - [ 0.0037863900000000, 0.0028866800000000, -0.0016550300000000 ] - [ -0.0000460700000000, 0.0002643500000000, -0.0004247200000000 ] - [ -0.0004406000000000, 0.0001985700000000, 0.0000133200000000 ] - [ -0.0009173100000000, 0.0003268000000000, 0.0006811700000000 ] - [ -0.0012824800000000, 0.0002089700000000, 0.0005320400000000 ] - [ 0.0016730400000000, -0.0002685200000000, 0.0004029800000000 ] - [ 0.0030574400000000, 0.0091783900000000, -0.0130288100000000 ] - [ -0.0001241600000000, -0.0002451500000000, -0.0008118900000000 ] - [ 0.1627342100000000, -0.2097807000000000, -0.0843462300000000 ] - [ -0.0015603600000000, 0.0010645100000000, 0.0009180100000000 ] - [ -0.0012030100000000, 0.0014721500000000, -0.0019846400000000 ] - [ 0.0016318600000000, 0.0095275700000000, 0.0018521600000000 ] - [ -0.0019363200000000, -0.0007175700000000, -0.0016399500000000 ] - [ 0.0066145100000000, 0.0046445700000000, 0.0014832300000000 ] - [ -0.0001906300000000, -0.0028788300000000, 0.0064512000000000 ] - [ -0.0000369800000000, -0.0017137000000000, 0.0004610800000000 ] - [ -0.0031230700000000, -0.0046808300000000, -0.0025871100000000 ] - [ -0.0064064800000000, -0.0004807500000000, 0.0016211700000000 ] - [ -0.0004003500000000, -0.0018502600000000, 0.0022520400000000 ] - [ 0.0002058600000000, -0.0005711000000000, -0.0016680800000000 ] - [ 0.0004663300000000, 0.0024488800000000, 0.0009654700000000 ] - [ -0.0000553900000000, 0.0008839700000000, -0.0017978500000000 ] - [ -0.0021908500000000, -0.0013057900000000, -0.0029304200000000 ] - [ -0.0006603400000000, -0.0020450500000000, 0.0006353300000000 ] - [ 0.0029148600000000, 0.0081729200000000, 0.0063658800000000 ] - [ -0.0003739700000000, -0.0003479300000000, 0.0003307600000000 ] - [ 0.0159316000000000, -0.0171977100000000, -0.0209212100000000 ] - [ -0.0010487000000000, 0.0000083800000000, 0.0003385900000000 ] - [ -0.0011775700000000, 0.0005814500000000, -0.0005577600000000 ] - [ -0.0088522000000000, 0.0056962600000000, -0.0091950500000000 ]- atom: 17 displacement: [ -0.0037575653796767, 0.0000000000000000, 0.0092671841687459 ] forces: - [ 0.0025134000000000, 0.0038438900000000, -0.0032962200000000 ] - [ -0.0003102000000000, 0.0004850300000000, 0.0001817100000000 ] - [ -0.0002856900000000, 0.0010355300000000, 0.0046334400000000 ] - [ -0.0001195900000000, -0.0001889300000000, -0.0002720400000000 ] - [ -0.0002029500000000, 0.0001436400000000, -0.0005294700000000 ] - [ -0.0013488400000000, 0.0025925200000000, -0.0009092700000000 ] - [ -0.0002026800000000, -0.0000475000000000, -0.0001035200000000 ] - [ 0.0027994100000000, 0.0071063700000000, 0.0061122100000000 ] - [ 0.0032788800000000, -0.0012143700000000, -0.0099313000000000 ] - [ -0.0008840400000000, -0.0001414700000000, 0.0001917300000000 ] - [ 0.0016828100000000, 0.0016082900000000, -0.0008835200000000 ] - [ 0.0029655400000000, 0.0011155400000000, 0.0009053000000000 ] - [ 0.0005064700000000, -0.0010678000000000, 0.0004469200000000 ] - [ -0.0020195500000000, 0.0017168300000000, 0.0009257900000000 ] - [ -0.0018824600000000, -0.0007693200000000, 0.0019368500000000 ] - [ -0.0014709000000000, -0.0017325200000000, 0.0009535000000000 ] - [ 0.2285596300000000, -0.2004106800000000, -0.1927542800000000 ] - [ -0.0001486000000000, -0.0004448900000000, -0.0003252600000000 ] - [ -0.0016360600000000, -0.0010902600000000, 0.0010390500000000 ] - [ 0.0003867400000000, 0.0014801900000000, 0.0001000800000000 ] - [ -0.0013879400000000, 0.0012314500000000, 0.0001767000000000 ] - [ -0.0021349100000000, 0.0012143800000000, 0.0013262400000000 ] - [ -0.0035154400000000, -0.0029968300000000, 0.0074532300000000 ] - [ 0.0014299700000000, 0.0010654100000000, -0.0010039200000000 ] - [ -0.0171822800000000, 0.0353647500000000, 0.0332836100000000 ] - [ -0.0010778300000000, -0.0001975900000000, -0.0010029800000000 ] - [ 0.0005714100000000, -0.0000624000000000, 0.0006437400000000 ] - [ 0.0007053700000000, 0.0008463100000000, 0.0032623300000000 ] - [ 0.0000519800000000, 0.0000113700000000, 0.0001162600000000 ] - [ 0.0007254400000000, 0.0004448200000000, -0.0007400800000000 ] - [ -0.0031899900000000, -0.0068764000000000, 0.0199426700000000 ] - [ -0.0007248300000000, 0.0000960300000000, -0.0010491800000000 ] - [ -0.0003842400000000, -0.0001216300000000, 0.0019198000000000 ] - [ 0.0010920600000000, -0.0004454100000000, -0.0007072100000000 ] - [ 0.0008323800000000, 0.0070911900000000, -0.0083491900000000 ] - [ -0.0006158400000000, -0.0001177000000000, -0.0000511700000000 ] - [ -0.0006351000000000, 0.0006520800000000, 0.0020578200000000 ] - [ -0.0000782000000000, -0.0001304500000000, -0.0007754200000000 ] - [ 0.0024100300000000, -0.0018940400000000, -0.0011283200000000 ] - [ -0.0001454700000000, -0.0004116300000000, -0.0000841100000000 ] - [ -0.0012407900000000, -0.0022386900000000, -0.0005588500000000 ] - [ -0.0024413900000000, 0.0019481000000000, -0.0008320300000000 ] - [ -0.0008150400000000, 0.0009811000000000, 0.0015668300000000 ] - [ 0.0001133100000000, -0.0008883200000000, -0.0005127500000000 ] - [ 0.0005517300000000, -0.0004870500000000, -0.0024320900000000 ] - [ -0.0022194100000000, -0.0004049800000000, 0.0027474900000000 ] - [ 0.0004743900000000, 0.0002923800000000, 0.0007546700000000 ] - [ 0.0002686200000000, 0.0004768500000000, 0.0004452000000000 ] - [ -0.0002883300000000, 0.0004767800000000, 0.0003511500000000 ] - [ 0.0002664800000000, 0.0004306200000000, -0.0008693200000000 ] - [ -0.0107320300000000, -0.0033079900000000, -0.0043544900000000 ] - [ -0.0042288900000000, -0.0017301500000000, -0.0015828600000000 ] - [ 0.0015004800000000, -0.0007488000000000, 0.0026933600000000 ] - [ 0.0001163900000000, -0.0003511100000000, 0.0005517100000000 ] - [ -0.0027699400000000, -0.0027975600000000, -0.0020230500000000 ] - [ -0.0266143100000000, 0.0046688500000000, -0.0040173900000000 ] - [ 0.0005714900000000, 0.0019778700000000, -0.0033227400000000 ] - [ 0.0006190300000000, -0.0001822600000000, -0.0001830700000000 ] - [ 0.0002712900000000, 0.0021155900000000, 0.0003515000000000 ] - [ 0.0011811900000000, -0.0000205800000000, -0.0000244300000000 ] - [ -0.0011407300000000, -0.0001367200000000, 0.0005562700000000 ] - [ 0.0000358500000000, -0.0004687100000000, -0.0007041000000000 ] - [ 0.0004978100000000, -0.0001388000000000, -0.0003233200000000 ] - [ -0.0024080500000000, 0.0004985200000000, 0.0015868200000000 ] - [ -0.0043785200000000, -0.0003745600000000, 0.0101883300000000 ] - [ 0.0020495600000000, -0.0003028900000000, -0.0012639500000000 ] - [ -0.1436646000000000, 0.1340561500000000, 0.1144476800000000 ] - [ 0.0031767700000000, 0.0016531800000000, 0.0014549300000000 ] - [ 0.0001617700000000, 0.0014523600000000, -0.0014211300000000 ] - [ -0.0009485200000000, -0.0050982600000000, -0.0050492700000000 ] - [ 0.0006284400000000, -0.0014794700000000, -0.0003791100000000 ] - [ 0.0000048100000000, -0.0024431000000000, 0.0006489300000000 ] - [ 0.0008072200000000, 0.0014755200000000, -0.0137536200000000 ] - [ 0.0000866500000000, -0.0011897000000000, 0.0019565000000000 ] - [ 0.0034873100000000, 0.0064836900000000, 0.0084301700000000 ] - [ 0.0118799400000000, -0.0015888300000000, -0.0009430900000000 ] - [ -0.0018925900000000, 0.0009749900000000, -0.0021749000000000 ] - [ -0.0031507700000000, -0.0004592300000000, 0.0007619900000000 ] - [ 0.0024669500000000, -0.0015596100000000, -0.0043915900000000 ] - [ 0.0011332300000000, 0.0004185700000000, -0.0001874800000000 ] - [ -0.0017606700000000, -0.0006939000000000, 0.0001388600000000 ] - [ 0.0003053900000000, 0.0008809100000000, -0.0046424200000000 ] - [ -0.0013379100000000, -0.0111350300000000, -0.0081586400000000 ] - [ 0.0006444400000000, -0.0001433000000000, 0.0011295800000000 ] - [ -0.0328425900000000, 0.0300822800000000, 0.0465621800000000 ] - [ 0.0023985700000000, 0.0009375600000000, 0.0017381300000000 ] - [ 0.0011813800000000, 0.0006497700000000, -0.0018014800000000 ] - [ -0.0009333000000000, -0.0013458100000000, 0.0031323100000000 ]- atom: 17 displacement: [ 0.0037575653796767, 0.0000000000000000, -0.0092671841687459 ] forces: - [ -0.0023047200000000, -0.0026581300000000, 0.0032152100000000 ] - [ 0.0005171100000000, 0.0006998800000000, -0.0002655100000000 ] - [ 0.0000873700000000, -0.0010104000000000, -0.0043158600000000 ] - [ -0.0000942800000000, 0.0001942100000000, 0.0005549300000000 ] - [ 0.0004125600000000, -0.0001365300000000, 0.0002434900000000 ] - [ 0.0015807300000000, -0.0026084700000000, 0.0006618600000000 ] - [ 0.0004106500000000, 0.0000410900000000, -0.0001820400000000 ] - [ -0.0025231300000000, -0.0070339400000000, -0.0063122600000000 ] - [ -0.0037358400000000, 0.0015545700000000, 0.0101905300000000 ] - [ 0.0006681000000000, 0.0001369100000000, 0.0000899200000000 ] - [ 0.0005079700000000, 0.0019001300000000, -0.0011724400000000 ] - [ -0.0007220700000000, 0.0023863000000000, -0.0029486500000000 ] - [ -0.0026923600000000, 0.0045829200000000, 0.0016144000000000 ] - [ -0.0001887600000000, 0.0017885400000000, 0.0011278000000000 ] - [ -0.0003141200000000, -0.0027284600000000, 0.0001193900000000 ] - [ -0.0007394800000000, -0.0017734100000000, 0.0011001300000000 ] - [ -0.2290724000000000, 0.2023807700000000, 0.1901928800000000 ] - [ 0.0026007800000000, -0.0014800200000000, -0.0010869300000000 ] - [ -0.0008267400000000, -0.0008391400000000, 0.0003749500000000 ] - [ -0.0028242400000000, -0.0033704000000000, 0.0012935000000000 ] - [ -0.0010722100000000, 0.0006965000000000, 0.0012341700000000 ] - [ -0.0003315900000000, 0.0007135200000000, 0.0001029500000000 ] - [ 0.0059730400000000, 0.0049095100000000, -0.0088530200000000 ] - [ 0.0010271900000000, 0.0008614600000000, -0.0004106300000000 ] - [ 0.0164473300000000, -0.0360753600000000, -0.0350606200000000 ] - [ 0.0000503900000000, 0.0001574400000000, -0.0001059900000000 ] - [ 0.0004515500000000, 0.0000232000000000, 0.0004594200000000 ] - [ 0.0003236300000000, -0.0008729400000000, -0.0021441100000000 ] - [ 0.0009698600000000, 0.0000275400000000, 0.0009825800000000 ] - [ 0.0002902900000000, -0.0003778700000000, 0.0018671500000000 ] - [ 0.0020949700000000, 0.0067830800000000, -0.0207812900000000 ] - [ -0.0003030700000000, -0.0000557000000000, -0.0000621300000000 ] - [ 0.0006361500000000, 0.0002323700000000, -0.0012318900000000 ] - [ -0.0008313500000000, 0.0005442000000000, 0.0013646600000000 ] - [ -0.0010762500000000, -0.0068871000000000, 0.0075906000000000 ] - [ 0.0003577000000000, 0.0002272900000000, -0.0006370500000000 ] - [ 0.0003791000000000, -0.0007638100000000, -0.0027427800000000 ] - [ -0.0001777600000000, 0.0000207600000000, 0.0000806100000000 ] - [ -0.0017224300000000, 0.0016047400000000, 0.0006218100000000 ] - [ 0.0008245900000000, 0.0001246400000000, -0.0004211700000000 ] - [ 0.0010319000000000, 0.0010435800000000, 0.0006377700000000 ] - [ 0.0022055700000000, -0.0031471100000000, 0.0009227000000000 ] - [ 0.0010457100000000, -0.0021713500000000, -0.0016648500000000 ] - [ 0.0000933300000000, -0.0002962100000000, 0.0004244800000000 ] - [ -0.0002893300000000, 0.0003730900000000, 0.0031095200000000 ] - [ 0.0024556600000000, 0.0002893700000000, -0.0020282600000000 ] - [ -0.0006870500000000, 0.0008968400000000, -0.0006660800000000 ] - [ -0.0004692800000000, 0.0007017200000000, -0.0003654700000000 ] - [ 0.0009685100000000, -0.0001901100000000, -0.0008589100000000 ] - [ 0.0004074900000000, -0.0001383800000000, 0.0003541200000000 ] - [ 0.0099369500000000, 0.0035624800000000, 0.0048112400000000 ] - [ 0.0035368800000000, 0.0020099900000000, 0.0020829100000000 ] - [ -0.0021988000000000, 0.0004690500000000, -0.0021962900000000 ] - [ -0.0007920800000000, 0.0000651600000000, -0.0000484800000000 ] - [ 0.0049519000000000, -0.0007149000000000, -0.0000376100000000 ] - [ 0.0288397200000000, -0.0082113400000000, 0.0020939000000000 ] - [ 0.0005866400000000, -0.0022374400000000, 0.0028435200000000 ] - [ 0.0005363200000000, -0.0000731800000000, -0.0002894600000000 ] - [ 0.0008559200000000, -0.0018625000000000, -0.0008011900000000 ] - [ -0.0000207700000000, 0.0002740100000000, -0.0004482700000000 ] - [ -0.0000117900000000, -0.0001179100000000, -0.0000830300000000 ] - [ -0.0011921400000000, 0.0002132400000000, 0.0011680300000000 ] - [ -0.0016455400000000, 0.0003920300000000, 0.0007956900000000 ] - [ 0.0012499300000000, -0.0002388700000000, -0.0010983500000000 ] - [ 0.0061716200000000, -0.0003179200000000, -0.0119632500000000 ] - [ -0.0001988000000000, -0.0004226200000000, -0.0005519200000000 ] - [ 0.1492069800000000, -0.1369435100000000, -0.1126579900000000 ] - [ -0.0024105800000000, 0.0010406200000000, 0.0009826900000000 ] - [ -0.0009045500000000, 0.0012427300000000, -0.0010114400000000 ] - [ 0.0001756400000000, 0.0077335100000000, 0.0025989900000000 ] - [ -0.0013732000000000, -0.0012154900000000, -0.0020489900000000 ] - [ -0.0007485300000000, -0.0002502000000000, -0.0031319400000000 ] - [ -0.0000882600000000, -0.0041666000000000, 0.0161201100000000 ] - [ 0.0006750200000000, -0.0015058400000000, 0.0004845600000000 ] - [ -0.0053230100000000, -0.0057305100000000, -0.0065796100000000 ] - [ -0.0136326400000000, 0.0023176100000000, 0.0027627900000000 ] - [ 0.0000623200000000, -0.0017091000000000, 0.0039896000000000 ] - [ 0.0012719100000000, -0.0002666300000000, 0.0010782900000000 ] - [ -0.0006220500000000, 0.0022768200000000, 0.0025727300000000 ] - [ 0.0007199200000000, 0.0003012600000000, -0.0016157700000000 ] - [ 0.0008902400000000, -0.0000686300000000, -0.0019345700000000 ] - [ -0.0011864900000000, -0.0016370100000000, 0.0028212700000000 ] - [ 0.0022219400000000, 0.0104021000000000, 0.0099315500000000 ] - [ 0.0002281100000000, -0.0006165100000000, 0.0006671800000000 ] - [ 0.0318220400000000, -0.0272805900000000, -0.0427578000000000 ] - [ -0.0015136700000000, -0.0001736600000000, 0.0000623600000000 ] - [ -0.0020415700000000, 0.0001138600000000, 0.0000113400000000 ] - [ 0.0001437200000000, 0.0020651400000000, -0.0048363500000000 ]- atom: 25 displacement: [ 0.0099999908936393, 0.0000000000000000, -0.0000134954485574 ] forces: - [ -0.0002938900000000, 0.0047354900000000, -0.0012292400000000 ] - [ 0.0007120900000000, 0.0006458300000000, -0.0000541300000000 ] - [ 0.0000498600000000, -0.0000796300000000, -0.0021703300000000 ] - [ 0.0007230300000000, 0.0001400600000000, 0.0006846100000000 ] - [ 0.0007918200000000, -0.0000916100000000, 0.0000738600000000 ] - [ -0.0009954300000000, -0.0040742800000000, -0.0000276300000000 ] - [ 0.0007249800000000, 0.0002094300000000, 0.0003815800000000 ] - [ -0.0008013900000000, -0.0008761200000000, -0.0014393300000000 ] - [ -0.0114820700000000, 0.0002574400000000, 0.0024928300000000 ] - [ 0.0006365200000000, -0.0002120900000000, 0.0005272600000000 ] - [ 0.0034782200000000, 0.0013700800000000, -0.0004421000000000 ] - [ 0.0008197200000000, 0.0017286800000000, -0.0015011700000000 ] - [ -0.0051962900000000, 0.0015885700000000, 0.0009842000000000 ] - [ 0.0003612300000000, 0.0018455900000000, 0.0011330500000000 ] - [ -0.0021717900000000, -0.0019076200000000, 0.0007545900000000 ] - [ 0.0002121800000000, -0.0018073400000000, 0.0013182400000000 ] - [ -0.0018401400000000, -0.0127359500000000, -0.0201618100000000 ] - [ 0.0024398500000000, -0.0014486900000000, -0.0008233900000000 ] - [ -0.0007733800000000, -0.0005941900000000, 0.0009541800000000 ] - [ -0.0016515100000000, -0.0014209000000000, 0.0007325200000000 ] - [ -0.0004190400000000, 0.0004992900000000, 0.0005408600000000 ] - [ -0.0015458800000000, 0.0014754100000000, 0.0008191300000000 ] - [ 0.0004436600000000, 0.0001616200000000, -0.0039321500000000 ] - [ 0.0020304100000000, 0.0012614400000000, -0.0006068100000000 ] - [ -0.0539969000000000, -0.0056276300000000, -0.0375193700000000 ] - [ 0.0000732900000000, -0.0000177200000000, -0.0002236900000000 ] - [ 0.0009778100000000, -0.0001402700000000, 0.0012652900000000 ] - [ 0.0003810500000000, 0.0000386200000000, -0.0003947200000000 ] - [ 0.0008671800000000, 0.0000551200000000, 0.0007380000000000 ] - [ -0.0001026700000000, -0.0000574800000000, 0.0009296600000000 ] - [ -0.0007449600000000, 0.0008344500000000, -0.0030604500000000 ] - [ 0.0002263700000000, -0.0002648000000000, 0.0006347000000000 ] - [ 0.0002353200000000, -0.0001051800000000, 0.0018301400000000 ] - [ -0.0000738400000000, -0.0003032200000000, 0.0008122800000000 ] - [ -0.0005288200000000, -0.0001455400000000, -0.0010780300000000 ] - [ 0.0004420600000000, 0.0002388400000000, -0.0003144000000000 ] - [ -0.0007889400000000, -0.0000742200000000, -0.0004500100000000 ] - [ 0.0001958600000000, 0.0000294800000000, 0.0000299400000000 ] - [ 0.0001481200000000, -0.0007011800000000, -0.0005764900000000 ] - [ 0.0011794700000000, 0.0004388900000000, 0.0000456700000000 ] - [ 0.0005101600000000, -0.0002643100000000, -0.0004424400000000 ] - [ 0.0012333900000000, -0.0029258900000000, 0.0012917200000000 ] - [ -0.0002035500000000, -0.0007548700000000, -0.0003679900000000 ] - [ 0.0005674100000000, -0.0002589200000000, 0.0004678500000000 ] - [ 0.0015992900000000, -0.0003778900000000, -0.0002809100000000 ] - [ 0.0028947700000000, 0.0005346400000000, -0.0005258200000000 ] - [ 0.0008485600000000, 0.0000211700000000, 0.0011429800000000 ] - [ 0.0001977000000000, 0.0005722900000000, -0.0001612800000000 ] - [ -0.0001378700000000, 0.0003868400000000, -0.0005962500000000 ] - [ 0.0009236300000000, -0.0003374800000000, 0.0004583100000000 ] - [ 0.0002397900000000, 0.0001163600000000, -0.0001476600000000 ] - [ 0.0039867600000000, 0.0018461500000000, 0.0021003100000000 ] - [ 0.0025555000000000, -0.0003425500000000, 0.0054499500000000 ] - [ 0.0001637800000000, -0.0004573000000000, 0.0005293900000000 ] - [ 0.0028655800000000, -0.0016868600000000, -0.0011025400000000 ] - [ 0.0143755200000000, 0.0071462300000000, 0.0226726200000000 ] - [ 0.0033094700000000, 0.0001059500000000, -0.0002733400000000 ] - [ 0.0000802200000000, -0.0000937200000000, -0.0003305900000000 ] - [ 0.0011289400000000, -0.0000684900000000, 0.0008220000000000 ] - [ -0.0001375200000000, 0.0002553800000000, -0.0006131600000000 ] - [ -0.0016624700000000, -0.0006800600000000, 0.0000089300000000 ] - [ -0.0012303100000000, 0.0004946200000000, 0.0007278200000000 ] - [ -0.0007451000000000, 0.0003354300000000, 0.0001421200000000 ] - [ -0.0000959100000000, -0.0008035300000000, -0.0009475500000000 ] - [ 0.0052428000000000, -0.0018816700000000, 0.0006336500000000 ] - [ -0.0006907100000000, -0.0006027500000000, -0.0011352000000000 ] - [ 0.0540354200000000, 0.0045093700000000, 0.0285020000000000 ] - [ -0.0016993400000000, 0.0016630000000000, 0.0006821000000000 ] - [ -0.0017649200000000, 0.0012154300000000, -0.0022840200000000 ] - [ 0.0006988700000000, 0.0020927800000000, 0.0000415900000000 ] - [ -0.0020246100000000, -0.0012286900000000, -0.0014585200000000 ] - [ 0.0033889400000000, -0.0000903300000000, -0.0023206300000000 ] - [ 0.0005259300000000, -0.0010687000000000, 0.0052253300000000 ] - [ -0.0018172800000000, -0.0012722700000000, -0.0002556900000000 ] - [ -0.0031805100000000, 0.0003509700000000, 0.0024785700000000 ] - [ -0.0151852400000000, 0.0033998600000000, 0.0003805700000000 ] - [ -0.0036149100000000, 0.0017456600000000, -0.0027344400000000 ] - [ -0.0012089200000000, -0.0000374200000000, 0.0005545500000000 ] - [ 0.0021523200000000, 0.0006489100000000, -0.0005158600000000 ] - [ -0.0004193000000000, 0.0001963000000000, -0.0017154100000000 ] - [ -0.0026139700000000, 0.0008281700000000, -0.0016664200000000 ] - [ -0.0018411400000000, -0.0024059300000000, 0.0009911700000000 ] - [ 0.0067435800000000, 0.0017682100000000, 0.0021652700000000 ] - [ -0.0009541800000000, -0.0005194000000000, 0.0005863500000000 ] - [ -0.0011440000000000, 0.0016006700000000, 0.0047941800000000 ] - [ -0.0021172400000000, -0.0000837400000000, -0.0006409200000000 ] - [ -0.0009391000000000, -0.0003371600000000, -0.0012876400000000 ] - [ 0.0004166200000000, 0.0018769000000000, -0.0027223500000000 ]- atom: 25 displacement: [ -0.0099999908936393, 0.0000000000000000, 0.0000134954485574 ] forces: - [ 0.0004890600000000, -0.0035966400000000, 0.0011667400000000 ] - [ -0.0005023200000000, 0.0005414500000000, -0.0000318600000000 ] - [ -0.0002542800000000, 0.0000907600000000, 0.0024395000000000 ] - [ -0.0009371100000000, -0.0001340700000000, -0.0004013200000000 ] - [ -0.0005835500000000, 0.0000977100000000, -0.0003576800000000 ] - [ 0.0012223200000000, 0.0040360000000000, -0.0002435500000000 ] - [ -0.0005161000000000, -0.0002159700000000, -0.0006669400000000 ] - [ 0.0010136700000000, 0.0008638100000000, 0.0011485600000000 ] - [ 0.0111998600000000, -0.0002575400000000, -0.0023116900000000 ] - [ -0.0008468700000000, 0.0002077100000000, -0.0002452100000000 ] - [ -0.0012896800000000, 0.0021409800000000, -0.0016167500000000 ] - [ 0.0013896000000000, 0.0017815000000000, -0.0005613500000000 ] - [ 0.0029978400000000, 0.0019102700000000, 0.0010795800000000 ] - [ -0.0025663200000000, 0.0016608800000000, 0.0009226900000000 ] - [ -0.0000186100000000, -0.0016004200000000, 0.0012987300000000 ] - [ -0.0024207400000000, -0.0017003000000000, 0.0007374700000000 ] - [ 0.0043649500000000, 0.0108564000000000, 0.0187410300000000 ] - [ 0.0000165600000000, -0.0004754200000000, -0.0005883900000000 ] - [ -0.0016834300000000, -0.0013310400000000, 0.0004555800000000 ] - [ -0.0008032300000000, -0.0004956400000000, 0.0006704200000000 ] - [ -0.0020398500000000, 0.0014268200000000, 0.0008734400000000 ] - [ -0.0009130900000000, 0.0004486200000000, 0.0005981400000000 ] - [ 0.0020353200000000, 0.0017731800000000, 0.0024763900000000 ] - [ 0.0004220200000000, 0.0006613000000000, -0.0008039800000000 ] - [ 0.0532558100000000, 0.0053038000000000, 0.0376478800000000 ] - [ -0.0010986500000000, -0.0000233700000000, -0.0008852500000000 ] - [ 0.0000450300000000, 0.0001008000000000, -0.0001617100000000 ] - [ 0.0006452600000000, -0.0000767800000000, 0.0014913500000000 ] - [ 0.0001572900000000, -0.0000144700000000, 0.0003676500000000 ] - [ 0.0011229800000000, 0.0001057400000000, 0.0001906800000000 ] - [ -0.0002723000000000, -0.0007880700000000, 0.0019271000000000 ] - [ -0.0012534400000000, 0.0003056300000000, -0.0017455600000000 ] - [ 0.0000210900000000, 0.0002166700000000, -0.0011520800000000 ] - [ 0.0003228600000000, 0.0004065600000000, -0.0001390200000000 ] - [ 0.0002781800000000, 0.0002417400000000, 0.0004049200000000 ] - [ -0.0006976800000000, -0.0001294200000000, -0.0003767900000000 ] - [ 0.0005383900000000, -0.0000351800000000, -0.0002452600000000 ] - [ -0.0004529900000000, -0.0001380700000000, -0.0007217900000000 ] - [ 0.0005347500000000, 0.0004096500000000, 0.0000768300000000 ] - [ -0.0005019700000000, -0.0007273300000000, -0.0005558500000000 ] - [ -0.0007201600000000, -0.0009224600000000, 0.0005327900000000 ] - [ -0.0014542500000000, 0.0017332200000000, -0.0011987700000000 ] - [ 0.0004204200000000, -0.0004341600000000, 0.0002795200000000 ] - [ -0.0003596200000000, -0.0009262300000000, -0.0005534700000000 ] - [ -0.0013542200000000, 0.0002732400000000, 0.0009810700000000 ] - [ -0.0026270900000000, -0.0006378600000000, 0.0012308300000000 ] - [ -0.0010621400000000, 0.0011716400000000, -0.0010631000000000 ] - [ -0.0004064400000000, 0.0006096900000000, 0.0002388300000000 ] - [ 0.0008213100000000, -0.0001006300000000, 0.0000866200000000 ] - [ -0.0002518200000000, 0.0006299300000000, -0.0009705500000000 ] - [ -0.0009032700000000, 0.0001796500000000, 0.0006665600000000 ] - [ -0.0046714200000000, -0.0015565500000000, -0.0015886600000000 ] - [ -0.0032758000000000, 0.0000486100000000, -0.0049988500000000 ] - [ -0.0008436100000000, 0.0001712700000000, -0.0000261400000000 ] - [ -0.0006630800000000, -0.0018200000000000, -0.0009507200000000 ] - [ -0.0120494300000000, -0.0104461200000000, -0.0244014500000000 ] - [ -0.0021558800000000, -0.0003629700000000, -0.0002055300000000 ] - [ 0.0010759200000000, -0.0001618500000000, -0.0001421000000000 ] - [ 0.0000109400000000, 0.0003192400000000, -0.0012988900000000 ] - [ 0.0012943800000000, -0.0000003700000000, 0.0001397200000000 ] - [ 0.0005160200000000, 0.0004306800000000, 0.0004653600000000 ] - [ 0.0000702600000000, -0.0007450700000000, -0.0002544000000000 ] - [ -0.0004105900000000, -0.0000812300000000, 0.0003332900000000 ] - [ -0.0010531900000000, 0.0010599600000000, 0.0014218400000000 ] - [ -0.0034158700000000, 0.0011825300000000, -0.0024782300000000 ] - [ 0.0025352500000000, -0.0001205900000000, -0.0006754800000000 ] - [ -0.0537290300000000, -0.0020179900000000, -0.0276277500000000 ] - [ 0.0024531100000000, 0.0010288100000000, 0.0017548100000000 ] - [ 0.0010189500000000, 0.0014773900000000, -0.0001459200000000 ] - [ -0.0014640700000000, 0.0006004900000000, -0.0024634900000000 ] - [ 0.0012765700000000, -0.0014637800000000, -0.0009758300000000 ] - [ -0.0041369200000000, -0.0025985800000000, -0.0001371000000000 ] - [ 0.0002158200000000, -0.0016289000000000, -0.0027611700000000 ] - [ 0.0025801100000000, -0.0014214700000000, 0.0026942900000000 ] - [ 0.0013386700000000, 0.0003608400000000, -0.0006908200000000 ] - [ 0.0133550500000000, -0.0026817500000000, 0.0013980500000000 ] - [ 0.0017864700000000, -0.0024857500000000, 0.0045663700000000 ] - [ -0.0006362100000000, -0.0006863800000000, 0.0012796200000000 ] - [ -0.0003255900000000, 0.0000779400000000, -0.0012852300000000 ] - [ 0.0022694000000000, 0.0005239400000000, -0.0000917500000000 ] - [ 0.0017494200000000, -0.0015986300000000, -0.0001284400000000 ] - [ 0.0009631300000000, 0.0016371000000000, -0.0027771200000000 ] - [ -0.0058371300000000, -0.0022258900000000, -0.0002095800000000 ] - [ 0.0018299700000000, -0.0002413600000000, 0.0012116300000000 ] - [ 0.0019693600000000, -0.0008059900000000, -0.0029669500000000 ] - [ 0.0029973300000000, 0.0008446500000000, 0.0024394900000000 ] - [ 0.0000686900000000, 0.0011024800000000, -0.0005032100000000 ] - [ -0.0012303800000000, -0.0011390000000000, 0.0009473700000000 ]- atom: 25 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0040782000000000, 0.0113066300000000, -0.0038001600000000 ] - [ 0.0000535700000000, 0.0006757900000000, -0.0001449800000000 ] - [ 0.0008648300000000, -0.0012459600000000, -0.0014746800000000 ] - [ 0.0000065500000000, -0.0001637900000000, 0.0000807000000000 ] - [ 0.0002294200000000, 0.0000607000000000, -0.0001808700000000 ] - [ -0.0056876600000000, 0.0115367200000000, -0.0047961300000000 ] - [ 0.0002180400000000, 0.0002111600000000, 0.0000232800000000 ] - [ 0.0004944800000000, 0.0019085500000000, 0.0012522200000000 ] - [ -0.0038495000000000, -0.0007693200000000, -0.0235578300000000 ] - [ -0.0000312800000000, -0.0002083000000000, 0.0003037600000000 ] - [ 0.0026564400000000, 0.0009338300000000, -0.0006747600000000 ] - [ 0.0006405200000000, 0.0009896000000000, -0.0008863800000000 ] - [ -0.0003835200000000, 0.0060545500000000, 0.0010056200000000 ] - [ -0.0009988200000000, 0.0018269900000000, 0.0010201800000000 ] - [ -0.0014762000000000, -0.0011714000000000, 0.0012533100000000 ] - [ -0.0009263800000000, -0.0016671000000000, 0.0010652200000000 ] - [ -0.0127409100000000, 0.0077352000000000, 0.0322996300000000 ] - [ 0.0015290700000000, -0.0011133000000000, -0.0007753200000000 ] - [ -0.0009913400000000, -0.0007160100000000, 0.0008479100000000 ] - [ -0.0008288700000000, 0.0003085300000000, -0.0000643400000000 ] - [ -0.0012726400000000, 0.0011587100000000, 0.0006822800000000 ] - [ -0.0021923500000000, 0.0053654400000000, 0.0007618500000000 ] - [ -0.0036594300000000, -0.0041890500000000, 0.0046403100000000 ] - [ 0.0014225400000000, 0.0009405800000000, -0.0007087200000000 ] - [ -0.0059019600000000, -0.1259322900000000, -0.0885532500000000 ] - [ -0.0005106900000000, -0.0001660600000000, -0.0006958700000000 ] - [ 0.0006302800000000, 0.0002379300000000, 0.0006005300000000 ] - [ 0.0004580700000000, 0.0007117000000000, 0.0008390700000000 ] - [ 0.0005462300000000, 0.0001071000000000, 0.0006474900000000 ] - [ 0.0004291600000000, 0.0018678000000000, -0.0006659700000000 ] - [ -0.0013151600000000, -0.0027366400000000, 0.0029466400000000 ] - [ -0.0002287500000000, -0.0002294000000000, -0.0000409600000000 ] - [ 0.0002663500000000, -0.0006900000000000, 0.0013101800000000 ] - [ -0.0003023300000000, -0.0009349800000000, -0.0003865000000000 ] - [ -0.0001023300000000, 0.0033128600000000, -0.0027310200000000 ] - [ -0.0000200300000000, 0.0002747700000000, -0.0004921600000000 ] - [ -0.0002723900000000, 0.0011147700000000, 0.0008130600000000 ] - [ -0.0001217100000000, 0.0000554600000000, -0.0003082300000000 ] - [ -0.0002951600000000, 0.0041735600000000, 0.0003041500000000 ] - [ 0.0003469700000000, 0.0000205700000000, -0.0003114500000000 ] - [ -0.0001409400000000, -0.0013192400000000, 0.0001350900000000 ] - [ 0.0005063700000000, -0.0037757500000000, 0.0006303300000000 ] - [ -0.0000655800000000, 0.0003743500000000, 0.0004788500000000 ] - [ 0.0001438000000000, -0.0002211800000000, 0.0001876400000000 ] - [ -0.0001950400000000, -0.0004187300000000, 0.0000093600000000 ] - [ 0.0017589100000000, -0.0004695200000000, -0.0008743200000000 ] - [ -0.0006025000000000, -0.0008706700000000, -0.0006983200000000 ] - [ 0.0000906600000000, 0.0001989000000000, -0.0002910600000000 ] - [ 0.0003684000000000, 0.0003108600000000, 0.0001498800000000 ] - [ 0.0001567200000000, 0.0002114800000000, -0.0003113600000000 ] - [ -0.0020323900000000, -0.0004098400000000, -0.0002072500000000 ] - [ 0.0029909700000000, 0.0012647900000000, 0.0011928400000000 ] - [ 0.0039647400000000, -0.0035541400000000, 0.0048819400000000 ] - [ -0.0003808400000000, -0.0002165500000000, 0.0001529000000000 ] - [ 0.0006473900000000, -0.0019912600000000, -0.0010649000000000 ] - [ 0.0201910700000000, -0.0049446300000000, 0.0146929700000000 ] - [ 0.0009931200000000, -0.0000115300000000, 0.0015364600000000 ] - [ 0.0005352400000000, -0.0001459200000000, -0.0002129000000000 ] - [ -0.0002884500000000, 0.0006387300000000, 0.0001720900000000 ] - [ 0.0004811800000000, 0.0002375200000000, -0.0003504200000000 ] - [ -0.0015027200000000, -0.0000464400000000, 0.0001925500000000 ] - [ 0.0003317700000000, 0.0002537900000000, 0.0001175100000000 ] - [ -0.0004449500000000, 0.0000677500000000, 0.0001032200000000 ] - [ -0.0009515500000000, -0.0008137300000000, -0.0006164400000000 ] - [ 0.0026864600000000, -0.0115288300000000, 0.0021053200000000 ] - [ 0.0008511500000000, -0.0005597100000000, -0.0006879100000000 ] - [ 0.0027279200000000, 0.0635018100000000, 0.0349148800000000 ] - [ 0.0003626900000000, 0.0017822400000000, 0.0012325000000000 ] - [ -0.0007776200000000, 0.0009624100000000, -0.0014295200000000 ] - [ -0.0005606700000000, -0.0011709400000000, -0.0017140000000000 ] - [ -0.0004962900000000, -0.0015926100000000, -0.0012340300000000 ] - [ -0.0026791400000000, -0.0120142000000000, 0.0030877400000000 ] - [ 0.0033805500000000, 0.0047210200000000, 0.0004219400000000 ] - [ -0.0004075800000000, -0.0008584400000000, 0.0008467500000000 ] - [ 0.0003106800000000, 0.0020495300000000, 0.0015281800000000 ] - [ -0.0122561900000000, 0.0051543500000000, 0.0031587800000000 ] - [ -0.0026100900000000, 0.0048668100000000, -0.0008163600000000 ] - [ -0.0009907000000000, 0.0000779100000000, 0.0014802000000000 ] - [ 0.0013132900000000, -0.0009549200000000, -0.0025363600000000 ] - [ 0.0008842400000000, -0.0001621900000000, -0.0009046400000000 ] - [ 0.0002528800000000, -0.0008782500000000, -0.0002876800000000 ] - [ -0.0012315200000000, -0.0020380100000000, -0.0007087100000000 ] - [ 0.0035843900000000, 0.0476585700000000, 0.0232720900000000 ] - [ 0.0003685100000000, -0.0003129800000000, 0.0010420500000000 ] - [ 0.0050889600000000, -0.0044418900000000, -0.0037477700000000 ] - [ -0.0005636600000000, -0.0000960500000000, 0.0001370800000000 ] - [ -0.0005916400000000, 0.0003717200000000, -0.0016293700000000 ] - [ 0.0040367000000000, 0.0001576500000000, 0.0010143900000000 ]- atom: 25 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0039572100000000, -0.0102397100000000, 0.0037708400000000 ] - [ 0.0001562200000000, 0.0005083800000000, 0.0000599900000000 ] - [ -0.0010607900000000, 0.0012526300000000, 0.0017484300000000 ] - [ -0.0002215200000000, 0.0001678000000000, 0.0002019400000000 ] - [ -0.0000225000000000, -0.0000545200000000, -0.0001036200000000 ] - [ 0.0060381000000000, -0.0116803700000000, 0.0045743500000000 ] - [ -0.0000112300000000, -0.0002180700000000, -0.0003106700000000 ] - [ -0.0002747700000000, -0.0019185600000000, -0.0015406600000000 ] - [ 0.0036198500000000, 0.0008050400000000, 0.0239196600000000 ] - [ -0.0001809300000000, 0.0002063500000000, -0.0000229200000000 ] - [ -0.0004730700000000, 0.0025749600000000, -0.0013844800000000 ] - [ 0.0015808800000000, 0.0025174600000000, -0.0011738700000000 ] - [ -0.0018136700000000, -0.0025494100000000, 0.0010697200000000 ] - [ -0.0012089900000000, 0.0016774600000000, 0.0010344900000000 ] - [ -0.0007108800000000, -0.0023348200000000, 0.0007977300000000 ] - [ -0.0012852000000000, -0.0018389900000000, 0.0009884900000000 ] - [ 0.0150504700000000, -0.0097202900000000, -0.0335144900000000 ] - [ 0.0009252900000000, -0.0008116100000000, -0.0006368000000000 ] - [ -0.0014689800000000, -0.0012111700000000, 0.0005614600000000 ] - [ -0.0016255200000000, -0.0022249000000000, 0.0014680100000000 ] - [ -0.0011912100000000, 0.0007681600000000, 0.0007322000000000 ] - [ -0.0002533700000000, -0.0034695500000000, 0.0006607900000000 ] - [ 0.0061625000000000, 0.0061399000000000, -0.0061156000000000 ] - [ 0.0010315200000000, 0.0009842600000000, -0.0007041100000000 ] - [ 0.0052749800000000, 0.1289813200000000, 0.0906472000000000 ] - [ -0.0005152800000000, 0.0001266800000000, -0.0004102700000000 ] - [ 0.0003894900000000, -0.0002773200000000, 0.0004971000000000 ] - [ 0.0005702800000000, -0.0007484100000000, 0.0002529600000000 ] - [ 0.0004762700000000, -0.0000665200000000, 0.0004546500000000 ] - [ 0.0005944600000000, -0.0018240000000000, 0.0018072200000000 ] - [ 0.0002987800000000, 0.0027750200000000, -0.0040709400000000 ] - [ -0.0008000800000000, 0.0002709800000000, -0.0010716300000000 ] - [ -0.0000119500000000, 0.0007985900000000, -0.0006324600000000 ] - [ 0.0005558400000000, 0.0010428900000000, 0.0010563100000000 ] - [ -0.0001491400000000, -0.0032245100000000, 0.0020739100000000 ] - [ -0.0002363600000000, -0.0001674100000000, -0.0001979800000000 ] - [ 0.0000183300000000, -0.0012054500000000, -0.0014987000000000 ] - [ -0.0001349900000000, -0.0001646000000000, -0.0003861200000000 ] - [ 0.0009649700000000, -0.0044746200000000, -0.0008056100000000 ] - [ 0.0003347600000000, -0.0003079700000000, -0.0001942800000000 ] - [ -0.0000679900000000, 0.0001358700000000, -0.0000481500000000 ] - [ -0.0007345600000000, 0.0026013400000000, -0.0005456000000000 ] - [ 0.0002821800000000, -0.0015589600000000, -0.0005676700000000 ] - [ 0.0000630100000000, -0.0009643700000000, -0.0002757300000000 ] - [ 0.0004485000000000, 0.0003097300000000, 0.0006874600000000 ] - [ -0.0015198300000000, 0.0003543700000000, 0.0015896600000000 ] - [ 0.0003836900000000, 0.0020572800000000, 0.0007793900000000 ] - [ -0.0002973000000000, 0.0009789900000000, 0.0003686600000000 ] - [ 0.0003151200000000, -0.0000242300000000, -0.0006609000000000 ] - [ 0.0005172100000000, 0.0000799000000000, -0.0001998400000000 ] - [ 0.0013567100000000, 0.0006960800000000, 0.0007146300000000 ] - [ -0.0037051700000000, -0.0009869500000000, -0.0006946400000000 ] - [ -0.0046932600000000, 0.0032774300000000, -0.0044134800000000 ] - [ -0.0003005400000000, -0.0000667600000000, 0.0003476600000000 ] - [ 0.0015526400000000, -0.0015150500000000, -0.0009901500000000 ] - [ -0.0179615200000000, 0.0013346100000000, -0.0167306800000000 ] - [ 0.0001425000000000, -0.0001047400000000, -0.0021206100000000 ] - [ 0.0006209200000000, -0.0001094400000000, -0.0002591000000000 ] - [ 0.0014255700000000, -0.0003931500000000, -0.0006420000000000 ] - [ 0.0006776900000000, 0.0000152700000000, -0.0001214900000000 ] - [ 0.0003565000000000, -0.0002103200000000, 0.0002799000000000 ] - [ -0.0014952400000000, -0.0005127500000000, 0.0003518100000000 ] - [ -0.0007090500000000, 0.0001867600000000, 0.0003729200000000 ] - [ -0.0001992100000000, 0.0010801500000000, 0.0010997800000000 ] - [ -0.0008527500000000, 0.0108512200000000, -0.0039727200000000 ] - [ 0.0009965100000000, -0.0001650200000000, -0.0011271700000000 ] - [ -0.0020989500000000, -0.0614508000000000, -0.0340910100000000 ] - [ 0.0003962900000000, 0.0009082200000000, 0.0012041500000000 ] - [ 0.0000341000000000, 0.0017319100000000, -0.0009951600000000 ] - [ -0.0002108900000000, 0.0038636900000000, -0.0007064700000000 ] - [ -0.0002483600000000, -0.0011029700000000, -0.0011994100000000 ] - [ 0.0019177100000000, 0.0093687500000000, -0.0055922800000000 ] - [ -0.0026551500000000, -0.0074217500000000, 0.0020435800000000 ] - [ 0.0011745100000000, -0.0018375100000000, 0.0015958600000000 ] - [ -0.0021590900000000, -0.0013293900000000, 0.0002776400000000 ] - [ 0.0105289400000000, -0.0044563400000000, -0.0013656200000000 ] - [ 0.0007842600000000, -0.0055986200000000, 0.0026490500000000 ] - [ -0.0008649200000000, -0.0008047400000000, 0.0003583300000000 ] - [ 0.0005145700000000, 0.0016821000000000, 0.0007381400000000 ] - [ 0.0009697800000000, 0.0008866100000000, -0.0009019400000000 ] - [ -0.0011043900000000, 0.0001194100000000, -0.0015077000000000 ] - [ 0.0003364300000000, 0.0012897300000000, -0.0010863200000000 ] - [ -0.0029184200000000, -0.0506640500000000, -0.0233118500000000 ] - [ 0.0005105100000000, -0.0004497500000000, 0.0007554200000000 ] - [ -0.0042645600000000, 0.0052370700000000, 0.0055798900000000 ] - [ 0.0014567800000000, 0.0008632900000000, 0.0016671200000000 ] - [ -0.0002757600000000, 0.0003914300000000, -0.0001582100000000 ] - [ -0.0048610600000000, 0.0005613400000000, -0.0027773700000000 ]- atom: 25 displacement: [ -0.0037575653796767, 0.0000000000000000, 0.0092671841687459 ] forces: - [ 0.0025122000000000, 0.0050814000000000, -0.0047950100000000 ] - [ 0.0002068500000000, 0.0005721500000000, -0.0001084200000000 ] - [ -0.0044114100000000, -0.0020565500000000, 0.0029079700000000 ] - [ 0.0007162500000000, -0.0001676600000000, 0.0002190700000000 ] - [ 0.0003537200000000, 0.0000115300000000, -0.0001210100000000 ] - [ -0.0038153500000000, 0.0081087100000000, -0.0066344800000000 ] - [ 0.0007107800000000, 0.0001929500000000, 0.0003199100000000 ] - [ -0.0004488200000000, 0.0016962700000000, 0.0023430600000000 ] - [ 0.0106867900000000, -0.0120364300000000, 0.0271784600000000 ] - [ 0.0001444200000000, -0.0003058000000000, 0.0005934000000000 ] - [ 0.0051482400000000, 0.0009509100000000, -0.0002962300000000 ] - [ -0.0040901300000000, 0.0017098700000000, 0.0003500700000000 ] - [ -0.0004775500000000, 0.0031144600000000, -0.0010560700000000 ] - [ -0.0006851300000000, 0.0018020400000000, 0.0010444000000000 ] - [ -0.0038035900000000, -0.0010904100000000, 0.0020344300000000 ] - [ 0.0003299100000000, -0.0018192200000000, 0.0012731100000000 ] - [ -0.0115944800000000, 0.0232865500000000, 0.0354973600000000 ] - [ 0.0016957300000000, -0.0011940900000000, -0.0007397100000000 ] - [ -0.0005853200000000, -0.0003867000000000, 0.0010387100000000 ] - [ -0.0024691800000000, -0.0026651800000000, 0.0028418700000000 ] - [ -0.0010961000000000, 0.0009941000000000, 0.0005151500000000 ] - [ -0.0016796400000000, 0.0026150200000000, -0.0008635300000000 ] - [ -0.0106320500000000, -0.0029190500000000, 0.0158034700000000 ] - [ 0.0021763300000000, 0.0012843100000000, -0.0007338700000000 ] - [ -0.0173067200000000, -0.0822103600000000, -0.4094969400000000 ] - [ -0.0004255700000000, -0.0001516000000000, -0.0005833900000000 ] - [ 0.0009979500000000, -0.0000216400000000, 0.0008250600000000 ] - [ -0.0003109300000000, -0.0003098300000000, 0.0024119200000000 ] - [ 0.0005495100000000, 0.0000942000000000, 0.0008262900000000 ] - [ 0.0010791300000000, -0.0011051500000000, -0.0034244600000000 ] - [ -0.0027231200000000, -0.0035428400000000, 0.0083941300000000 ] - [ 0.0003144100000000, -0.0003516800000000, 0.0005630200000000 ] - [ 0.0003964700000000, -0.0003399100000000, 0.0029833000000000 ] - [ 0.0000752400000000, 0.0009558200000000, 0.0049383700000000 ] - [ -0.0006637700000000, 0.0027851000000000, -0.0038269100000000 ] - [ 0.0001978400000000, 0.0001864900000000, -0.0005062700000000 ] - [ -0.0007084400000000, 0.0008643400000000, 0.0015236700000000 ] - [ 0.0001452100000000, -0.0000113400000000, 0.0001038100000000 ] - [ 0.0002419400000000, 0.0001003500000000, -0.0023215900000000 ] - [ 0.0003990200000000, -0.0000518500000000, -0.0002535400000000 ] - [ -0.0008848200000000, -0.0011878700000000, 0.0001818500000000 ] - [ 0.0029377200000000, -0.0011467600000000, -0.0012097600000000 ] - [ -0.0008066000000000, 0.0001548100000000, 0.0014868100000000 ] - [ 0.0006625800000000, -0.0004880600000000, 0.0003468400000000 ] - [ 0.0000568400000000, -0.0001860700000000, -0.0010076900000000 ] - [ 0.0006675300000000, -0.0001052500000000, -0.0038277600000000 ] - [ 0.0020947000000000, -0.0009736600000000, 0.0007002200000000 ] - [ -0.0012591800000000, 0.0010274100000000, 0.0011988300000000 ] - [ -0.0000503600000000, 0.0004677300000000, 0.0009334000000000 ] - [ 0.0012660800000000, -0.0005203200000000, 0.0005392400000000 ] - [ -0.0028936200000000, -0.0006176700000000, -0.0003367800000000 ] - [ 0.0035655000000000, 0.0015503700000000, 0.0008768200000000 ] - [ 0.0077083200000000, -0.0019171100000000, 0.0073539400000000 ] - [ -0.0007915900000000, -0.0003172400000000, 0.0011129700000000 ] - [ 0.0005045500000000, -0.0019497100000000, -0.0011387300000000 ] - [ 0.0180826100000000, 0.0002196100000000, 0.0018670900000000 ] - [ -0.0002958500000000, 0.0022800500000000, 0.0007916700000000 ] - [ 0.0003621100000000, -0.0000895700000000, -0.0003041200000000 ] - [ 0.0033596300000000, 0.0013190400000000, -0.0016880100000000 ] - [ -0.0000506700000000, 0.0002233800000000, -0.0004878200000000 ] - [ -0.0014799000000000, -0.0003963400000000, 0.0009563500000000 ] - [ 0.0007088100000000, -0.0003519000000000, 0.0004503400000000 ] - [ -0.0004181200000000, 0.0002312800000000, -0.0004168400000000 ] - [ -0.0014828300000000, -0.0008936800000000, -0.0009288700000000 ] - [ 0.0016402700000000, -0.0045282600000000, 0.0054770700000000 ] - [ 0.0005303800000000, -0.0003388400000000, -0.0005973900000000 ] - [ 0.0091153800000000, 0.0398954100000000, 0.3213694600000000 ] - [ 0.0002179400000000, 0.0019668800000000, 0.0009672400000000 ] - [ -0.0020052400000000, 0.0010449700000000, -0.0019064000000000 ] - [ 0.0033378100000000, 0.0006575200000000, -0.0042787500000000 ] - [ -0.0007630300000000, -0.0014800600000000, -0.0013787000000000 ] - [ -0.0018440600000000, -0.0061559500000000, 0.0069105200000000 ] - [ 0.0120053500000000, 0.0058521500000000, -0.0096750300000000 ] - [ -0.0025094900000000, -0.0007472500000000, 0.0001450100000000 ] - [ 0.0011020800000000, 0.0019600300000000, 0.0028108000000000 ] - [ -0.0129706100000000, 0.0023071500000000, 0.0079376100000000 ] - [ -0.0061314900000000, 0.0043195500000000, -0.0048776200000000 ] - [ 0.0029961000000000, -0.0000405300000000, -0.0037818200000000 ] - [ 0.0033415300000000, -0.0009109700000000, -0.0046974000000000 ] - [ -0.0006762300000000, 0.0006073900000000, -0.0019559300000000 ] - [ -0.0018404300000000, 0.0002842100000000, 0.0009510200000000 ] - [ 0.0025639000000000, 0.0004357900000000, 0.0000197400000000 ] - [ 0.0007353800000000, 0.0153498200000000, 0.0149503100000000 ] - [ -0.0002214600000000, -0.0005403000000000, 0.0007640500000000 ] - [ 0.0096097800000000, -0.0055263600000000, -0.0084756200000000 ] - [ -0.0015476300000000, 0.0000295900000000, -0.0002310300000000 ] - [ -0.0004276000000000, -0.0000904800000000, -0.0029991100000000 ] - [ -0.0089727900000000, 0.0056467600000000, -0.0056665500000000 ]- atom: 25 displacement: [ 0.0037575653796767, 0.0000000000000000, -0.0092671841687459 ] forces: - [ -0.0022887100000000, -0.0038359800000000, 0.0046924100000000 ] - [ 0.0000028300000000, 0.0006109000000000, 0.0000249000000000 ] - [ 0.0042111800000000, 0.0020807300000000, -0.0026216200000000 ] - [ -0.0009258300000000, 0.0001743500000000, 0.0000673100000000 ] - [ -0.0001419000000000, -0.0000065500000000, -0.0001625900000000 ] - [ 0.0040181400000000, -0.0080524000000000, 0.0063515100000000 ] - [ -0.0005000000000000, -0.0001991100000000, -0.0006026200000000 ] - [ 0.0006712600000000, -0.0016827900000000, -0.0026045900000000 ] - [ -0.0106825900000000, 0.0117679400000000, -0.0264216100000000 ] - [ -0.0003554600000000, 0.0003010300000000, -0.0003099000000000 ] - [ -0.0029505500000000, 0.0025578100000000, -0.0017580200000000 ] - [ 0.0063028100000000, 0.0017989900000000, -0.0023978100000000 ] - [ -0.0017219200000000, 0.0003945000000000, 0.0030951600000000 ] - [ -0.0015166200000000, 0.0017040400000000, 0.0010107800000000 ] - [ 0.0015923000000000, -0.0024152900000000, 0.0000247300000000 ] - [ -0.0025292200000000, -0.0016893000000000, 0.0007834900000000 ] - [ 0.0137904300000000, -0.0246321000000000, -0.0361810100000000 ] - [ 0.0007606100000000, -0.0007318900000000, -0.0006720300000000 ] - [ -0.0018731400000000, -0.0015404700000000, 0.0003745400000000 ] - [ 0.0000055100000000, 0.0007284500000000, -0.0014147500000000 ] - [ -0.0013590300000000, 0.0009302700000000, 0.0008952000000000 ] - [ -0.0007932500000000, -0.0006773200000000, 0.0022743000000000 ] - [ 0.0131682600000000, 0.0048139500000000, -0.0174040900000000 ] - [ 0.0002836200000000, 0.0006427100000000, -0.0006780100000000 ] - [ 0.0132388600000000, 0.0797126000000000, 0.3899344800000000 ] - [ -0.0005990800000000, 0.0001109800000000, -0.0005219800000000 ] - [ 0.0000275100000000, -0.0000196100000000, 0.0002837400000000 ] - [ 0.0013322900000000, 0.0002723900000000, -0.0012933000000000 ] - [ 0.0004739100000000, -0.0000547000000000, 0.0002747600000000 ] - [ -0.0000545400000000, 0.0011287000000000, 0.0045025500000000 ] - [ 0.0016955000000000, 0.0035710900000000, -0.0094806700000000 ] - [ -0.0013390700000000, 0.0003922400000000, -0.0016699700000000 ] - [ -0.0001425100000000, 0.0004495700000000, -0.0022915100000000 ] - [ 0.0001847700000000, -0.0008340000000000, -0.0042329600000000 ] - [ 0.0004094400000000, -0.0026432400000000, 0.0030925200000000 ] - [ -0.0004534700000000, -0.0000786500000000, -0.0001834800000000 ] - [ 0.0004465400000000, -0.0009632800000000, -0.0021894600000000 ] - [ -0.0003992300000000, -0.0000989600000000, -0.0007932800000000 ] - [ 0.0004486900000000, -0.0003849600000000, 0.0018054600000000 ] - [ 0.0002806000000000, -0.0002341400000000, -0.0002498900000000 ] - [ 0.0006728800000000, -0.0000011500000000, -0.0001018000000000 ] - [ -0.0031428500000000, -0.0000208500000000, 0.0012801400000000 ] - [ 0.0010125500000000, -0.0013309400000000, -0.0015651200000000 ] - [ -0.0004517100000000, -0.0006981500000000, -0.0004330200000000 ] - [ 0.0002062700000000, 0.0000739300000000, 0.0016856100000000 ] - [ -0.0004178700000000, -0.0000052400000000, 0.0045233300000000 ] - [ -0.0023069100000000, 0.0021635200000000, -0.0006069200000000 ] - [ 0.0010500100000000, 0.0001589900000000, -0.0011087700000000 ] - [ 0.0007267100000000, -0.0001816200000000, -0.0014385200000000 ] - [ -0.0005830600000000, 0.0008042400000000, -0.0010451100000000 ] - [ 0.0021882700000000, 0.0008935600000000, 0.0008279700000000 ] - [ -0.0042598200000000, -0.0012636300000000, -0.0003714500000000 ] - [ -0.0084452300000000, 0.0016179000000000, -0.0068634500000000 ] - [ 0.0001144700000000, 0.0000273200000000, -0.0005998200000000 ] - [ 0.0016923300000000, -0.0015604100000000, -0.0009201200000000 ] - [ -0.0158575600000000, -0.0037612600000000, -0.0040744900000000 ] - [ 0.0014332400000000, -0.0024438800000000, -0.0013420000000000 ] - [ 0.0007899200000000, -0.0001666100000000, -0.0001708800000000 ] - [ -0.0021963700000000, -0.0010578600000000, 0.0012230800000000 ] - [ 0.0012040200000000, 0.0000308400000000, 0.0000138800000000 ] - [ 0.0003172800000000, 0.0001398100000000, -0.0004863000000000 ] - [ -0.0018603000000000, 0.0000990200000000, 0.0000137200000000 ] - [ -0.0007329700000000, 0.0000229700000000, 0.0008907200000000 ] - [ 0.0003194800000000, 0.0011505900000000, 0.0014077200000000 ] - [ 0.0002004900000000, 0.0037591100000000, -0.0072193000000000 ] - [ 0.0013137000000000, -0.0003855700000000, -0.0012170300000000 ] - [ -0.0051548600000000, -0.0342519000000000, -0.3009057800000000 ] - [ 0.0005373100000000, 0.0007260900000000, 0.0014669900000000 ] - [ 0.0012505200000000, 0.0016504700000000, -0.0005321000000000 ] - [ -0.0040810800000000, 0.0020271900000000, 0.0018268800000000 ] - [ 0.0000077600000000, -0.0012132700000000, -0.0010514800000000 ] - [ 0.0010954900000000, 0.0034342000000000, -0.0092827700000000 ] - [ -0.0112507900000000, -0.0085506700000000, 0.0120802400000000 ] - [ 0.0032583900000000, -0.0019492900000000, 0.0022892300000000 ] - [ -0.0029383700000000, -0.0012199100000000, -0.0009658800000000 ] - [ 0.0111939700000000, -0.0016030700000000, -0.0061204600000000 ] - [ 0.0042885400000000, -0.0050478000000000, 0.0066811100000000 ] - [ -0.0048455000000000, -0.0006850800000000, 0.0055812600000000 ] - [ -0.0014869700000000, 0.0016327200000000, 0.0028685900000000 ] - [ 0.0025147200000000, 0.0001203900000000, 0.0001417600000000 ] - [ 0.0009589600000000, -0.0010443000000000, -0.0027526500000000 ] - [ -0.0034304200000000, -0.0011978100000000, -0.0018371500000000 ] - [ -0.0000652100000000, -0.0169943300000000, -0.0135096600000000 ] - [ 0.0010851000000000, -0.0002196600000000, 0.0010267500000000 ] - [ -0.0086753400000000, 0.0062403900000000, 0.0102317800000000 ] - [ 0.0024213000000000, 0.0007327200000000, 0.0020298800000000 ] - [ -0.0004342400000000, 0.0008512100000000, 0.0012060500000000 ] - [ 0.0080448100000000, -0.0048714200000000, 0.0038726300000000 ]- atom: 33 displacement: [ 0.0099999908936393, 0.0000000000000000, -0.0000134954485574 ] forces: - [ 0.0000436300000000, 0.0000926100000000, 0.0000076800000000 ] - [ 0.0003098000000000, 0.0007243300000000, 0.0001275700000000 ] - [ 0.0007432700000000, 0.0006843400000000, 0.0009724500000000 ] - [ 0.0009225000000000, -0.0033828800000000, -0.0015730600000000 ] - [ -0.0002867200000000, 0.0005819700000000, -0.0010275700000000 ] - [ 0.0004698200000000, -0.0003390000000000, 0.0003864000000000 ] - [ 0.0000184900000000, -0.0008155500000000, -0.0001456000000000 ] - [ 0.0008490000000000, 0.0001662500000000, 0.0000351900000000 ] - [ 0.0004485600000000, -0.0000820000000000, 0.0002623300000000 ] - [ -0.0011035100000000, 0.0004239600000000, 0.0031345500000000 ] - [ 0.0219681400000000, 0.0008761000000000, -0.0236907000000000 ] - [ 0.0033772100000000, 0.0016113700000000, -0.0007135000000000 ] - [ -0.0008631100000000, 0.0016438900000000, 0.0010506900000000 ] - [ -0.0014033700000000, 0.0016901400000000, 0.0008393200000000 ] - [ 0.0011323900000000, -0.0021556100000000, 0.0015423900000000 ] - [ -0.0006721900000000, -0.0014692100000000, 0.0009924700000000 ] - [ 0.0018319700000000, -0.0011521500000000, -0.0010214400000000 ] - [ 0.0007314600000000, -0.0009613500000000, 0.0001290200000000 ] - [ -0.0028763000000000, 0.0009569000000000, 0.0010759900000000 ] - [ -0.0002704500000000, -0.0005685700000000, 0.0005724800000000 ] - [ -0.0014721100000000, 0.0010073300000000, 0.0000560200000000 ] - [ -0.0008908900000000, 0.0008038600000000, 0.0009027300000000 ] - [ 0.0028162500000000, 0.0010439800000000, 0.0004005300000000 ] - [ 0.0057134700000000, 0.0020043900000000, -0.0014093200000000 ] - [ -0.0004106900000000, 0.0001167900000000, -0.0002261800000000 ] - [ -0.0007118000000000, -0.0004472800000000, -0.0006982200000000 ] - [ 0.0001126200000000, -0.0000482000000000, -0.0001840700000000 ] - [ 0.0010817300000000, -0.0001261700000000, 0.0011305400000000 ] - [ -0.0001525800000000, -0.0001268300000000, -0.0003470000000000 ] - [ 0.0008346000000000, 0.0000246300000000, 0.0009714100000000 ] - [ 0.0009714200000000, 0.0003397500000000, -0.0000247000000000 ] - [ 0.0022431400000000, -0.0016176000000000, 0.0011630100000000 ] - [ -0.0773136000000000, 0.0074840100000000, 0.0977194800000000 ] - [ 0.0008277600000000, 0.0000354100000000, 0.0004039100000000 ] - [ 0.0000979000000000, -0.0000611600000000, -0.0010932700000000 ] - [ -0.0000832500000000, 0.0000064600000000, 0.0002163000000000 ] - [ -0.0001502100000000, -0.0004018200000000, 0.0009430100000000 ] - [ 0.0002856600000000, 0.0000374700000000, -0.0004721700000000 ] - [ -0.0002367700000000, -0.0008792100000000, -0.0012367700000000 ] - [ 0.0008062400000000, 0.0001029600000000, 0.0001844700000000 ] - [ 0.0006754600000000, 0.0010248000000000, -0.0049189400000000 ] - [ 0.0004499500000000, -0.0005863700000000, 0.0003698400000000 ] - [ 0.0006337300000000, -0.0011849500000000, 0.0002817000000000 ] - [ 0.0007300400000000, -0.0009236700000000, 0.0000826800000000 ] - [ -0.0002075200000000, 0.0007719700000000, -0.0028794900000000 ] - [ 0.0004669200000000, -0.0000808000000000, 0.0009234000000000 ] - [ -0.0097829600000000, -0.0002108900000000, -0.0044705900000000 ] - [ 0.0006822100000000, 0.0005392300000000, 0.0001466100000000 ] - [ 0.0033555800000000, -0.0050739300000000, 0.0011245200000000 ] - [ 0.0012449900000000, -0.0001430400000000, 0.0003152100000000 ] - [ -0.0003142000000000, 0.0005456000000000, -0.0023033200000000 ] - [ 0.0006244500000000, 0.0005929900000000, 0.0011835100000000 ] - [ -0.0107067200000000, -0.0028547900000000, 0.0090100600000000 ] - [ 0.0009523200000000, -0.0006509000000000, 0.0007984900000000 ] - [ -0.0019909300000000, -0.0017590700000000, -0.0019202500000000 ] - [ 0.0023075100000000, -0.0016548400000000, -0.0008410700000000 ] - [ 0.0012339200000000, -0.0002874800000000, -0.0008194100000000 ] - [ -0.0000315200000000, 0.0000906400000000, 0.0000050000000000 ] - [ -0.0003846200000000, 0.0004051400000000, 0.0003091800000000 ] - [ -0.0000566100000000, -0.0003496200000000, -0.0009805900000000 ] - [ 0.0007074700000000, -0.0006782100000000, 0.0017796200000000 ] - [ -0.0010646900000000, -0.0001396800000000, -0.0000326900000000 ] - [ 0.0019685300000000, -0.0008984700000000, 0.0004635300000000 ] - [ -0.0011795300000000, 0.0001660200000000, 0.0001103600000000 ] - [ 0.0011526900000000, 0.0006258100000000, 0.0002180900000000 ] - [ 0.0008493400000000, -0.0007285500000000, -0.0016741200000000 ] - [ -0.0008708800000000, 0.0013597000000000, 0.0009821100000000 ] - [ 0.0034650900000000, 0.0033336400000000, 0.0003106000000000 ] - [ -0.0002113300000000, 0.0014502100000000, -0.0002838100000000 ] - [ -0.0025137200000000, 0.0014284700000000, -0.0017992000000000 ] - [ 0.0002697700000000, -0.0016339500000000, 0.0003537600000000 ] - [ -0.0009653400000000, -0.0009699500000000, -0.0019290400000000 ] - [ -0.0032594500000000, -0.0022773100000000, -0.0004656000000000 ] - [ -0.0148265900000000, 0.0064877300000000, -0.0013540500000000 ] - [ 0.0017866200000000, -0.0027533800000000, 0.0066187900000000 ] - [ -0.0023168300000000, 0.0000226900000000, -0.0002052200000000 ] - [ 0.0710869800000000, -0.0055495000000000, -0.0750468900000000 ] - [ -0.0033717600000000, -0.0000727800000000, 0.0004232600000000 ] - [ -0.0009595100000000, 0.0025747100000000, -0.0042814100000000 ] - [ -0.0004686300000000, 0.0005193000000000, -0.0012524100000000 ] - [ 0.0008520100000000, 0.0007744000000000, 0.0022681600000000 ] - [ -0.0018452300000000, -0.0003312900000000, -0.0018071800000000 ] - [ 0.0001438600000000, 0.0001025200000000, -0.0013508500000000 ] - [ -0.0012577100000000, -0.0014378500000000, 0.0022283400000000 ] - [ -0.0013390400000000, -0.0004439800000000, 0.0019978400000000 ] - [ -0.0008853900000000, 0.0021850100000000, -0.0011929500000000 ] - [ 0.0075054700000000, 0.0005688000000000, -0.0005077700000000 ] - [ -0.0020736900000000, 0.0002815800000000, -0.0013441800000000 ]- atom: 33 displacement: [ -0.0099999908936393, 0.0000000000000000, 0.0000134954485574 ] forces: - [ 0.0001627900000000, 0.0011057300000000, -0.0001060100000000 ] - [ -0.0001016500000000, 0.0004556200000000, -0.0002116200000000 ] - [ -0.0009564900000000, -0.0006771200000000, -0.0006849100000000 ] - [ -0.0011302600000000, 0.0034135600000000, 0.0018694000000000 ] - [ 0.0005014600000000, -0.0005814700000000, 0.0007456500000000 ] - [ -0.0002621000000000, 0.0003449200000000, -0.0006715500000000 ] - [ 0.0001988100000000, 0.0008217900000000, -0.0001304700000000 ] - [ -0.0006360100000000, -0.0001685200000000, -0.0003193600000000 ] - [ -0.0006635800000000, 0.0000775100000000, 0.0000162100000000 ] - [ 0.0008853500000000, -0.0004392300000000, -0.0028827000000000 ] - [ -0.0201475400000000, 0.0025439900000000, 0.0220995200000000 ] - [ -0.0011750900000000, 0.0018962100000000, -0.0013406800000000 ] - [ -0.0013480100000000, 0.0018648800000000, 0.0010019500000000 ] - [ -0.0007977200000000, 0.0018151700000000, 0.0012144200000000 ] - [ -0.0033306600000000, -0.0013506500000000, 0.0005151200000000 ] - [ -0.0015224100000000, -0.0020395700000000, 0.0010647400000000 ] - [ 0.0006333800000000, -0.0007792500000000, -0.0004002500000000 ] - [ 0.0017303100000000, -0.0009669000000000, -0.0015462700000000 ] - [ 0.0004382300000000, -0.0028846300000000, 0.0003393100000000 ] - [ -0.0021945500000000, -0.0013623900000000, 0.0008429300000000 ] - [ -0.0009854700000000, 0.0009201800000000, 0.0013565500000000 ] - [ -0.0015781300000000, 0.0011295900000000, 0.0005136000000000 ] - [ -0.0003528100000000, 0.0008773700000000, -0.0017991300000000 ] - [ -0.0032727800000000, -0.0000801400000000, -0.0000052300000000 ] - [ -0.0006221300000000, -0.0001597400000000, -0.0008896200000000 ] - [ -0.0003132800000000, 0.0004105700000000, -0.0004071300000000 ] - [ 0.0009195200000000, 0.0000059900000000, 0.0012925700000000 ] - [ -0.0000587300000000, 0.0000889800000000, -0.0000310700000000 ] - [ 0.0011767000000000, 0.0001668200000000, 0.0014455300000000 ] - [ 0.0001863900000000, 0.0000125300000000, 0.0001254800000000 ] - [ -0.0019852100000000, -0.0003008700000000, -0.0010714500000000 ] - [ -0.0032859200000000, 0.0016641100000000, -0.0022644900000000 ] - [ 0.0769755000000000, -0.0075308500000000, -0.0974412100000000 ] - [ -0.0005759900000000, 0.0000750000000000, 0.0002885900000000 ] - [ -0.0003489600000000, 0.0001755100000000, 0.0003855600000000 ] - [ -0.0001708900000000, 0.0001033800000000, -0.0009088400000000 ] - [ -0.0001112900000000, 0.0002958500000000, -0.0016198100000000 ] - [ -0.0005400000000000, -0.0001481700000000, -0.0002213300000000 ] - [ 0.0009174500000000, 0.0005879700000000, 0.0007212500000000 ] - [ -0.0001228500000000, -0.0003862600000000, -0.0006888300000000 ] - [ -0.0008663400000000, -0.0022099900000000, 0.0049674600000000 ] - [ -0.0006636000000000, -0.0005941200000000, -0.0002883100000000 ] - [ -0.0004218000000000, 0.0000046400000000, -0.0003590100000000 ] - [ -0.0005210500000000, -0.0002552700000000, -0.0001671500000000 ] - [ 0.0004725400000000, -0.0008785700000000, 0.0035514000000000 ] - [ -0.0002158300000000, -0.0000299600000000, -0.0002312700000000 ] - [ 0.0096879100000000, 0.0013629800000000, 0.0044706600000000 ] - [ -0.0008936700000000, 0.0006413400000000, -0.0000639100000000 ] - [ -0.0026499200000000, 0.0053137600000000, -0.0016260600000000 ] - [ -0.0005632600000000, 0.0004272900000000, -0.0008204100000000 ] - [ -0.0003625400000000, -0.0002557100000000, 0.0027917800000000 ] - [ -0.0013126900000000, -0.0003093100000000, -0.0006823700000000 ] - [ 0.0100132000000000, 0.0025684400000000, -0.0086237800000000 ] - [ -0.0016399600000000, 0.0003685700000000, -0.0002963000000000 ] - [ 0.0041938100000000, -0.0017441300000000, -0.0001419700000000 ] - [ -0.0001139800000000, -0.0018558100000000, -0.0012182300000000 ] - [ -0.0000695200000000, 0.0000344100000000, 0.0003424000000000 ] - [ 0.0011853200000000, -0.0003468100000000, -0.0004795200000000 ] - [ 0.0015331000000000, -0.0001472200000000, -0.0007766800000000 ] - [ 0.0012130700000000, 0.0006079800000000, 0.0005076400000000 ] - [ -0.0018814700000000, 0.0004227900000000, -0.0013044900000000 ] - [ -0.0000892700000000, -0.0001136000000000, 0.0005021500000000 ] - [ -0.0031179200000000, 0.0011522900000000, 0.0000028500000000 ] - [ 0.0000269900000000, 0.0000886200000000, 0.0003648000000000 ] - [ 0.0006979100000000, -0.0013597900000000, -0.0020165100000000 ] - [ 0.0009958700000000, 0.0000040000000000, -0.0001395200000000 ] - [ 0.0016284800000000, 0.0013391200000000, 0.0014702600000000 ] - [ -0.0027090700000000, -0.0006408300000000, 0.0021270100000000 ] - [ -0.0005614700000000, 0.0012429800000000, -0.0021647300000000 ] - [ 0.0017589000000000, 0.0012683400000000, -0.0006345600000000 ] - [ -0.0010298800000000, -0.0010564300000000, -0.0027834300000000 ] - [ 0.0002211400000000, -0.0017268500000000, -0.0005002400000000 ] - [ 0.0040016400000000, -0.0004184800000000, 0.0028853000000000 ] - [ 0.0156462300000000, -0.0092269800000000, 0.0037926900000000 ] - [ -0.0036436500000000, 0.0034800200000000, -0.0047702900000000 ] - [ 0.0004818700000000, 0.0007037500000000, 0.0020225300000000 ] - [ -0.0720631100000000, 0.0049207300000000, 0.0769422400000000 ] - [ 0.0015286000000000, -0.0006541800000000, 0.0013920900000000 ] - [ 0.0028017700000000, -0.0018446600000000, 0.0024409200000000 ] - [ 0.0023105600000000, 0.0002056200000000, -0.0005606900000000 ] - [ -0.0017780900000000, -0.0015196300000000, -0.0040367000000000 ] - [ 0.0009740300000000, -0.0004321900000000, 0.0000104100000000 ] - [ 0.0007904500000000, -0.0008824700000000, 0.0031540700000000 ] - [ 0.0021332600000000, 0.0006804800000000, -0.0004362600000000 ] - [ 0.0021993400000000, 0.0011964400000000, -0.0001921700000000 ] - [ 0.0017592000000000, -0.0014349500000000, 0.0029915700000000 ] - [ -0.0084279100000000, 0.0004247000000000, -0.0011670800000000 ] - [ 0.0012054400000000, 0.0004812000000000, -0.0004449900000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0002654600000000, 0.0024095700000000, -0.0007380800000000 ] - [ 0.0001697400000000, 0.0007909300000000, 0.0000340500000000 ] - [ 0.0001733100000000, -0.0001924000000000, 0.0001815800000000 ] - [ -0.0015301300000000, -0.0013640100000000, -0.0004814000000000 ] - [ 0.0000355200000000, 0.0002341600000000, 0.0001813200000000 ] - [ 0.0000891700000000, 0.0002051400000000, -0.0003403000000000 ] - [ -0.0000273500000000, 0.0046341000000000, 0.0004811800000000 ] - [ 0.0000595000000000, 0.0003222200000000, 0.0000382000000000 ] - [ -0.0001088900000000, -0.0001554400000000, 0.0001802900000000 ] - [ 0.0023594100000000, -0.0037928100000000, 0.0048083700000000 ] - [ 0.0047411000000000, -0.0066175100000000, -0.0029188200000000 ] - [ 0.0011046300000000, 0.0015941200000000, -0.0009383600000000 ] - [ -0.0003955500000000, 0.0022564800000000, 0.0012070600000000 ] - [ -0.0011130300000000, 0.0019837100000000, 0.0012217000000000 ] - [ -0.0028874500000000, -0.0007820800000000, 0.0005999700000000 ] - [ 0.0001512900000000, -0.0008214300000000, 0.0007179800000000 ] - [ 0.0015746500000000, -0.0012442800000000, -0.0007587900000000 ] - [ 0.0011541700000000, -0.0021792300000000, -0.0012673300000000 ] - [ 0.0070318700000000, 0.0113646600000000, -0.0034276200000000 ] - [ -0.0014792300000000, -0.0009957200000000, 0.0007882900000000 ] - [ -0.0018804000000000, 0.0018109500000000, 0.0011997600000000 ] - [ -0.0011111800000000, 0.0010281200000000, 0.0006726800000000 ] - [ 0.0006753100000000, 0.0000343400000000, -0.0004581500000000 ] - [ 0.0009590500000000, 0.0003965500000000, -0.0004498700000000 ] - [ -0.0006762800000000, -0.0007674400000000, -0.0010521400000000 ] - [ -0.0008661700000000, -0.0010082900000000, 0.0002572500000000 ] - [ 0.0006991500000000, 0.0032429900000000, -0.0022827900000000 ] - [ 0.0003286300000000, 0.0002002200000000, 0.0003355400000000 ] - [ 0.0004947600000000, 0.0011885700000000, 0.0015280900000000 ] - [ 0.0005953000000000, 0.0001307400000000, 0.0006326600000000 ] - [ -0.0001845200000000, -0.0003449200000000, -0.0002760100000000 ] - [ -0.0010917300000000, -0.0004007500000000, -0.0007214700000000 ] - [ 0.0071930500000000, -0.1066649200000000, -0.0424536700000000 ] - [ 0.0001072200000000, 0.0000086100000000, 0.0003573400000000 ] - [ -0.0000047900000000, 0.0008058800000000, 0.0002501800000000 ] - [ -0.0000806800000000, 0.0002761900000000, -0.0004522600000000 ] - [ -0.0004792900000000, 0.0012422900000000, -0.0011505300000000 ] - [ -0.0000364900000000, 0.0000125700000000, -0.0004076700000000 ] - [ 0.0017032400000000, 0.0026350700000000, 0.0023045300000000 ] - [ 0.0003695400000000, -0.0000388600000000, -0.0002311300000000 ] - [ -0.0016567200000000, -0.0046714900000000, 0.0033393800000000 ] - [ -0.0000747300000000, -0.0006733100000000, 0.0000369500000000 ] - [ 0.0007393500000000, 0.0026846200000000, 0.0000151400000000 ] - [ 0.0001006300000000, -0.0002267600000000, 0.0000155300000000 ] - [ -0.0006909900000000, -0.0022501900000000, 0.0029669500000000 ] - [ 0.0001506300000000, -0.0001021000000000, 0.0003409900000000 ] - [ -0.0096965100000000, 0.0147821800000000, 0.0383777000000000 ] - [ -0.0001110600000000, 0.0005835600000000, 0.0000527600000000 ] - [ -0.0056514800000000, 0.0066964200000000, -0.0028585000000000 ] - [ 0.0004644100000000, 0.0001332900000000, -0.0002287600000000 ] - [ 0.0004622400000000, -0.0007000600000000, -0.0010047500000000 ] - [ -0.0004247700000000, 0.0001025500000000, 0.0001559100000000 ] - [ -0.0023875400000000, -0.0045283500000000, -0.0195991900000000 ] - [ -0.0003492600000000, -0.0001919700000000, 0.0003033300000000 ] - [ 0.0003205700000000, -0.0034052700000000, -0.0026070600000000 ] - [ 0.0010901500000000, -0.0018398500000000, -0.0011232300000000 ] - [ -0.0013678700000000, -0.0007186600000000, -0.0012435800000000 ] - [ 0.0008005500000000, -0.0001722600000000, -0.0003459400000000 ] - [ 0.0011345400000000, 0.0003902200000000, -0.0004510000000000 ] - [ 0.0000267000000000, 0.0002559200000000, -0.0001626200000000 ] - [ -0.0012417200000000, -0.0002534300000000, 0.0004346100000000 ] - [ -0.0005807000000000, -0.0000933000000000, 0.0002389900000000 ] - [ -0.0011511800000000, -0.0034077600000000, 0.0028181500000000 ] - [ -0.0005553500000000, 0.0001036200000000, 0.0002228300000000 ] - [ -0.0001912800000000, -0.0031889900000000, -0.0020633300000000 ] - [ 0.0008630200000000, -0.0006857800000000, -0.0008926000000000 ] - [ 0.0000660100000000, 0.0017465600000000, 0.0015085700000000 ] - [ 0.0026315000000000, 0.0075945200000000, 0.0005851300000000 ] - [ -0.0060729200000000, -0.0062099100000000, 0.0019315300000000 ] - [ 0.0004896500000000, 0.0007247500000000, -0.0012552700000000 ] - [ 0.0001312700000000, -0.0026173300000000, -0.0024951700000000 ] - [ -0.0007959600000000, -0.0018058600000000, -0.0011366000000000 ] - [ 0.0001873000000000, -0.0003317300000000, 0.0006858800000000 ] - [ 0.0008864200000000, 0.0012463100000000, 0.0003799600000000 ] - [ -0.0016871900000000, 0.0059130000000000, 0.0001640000000000 ] - [ -0.0008824500000000, 0.0005256900000000, 0.0009655300000000 ] - [ -0.0039063700000000, 0.0589944100000000, 0.0061662900000000 ] - [ -0.0009317500000000, -0.0002838800000000, 0.0008675200000000 ] - [ 0.0034043500000000, -0.0059305800000000, 0.0024497100000000 ] - [ 0.0004560300000000, -0.0000235300000000, -0.0008915500000000 ] - [ 0.0065951400000000, -0.0051966500000000, -0.0058227900000000 ] - [ -0.0006117800000000, -0.0005636600000000, -0.0009069000000000 ] - [ 0.0035949300000000, -0.0011662800000000, 0.0026854300000000 ] - [ 0.0005647200000000, -0.0003013300000000, 0.0003408500000000 ] - [ -0.0006963200000000, -0.0001885200000000, 0.0005887900000000 ] - [ 0.0014482900000000, -0.0002252600000000, 0.0017040500000000 ] - [ -0.0025725200000000, 0.0375835200000000, 0.0185509700000000 ] - [ -0.0004018600000000, 0.0004548100000000, -0.0009761800000000 ]- atom: 33 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0000554900000000, -0.0012042800000000, 0.0006353100000000 ] - [ 0.0000405300000000, 0.0003913300000000, -0.0001228100000000 ] - [ -0.0003873900000000, 0.0001943500000000, 0.0001042000000000 ] - [ 0.0013316900000000, 0.0013387900000000, 0.0007561800000000 ] - [ 0.0001759100000000, -0.0002244600000000, -0.0004765300000000 ] - [ 0.0001188300000000, -0.0001959700000000, 0.0000538000000000 ] - [ 0.0002123000000000, -0.0046555500000000, -0.0007619000000000 ] - [ 0.0001542500000000, -0.0003287400000000, -0.0003234300000000 ] - [ -0.0001022300000000, 0.0001503700000000, 0.0001000900000000 ] - [ -0.0026265400000000, 0.0038165000000000, -0.0045856200000000 ] - [ -0.0023721700000000, 0.0101199500000000, 0.0007583500000000 ] - [ 0.0010934000000000, 0.0019138200000000, -0.0011162000000000 ] - [ -0.0018084300000000, 0.0012544600000000, 0.0008473800000000 ] - [ -0.0010917900000000, 0.0015219900000000, 0.0008290900000000 ] - [ 0.0007123700000000, -0.0027282100000000, 0.0014646800000000 ] - [ -0.0023814300000000, -0.0026818700000000, 0.0013441700000000 ] - [ 0.0008899900000000, -0.0006846400000000, -0.0006580000000000 ] - [ 0.0012977800000000, 0.0002620400000000, -0.0001454500000000 ] - [ -0.0096083500000000, -0.0134839800000000, 0.0049130000000000 ] - [ -0.0009788100000000, -0.0009301300000000, 0.0006239400000000 ] - [ -0.0005754600000000, 0.0001114800000000, 0.0002054600000000 ] - [ -0.0013555400000000, 0.0009029800000000, 0.0007425100000000 ] - [ 0.0017691500000000, 0.0018883600000000, -0.0009465800000000 ] - [ 0.0015452200000000, 0.0015371400000000, -0.0009658100000000 ] - [ -0.0003525800000000, 0.0007229400000000, -0.0000670400000000 ] - [ -0.0001570400000000, 0.0009716000000000, -0.0013833000000000 ] - [ 0.0003185300000000, -0.0032924900000000, 0.0034187100000000 ] - [ 0.0006963600000000, -0.0002394300000000, 0.0007682700000000 ] - [ 0.0005307700000000, -0.0011335500000000, -0.0004308100000000 ] - [ 0.0004267100000000, -0.0000912200000000, 0.0004673900000000 ] - [ -0.0008363700000000, 0.0003812500000000, -0.0008185600000000 ] - [ 0.0000836000000000, 0.0004216300000000, -0.0003512500000000 ] - [ -0.0077059800000000, 0.1083878200000000, 0.0464597000000000 ] - [ 0.0001455400000000, 0.0001007400000000, 0.0003362400000000 ] - [ -0.0002428000000000, -0.0006934600000000, -0.0009554100000000 ] - [ -0.0001754000000000, -0.0001675200000000, -0.0002428700000000 ] - [ 0.0002208500000000, -0.0013443600000000, 0.0004877400000000 ] - [ -0.0002193200000000, -0.0001183600000000, -0.0002815500000000 ] - [ -0.0010150400000000, -0.0029189500000000, -0.0028110400000000 ] - [ 0.0003105800000000, -0.0002475400000000, -0.0002760300000000 ] - [ 0.0014895600000000, 0.0035093200000000, -0.0033102400000000 ] - [ -0.0001396300000000, -0.0005066500000000, 0.0000469100000000 ] - [ -0.0005163400000000, -0.0038752700000000, -0.0000916400000000 ] - [ 0.0001075300000000, -0.0009574200000000, -0.0000995200000000 ] - [ 0.0009507400000000, 0.0021411500000000, -0.0023050400000000 ] - [ 0.0000999900000000, -0.0000083100000000, 0.0003515400000000 ] - [ 0.0094639200000000, -0.0134671600000000, -0.0379115100000000 ] - [ -0.0001001600000000, 0.0005942000000000, 0.0000295200000000 ] - [ 0.0064345100000000, -0.0064944700000000, 0.0023878600000000 ] - [ 0.0002122300000000, 0.0001564300000000, -0.0002770100000000 ] - [ -0.0011318800000000, 0.0009916100000000, 0.0015026100000000 ] - [ -0.0002585500000000, 0.0001826000000000, 0.0003504200000000 ] - [ 0.0017544600000000, 0.0043202900000000, 0.0201331600000000 ] - [ -0.0003304700000000, -0.0000924600000000, 0.0002000300000000 ] - [ 0.0018846400000000, -0.0000958600000000, 0.0005370200000000 ] - [ 0.0011067300000000, -0.0016708800000000, -0.0009363300000000 ] - [ 0.0025302900000000, 0.0004713500000000, 0.0007712100000000 ] - [ 0.0003505200000000, -0.0000809400000000, -0.0001234600000000 ] - [ 0.0000110900000000, -0.0001366500000000, -0.0000176300000000 ] - [ 0.0011339900000000, -0.0000039000000000, -0.0003153100000000 ] - [ 0.0000742000000000, -0.0000160700000000, 0.0000575000000000 ] - [ -0.0005730800000000, -0.0001611900000000, 0.0002301400000000 ] - [ 0.0000067200000000, 0.0037775900000000, -0.0023831700000000 ] - [ -0.0005985700000000, 0.0001521600000000, 0.0002502700000000 ] - [ 0.0020356900000000, 0.0024477300000000, 0.0002649900000000 ] - [ 0.0009868900000000, -0.0000383000000000, -0.0009142100000000 ] - [ 0.0006883700000000, 0.0009531300000000, 0.0009447300000000 ] - [ -0.0018682100000000, -0.0049300900000000, 0.0018818800000000 ] - [ 0.0053612900000000, 0.0089165900000000, -0.0044051800000000 ] - [ -0.0012553400000000, 0.0019758900000000, -0.0011805100000000 ] - [ -0.0008854300000000, -0.0000743900000000, 0.0000863800000000 ] - [ 0.0000479400000000, -0.0008930100000000, -0.0012935000000000 ] - [ 0.0005767800000000, -0.0023518200000000, 0.0017357000000000 ] - [ -0.0002754300000000, -0.0038566700000000, 0.0020006100000000 ] - [ -0.0001734100000000, -0.0052201700000000, 0.0016968600000000 ] - [ -0.0009540400000000, 0.0001988500000000, 0.0008493300000000 ] - [ 0.0025268500000000, -0.0598679700000000, -0.0064103400000000 ] - [ -0.0009116100000000, -0.0004392000000000, 0.0009463600000000 ] - [ -0.0015803500000000, 0.0066820800000000, -0.0043223000000000 ] - [ 0.0014016200000000, 0.0007481900000000, -0.0009253200000000 ] - [ -0.0074929500000000, 0.0044708400000000, 0.0040663700000000 ] - [ -0.0002603200000000, -0.0001933000000000, -0.0008855000000000 ] - [ -0.0026621900000000, 0.0003729200000000, -0.0008669400000000 ] - [ 0.0002981000000000, -0.0004689800000000, 0.0014753500000000 ] - [ 0.0015481000000000, 0.0009522200000000, 0.0012105200000000 ] - [ -0.0005562500000000, 0.0010002000000000, 0.0000817200000000 ] - [ 0.0018852700000000, -0.0384424100000000, -0.0218957200000000 ] - [ -0.0004700200000000, 0.0003033500000000, -0.0008146500000000 ]- atom: 33 displacement: [ -0.0037575653796767, 0.0000000000000000, 0.0092671841687459 ] forces: - [ 0.0003843500000000, -0.0013454000000000, 0.0026384500000000 ] - [ 0.0005694800000000, 0.0010299200000000, 0.0004490300000000 ] - [ 0.0002881000000000, -0.0000124500000000, -0.0005779200000000 ] - [ -0.0040025000000000, 0.0028175900000000, 0.0006815500000000 ] - [ -0.0002148500000000, -0.0000862400000000, 0.0018817400000000 ] - [ 0.0007248300000000, -0.0003181500000000, 0.0000522300000000 ] - [ 0.0008111500000000, 0.0004630400000000, -0.0020354400000000 ] - [ -0.0003086100000000, 0.0001018400000000, -0.0000072000000000 ] - [ -0.0001826700000000, -0.0002751000000000, 0.0011485300000000 ] - [ 0.0082463900000000, -0.0028921700000000, 0.0104828800000000 ] - [ -0.0273760800000000, 0.0036896000000000, 0.0131334600000000 ] - [ 0.0011570700000000, 0.0019196100000000, -0.0014029400000000 ] - [ 0.0002007000000000, 0.0017482400000000, 0.0015933800000000 ] - [ -0.0005895300000000, 0.0017963500000000, 0.0017362600000000 ] - [ -0.0036299300000000, -0.0011234500000000, -0.0000490800000000 ] - [ -0.0006111900000000, -0.0018825000000000, 0.0001833100000000 ] - [ 0.0000850700000000, -0.0003626300000000, 0.0006113200000000 ] - [ 0.0040847400000000, -0.0037888100000000, -0.0009709200000000 ] - [ 0.0041698900000000, 0.0040871100000000, -0.0054854900000000 ] - [ -0.0018378700000000, -0.0012325300000000, 0.0009558300000000 ] - [ -0.0026868700000000, 0.0018596900000000, 0.0027295600000000 ] - [ -0.0005472600000000, 0.0006195600000000, 0.0005376200000000 ] - [ 0.0032948800000000, 0.0019884900000000, -0.0028212600000000 ] - [ -0.0049513000000000, -0.0005636000000000, 0.0001291400000000 ] - [ 0.0008387400000000, 0.0008333500000000, 0.0025285700000000 ] - [ 0.0000089700000000, -0.0005271000000000, 0.0042667000000000 ] - [ -0.0000276200000000, 0.0022265500000000, -0.0029277900000000 ] - [ 0.0003246400000000, 0.0001589800000000, 0.0001822800000000 ] - [ 0.0006699200000000, 0.0011545000000000, 0.0027226700000000 ] - [ 0.0007391800000000, 0.0000516400000000, 0.0009838100000000 ] - [ -0.0016552200000000, 0.0002114800000000, -0.0023293700000000 ] - [ -0.0023686100000000, 0.0017824000000000, -0.0057214600000000 ] - [ 0.1220855000000000, -0.0439536800000000, -0.4452692400000000 ] - [ -0.0000853300000000, 0.0000731800000000, 0.0005538900000000 ] - [ -0.0008906500000000, -0.0004581200000000, 0.0025337300000000 ] - [ 0.0003785700000000, 0.0001695400000000, -0.0006437500000000 ] - [ 0.0010653300000000, -0.0006864900000000, -0.0043953300000000 ] - [ -0.0003973700000000, -0.0001487000000000, 0.0000286900000000 ] - [ 0.0011935800000000, 0.0018753900000000, 0.0030185300000000 ] - [ 0.0009249500000000, 0.0001839600000000, 0.0002237700000000 ] - [ -0.0069348800000000, -0.0053476200000000, 0.0115573100000000 ] - [ 0.0002925000000000, -0.0005837900000000, -0.0000691000000000 ] - [ -0.0006085300000000, 0.0003013200000000, -0.0017638200000000 ] - [ -0.0000545100000000, -0.0003007300000000, -0.0002581200000000 ] - [ -0.0027138900000000, -0.0028094300000000, 0.0099132300000000 ] - [ 0.0005325000000000, -0.0000411900000000, 0.0002087900000000 ] - [ -0.0073248400000000, 0.0210957000000000, 0.0297038100000000 ] - [ -0.0002017100000000, 0.0007379800000000, 0.0002594500000000 ] - [ -0.0060351900000000, 0.0077831200000000, -0.0058350500000000 ] - [ 0.0001672000000000, 0.0001271400000000, -0.0004825500000000 ] - [ -0.0035393100000000, -0.0025371100000000, 0.0028549000000000 ] - [ 0.0001324000000000, 0.0002788500000000, 0.0000132600000000 ] - [ 0.0052933200000000, -0.0101464600000000, 0.0246750800000000 ] - [ -0.0006335100000000, -0.0002031600000000, 0.0007024500000000 ] - [ 0.0006250900000000, -0.0032471700000000, 0.0049537500000000 ] - [ 0.0019430100000000, -0.0015546700000000, -0.0004415200000000 ] - [ -0.0020040800000000, -0.0011930300000000, -0.0004764900000000 ] - [ 0.0012055100000000, -0.0001672200000000, -0.0012067400000000 ] - [ 0.0026820000000000, -0.0004139600000000, -0.0006441600000000 ] - [ -0.0008425000000000, 0.0000376200000000, 0.0008792200000000 ] - [ 0.0015074000000000, 0.0014527100000000, -0.0031588400000000 ] - [ -0.0009421400000000, -0.0000779000000000, 0.0001991900000000 ] - [ -0.0013301900000000, 0.0032830500000000, 0.0021932500000000 ] - [ -0.0004502000000000, 0.0001100800000000, 0.0001646400000000 ] - [ -0.0000455500000000, 0.0001906100000000, -0.0049767100000000 ] - [ -0.0002682400000000, -0.0007631200000000, -0.0012897400000000 ] - [ 0.0005053000000000, 0.0005993500000000, -0.0026125000000000 ] - [ -0.0042135800000000, 0.0092015300000000, -0.0077676000000000 ] - [ -0.0029195400000000, -0.0006445800000000, 0.0040881700000000 ] - [ 0.0011704400000000, 0.0009746800000000, -0.0009981600000000 ] - [ 0.0004020900000000, -0.0026476400000000, -0.0056904400000000 ] - [ -0.0017746600000000, -0.0010713600000000, -0.0018001300000000 ] - [ -0.0000491500000000, -0.0023704300000000, 0.0045158400000000 ] - [ 0.0206449400000000, -0.0100212300000000, 0.0098780400000000 ] - [ 0.0038106100000000, 0.0090183200000000, -0.0126696500000000 ] - [ -0.0021337400000000, 0.0004711600000000, 0.0010641000000000 ] - [ -0.0970565500000000, 0.0114903900000000, 0.3548604200000000 ] - [ -0.0004347000000000, -0.0004269700000000, 0.0005779000000000 ] - [ 0.0030025000000000, -0.0035008600000000, 0.0077283300000000 ] - [ 0.0014621500000000, 0.0004605500000000, -0.0007604600000000 ] - [ 0.0080339300000000, -0.0061654400000000, -0.0105335100000000 ] - [ -0.0012026900000000, -0.0005795100000000, -0.0008806800000000 ] - [ -0.0098546000000000, 0.0039439700000000, -0.0016539600000000 ] - [ 0.0018151500000000, -0.0001532300000000, -0.0035469300000000 ] - [ 0.0041428200000000, 0.0018358700000000, 0.0003754300000000 ] - [ -0.0015622600000000, 0.0000937000000000, 0.0042769800000000 ] - [ -0.0037989600000000, 0.0118909200000000, 0.0137343900000000 ] - [ -0.0003237000000000, 0.0004043200000000, -0.0012107900000000 ]- atom: 33 displacement: [ 0.0037575653796767, 0.0000000000000000, -0.0092671841687459 ] forces: - [ -0.0001821000000000, 0.0025357300000000, -0.0027069500000000 ] - [ -0.0003684100000000, 0.0001621700000000, -0.0005285600000000 ] - [ -0.0005071100000000, 0.0000238600000000, 0.0008632600000000 ] - [ 0.0037603000000000, -0.0027829300000000, -0.0004012600000000 ] - [ 0.0004284800000000, 0.0000941000000000, -0.0021609100000000 ] - [ -0.0005041300000000, 0.0003307700000000, -0.0003390100000000 ] - [ -0.0005684400000000, -0.0004703600000000, 0.0017428700000000 ] - [ 0.0005226700000000, -0.0001127500000000, -0.0002776800000000 ] - [ -0.0000329600000000, 0.0002576200000000, -0.0008550500000000 ] - [ -0.0085408000000000, 0.0028637800000000, -0.0102296600000000 ] - [ 0.0290720500000000, -0.0002056500000000, -0.0149066800000000 ] - [ 0.0010373400000000, 0.0015950700000000, -0.0006542600000000 ] - [ -0.0023897400000000, 0.0017663200000000, 0.0004667600000000 ] - [ -0.0016135800000000, 0.0017149500000000, 0.0003245000000000 ] - [ 0.0014163900000000, -0.0023849400000000, 0.0021015200000000 ] - [ -0.0015653200000000, -0.0016328700000000, 0.0018658500000000 ] - [ 0.0023781700000000, -0.0015657300000000, -0.0020209500000000 ] - [ -0.0016258200000000, 0.0018663800000000, -0.0004333600000000 ] - [ -0.0065629600000000, -0.0059163800000000, 0.0068710400000000 ] - [ -0.0006293400000000, -0.0007003000000000, 0.0004630800000000 ] - [ 0.0002180000000000, 0.0000784800000000, -0.0013063300000000 ] - [ -0.0019130800000000, 0.0013098600000000, 0.0008772900000000 ] - [ -0.0008340200000000, -0.0000511400000000, 0.0013905000000000 ] - [ 0.0073654900000000, 0.0024819900000000, -0.0015474900000000 ] - [ -0.0018555100000000, -0.0008607700000000, -0.0036236800000000 ] - [ -0.0010369800000000, 0.0004906500000000, -0.0053739800000000 ] - [ 0.0010545900000000, -0.0022412800000000, 0.0039964400000000 ] - [ 0.0006984900000000, -0.0001933400000000, 0.0009230400000000 ] - [ 0.0003570600000000, -0.0010986200000000, -0.0015833000000000 ] - [ 0.0002875500000000, -0.0000168700000000, 0.0001261300000000 ] - [ 0.0006252400000000, -0.0001756500000000, 0.0012247900000000 ] - [ 0.0013464400000000, -0.0017353200000000, 0.0045730300000000 ] - [ -0.1156889400000000, 0.0440529000000000, 0.4220363300000000 ] - [ 0.0003422500000000, 0.0000432600000000, 0.0001346500000000 ] - [ 0.0006323700000000, 0.0005730300000000, -0.0032046700000000 ] - [ -0.0006366700000000, -0.0000550400000000, -0.0000341400000000 ] - [ -0.0013209800000000, 0.0005646800000000, 0.0036934200000000 ] - [ 0.0001397500000000, 0.0000315500000000, -0.0007173000000000 ] - [ -0.0004958100000000, -0.0021425100000000, -0.0035016000000000 ] - [ -0.0002407500000000, -0.0004657500000000, -0.0007256000000000 ] - [ 0.0068065200000000, 0.0041496500000000, -0.0115666600000000 ] - [ -0.0004938800000000, -0.0006081700000000, 0.0001501700000000 ] - [ 0.0008012200000000, -0.0014948100000000, 0.0016794900000000 ] - [ 0.0002606500000000, -0.0008921400000000, 0.0001748200000000 ] - [ 0.0029703500000000, 0.0026890900000000, -0.0092230900000000 ] - [ -0.0002729900000000, -0.0000737200000000, 0.0004732400000000 ] - [ 0.0071050600000000, -0.0194884900000000, -0.0291452600000000 ] - [ -0.0000036300000000, 0.0004565100000000, -0.0001771800000000 ] - [ 0.0067042200000000, -0.0074789300000000, 0.0053363900000000 ] - [ 0.0005207400000000, 0.0001535600000000, -0.0000198000000000 ] - [ 0.0028675900000000, 0.0028434900000000, -0.0023469000000000 ] - [ -0.0008159000000000, 0.0000064100000000, 0.0004923800000000 ] - [ -0.0058297900000000, 0.0096836100000000, -0.0237915900000000 ] - [ -0.0000566900000000, -0.0000778000000000, -0.0001998000000000 ] - [ 0.0015563900000000, -0.0002441300000000, -0.0070694600000000 ] - [ 0.0002643400000000, -0.0019596800000000, -0.0016130100000000 ] - [ 0.0031453600000000, 0.0009382600000000, 0.0000102200000000 ] - [ -0.0000490800000000, -0.0000898300000000, 0.0007280800000000 ] - [ -0.0015285100000000, 0.0006713000000000, 0.0001591100000000 ] - [ 0.0019885200000000, 0.0002176400000000, -0.0013595000000000 ] - [ -0.0026575600000000, -0.0016967300000000, 0.0036275900000000 ] - [ -0.0002105800000000, -0.0001764000000000, 0.0002797800000000 ] - [ 0.0001921800000000, -0.0029710600000000, -0.0017555500000000 ] - [ -0.0007024600000000, 0.0001447000000000, 0.0003118700000000 ] - [ 0.0018749600000000, -0.0009127300000000, 0.0031445300000000 ] - [ 0.0021100400000000, 0.0000436300000000, -0.0005300000000000 ] - [ 0.0002422900000000, 0.0020932500000000, 0.0050332200000000 ] - [ 0.0049897000000000, -0.0064991500000000, 0.0101900700000000 ] - [ 0.0021054100000000, 0.0033169800000000, -0.0064545800000000 ] - [ -0.0019115200000000, 0.0017154700000000, -0.0014356100000000 ] - [ -0.0011484800000000, -0.0000463400000000, 0.0032317800000000 ] - [ 0.0010124800000000, -0.0016217500000000, -0.0006350200000000 ] - [ 0.0008198000000000, -0.0003174300000000, -0.0020762300000000 ] - [ -0.0197679000000000, 0.0072546200000000, -0.0073422900000000 ] - [ -0.0056473500000000, -0.0083138800000000, 0.0144790200000000 ] - [ 0.0002884600000000, 0.0002500000000000, 0.0007535200000000 ] - [ 0.0893442300000000, -0.0114227400000000, -0.3295219600000000 ] - [ -0.0013966300000000, -0.0002955700000000, 0.0012371500000000 ] - [ -0.0011416900000000, 0.0041972100000000, -0.0094885600000000 ] - [ 0.0003653000000000, 0.0002610800000000, -0.0010476500000000 ] - [ -0.0088626600000000, 0.0053691900000000, 0.0087200300000000 ] - [ 0.0003362300000000, -0.0001816200000000, -0.0009084500000000 ] - [ 0.0106758500000000, -0.0046923500000000, 0.0034584000000000 ] - [ -0.0009387900000000, -0.0006001300000000, 0.0053353300000000 ] - [ -0.0032687600000000, -0.0010775300000000, 0.0013977500000000 ] - [ 0.0024063800000000, 0.0006648600000000, -0.0024904200000000 ] - [ 0.0029262600000000, -0.0122749900000000, -0.0161614100000000 ] - [ -0.0005448100000000, 0.0003586300000000, -0.0005860800000000 ]- atom: 39 displacement: [ 0.0099999908936393, 0.0000000000000000, -0.0000134954485574 ] forces: - [ -0.0093316300000000, 0.0091031800000000, 0.0030664600000000 ] - [ 0.0016693000000000, 0.0004284000000000, 0.0002351300000000 ] - [ 0.0004213300000000, -0.0008137100000000, -0.0007364800000000 ] - [ 0.0009647000000000, 0.0013647000000000, 0.0015659600000000 ] - [ 0.0019464000000000, -0.0021347000000000, 0.0003980000000000 ] - [ 0.0028477900000000, 0.0044828300000000, -0.0020899700000000 ] - [ 0.0008496300000000, 0.0007338200000000, 0.0017052200000000 ] - [ -0.0000425500000000, 0.0001121700000000, 0.0002333400000000 ] - [ 0.0001658600000000, 0.0000449300000000, 0.0007779000000000 ] - [ 0.0006471000000000, -0.0002990000000000, 0.0003902400000000 ] - [ 0.0007185300000000, 0.0022817100000000, -0.0006736900000000 ] - [ 0.0021866400000000, 0.0016337600000000, -0.0010816800000000 ] - [ 0.0532924100000000, 0.0265211200000000, 0.0208949200000000 ] - [ 0.0046699700000000, 0.0013576900000000, 0.0008584100000000 ] - [ -0.0018716400000000, -0.0017077600000000, 0.0006573300000000 ] - [ 0.0024602700000000, -0.0023811500000000, 0.0027094100000000 ] - [ 0.0005754700000000, -0.0028056300000000, 0.0012577100000000 ] - [ 0.0023954700000000, -0.0013412200000000, -0.0007618800000000 ] - [ -0.0023675300000000, -0.0021227100000000, 0.0022319000000000 ] - [ -0.0011089600000000, -0.0008336200000000, 0.0012556300000000 ] - [ 0.0127090200000000, -0.0055817500000000, -0.0046871900000000 ] - [ 0.0049943900000000, -0.0008231200000000, -0.0009640800000000 ] - [ 0.0011024600000000, 0.0011922200000000, -0.0014452800000000 ] - [ 0.0021614300000000, 0.0015853900000000, -0.0004086500000000 ] - [ -0.0007100300000000, -0.0006543100000000, -0.0007347000000000 ] - [ 0.0003263800000000, -0.0000106900000000, -0.0001476900000000 ] - [ 0.0034180600000000, -0.0043011700000000, 0.0103918000000000 ] - [ 0.0010117300000000, 0.0000248100000000, 0.0002531900000000 ] - [ 0.0010813500000000, -0.0016666500000000, -0.0019426700000000 ] - [ 0.0048598000000000, 0.0033793700000000, 0.0065564600000000 ] - [ -0.0009904300000000, -0.0000091600000000, -0.0011680600000000 ] - [ 0.0000753900000000, 0.0001969700000000, 0.0006799400000000 ] - [ -0.0004447600000000, 0.0014065800000000, 0.0010183200000000 ] - [ 0.0005857000000000, 0.0000872200000000, 0.0011639800000000 ] - [ -0.0105463800000000, 0.0020459700000000, 0.0012933100000000 ] - [ 0.0011664100000000, 0.0000660700000000, -0.0001345800000000 ] - [ -0.0001028100000000, 0.0007419700000000, -0.0037958100000000 ] - [ 0.0008400100000000, -0.0001390200000000, 0.0005549600000000 ] - [ -0.2047652400000000, -0.1446938200000000, -0.1344179100000000 ] - [ 0.0029190900000000, 0.0009743700000000, 0.0010031800000000 ] - [ -0.0006723900000000, 0.0009198800000000, -0.0022319600000000 ] - [ 0.0011165000000000, -0.0002094900000000, 0.0004567900000000 ] - [ -0.0008705000000000, -0.0011154900000000, -0.0010468200000000 ] - [ 0.0013422500000000, -0.0004655800000000, 0.0006454200000000 ] - [ 0.0031066000000000, 0.0059385900000000, -0.0052752400000000 ] - [ 0.0010256600000000, -0.0001845400000000, 0.0005254300000000 ] - [ -0.0035779500000000, 0.0063506000000000, 0.0041757500000000 ] - [ 0.0007177200000000, 0.0004897800000000, 0.0003041800000000 ] - [ -0.0017713300000000, 0.0016297400000000, -0.0024149800000000 ] - [ 0.0025973400000000, -0.0009615800000000, 0.0016532200000000 ] - [ -0.0021299900000000, -0.0006362500000000, -0.0030624500000000 ] - [ 0.0014730100000000, 0.0009472800000000, 0.0015607300000000 ] - [ -0.0027617400000000, 0.0023671100000000, -0.0018392500000000 ] - [ 0.0010115100000000, -0.0008535600000000, 0.0012243300000000 ] - [ 0.0022998900000000, -0.0013922000000000, -0.0018125500000000 ] - [ 0.0028283800000000, -0.0021491700000000, -0.0007164000000000 ] - [ 0.0064974100000000, 0.0001012700000000, -0.0000161600000000 ] - [ -0.0006986000000000, -0.0002408700000000, -0.0006774200000000 ] - [ 0.0018572600000000, -0.0004779000000000, -0.0005516600000000 ] - [ -0.0004187000000000, 0.0001824000000000, -0.0006879700000000 ] - [ 0.0009372900000000, 0.0008780800000000, 0.0005414500000000 ] - [ -0.0018891900000000, -0.0003918400000000, 0.0004113600000000 ] - [ 0.0000768500000000, 0.0001956100000000, 0.0007285500000000 ] - [ -0.0014144400000000, 0.0005213600000000, -0.0007881300000000 ] - [ 0.1121132700000000, 0.0977724600000000, 0.0818098900000000 ] - [ -0.0038366900000000, -0.0007894100000000, -0.0019330900000000 ] - [ -0.0006243000000000, 0.0024048900000000, 0.0005020800000000 ] - [ -0.0018258700000000, 0.0014191300000000, 0.0008779000000000 ] - [ -0.0013287100000000, 0.0021908700000000, -0.0089042000000000 ] - [ -0.0001942700000000, 0.0010591400000000, -0.0013803600000000 ] - [ -0.0077598000000000, 0.0053942500000000, 0.0020284900000000 ] - [ -0.0207572100000000, -0.0105208200000000, -0.0032107800000000 ] - [ -0.0001426300000000, -0.0004546100000000, 0.0024733400000000 ] - [ -0.0007727800000000, -0.0032060900000000, -0.0009369900000000 ] - [ -0.0017480100000000, -0.0002827500000000, 0.0094351400000000 ] - [ -0.0039260200000000, -0.0000003900000000, -0.0002759400000000 ] - [ 0.0003798100000000, -0.0058905000000000, 0.0014191400000000 ] - [ -0.0026416700000000, 0.0001753500000000, -0.0004129000000000 ] - [ 0.0026291100000000, -0.0001761400000000, 0.0032829300000000 ] - [ -0.0030128200000000, 0.0008990900000000, -0.0029320800000000 ] - [ 0.0447614700000000, 0.0132392700000000, 0.0192437100000000 ] - [ -0.0041988800000000, 0.0008725200000000, 0.0003565300000000 ] - [ 0.0027742000000000, -0.0040275000000000, 0.0055415900000000 ] - [ -0.0026588000000000, -0.0000968100000000, -0.0003951400000000 ] - [ 0.0049855000000000, 0.0019487800000000, 0.0006881100000000 ] - [ -0.0025904200000000, 0.0001562300000000, -0.0006742000000000 ] - [ 0.0014393500000000, 0.0005273600000000, 0.0004232100000000 ] - [ -0.0025268100000000, -0.0015036200000000, -0.0040950500000000 ]- atom: 39 displacement: [ -0.0099999908936393, 0.0000000000000000, 0.0000134954485574 ] forces: - [ 0.0093521800000000, -0.0081230400000000, -0.0031603100000000 ] - [ -0.0014696300000000, 0.0007539300000000, -0.0003196300000000 ] - [ -0.0006380200000000, 0.0008113600000000, 0.0010118100000000 ] - [ -0.0011594100000000, -0.0013604600000000, -0.0012732600000000 ] - [ -0.0017433700000000, 0.0021575100000000, -0.0006818800000000 ] - [ -0.0026335600000000, -0.0044274000000000, 0.0017797600000000 ] - [ -0.0006383700000000, -0.0007385100000000, -0.0019976100000000 ] - [ 0.0002384100000000, -0.0001178500000000, -0.0005389000000000 ] - [ -0.0004026900000000, -0.0000473900000000, -0.0005036300000000 ] - [ -0.0008605100000000, 0.0003018200000000, -0.0001091700000000 ] - [ 0.0014956200000000, 0.0012238200000000, -0.0013822000000000 ] - [ 0.0000034600000000, 0.0018787900000000, -0.0009782900000000 ] - [ -0.0543993100000000, -0.0225825700000000, -0.0183717500000000 ] - [ -0.0069157800000000, 0.0021575500000000, 0.0012006200000000 ] - [ -0.0003312300000000, -0.0018029200000000, 0.0013856600000000 ] - [ -0.0046808700000000, -0.0011253300000000, -0.0006640400000000 ] - [ 0.0018655500000000, 0.0008940800000000, -0.0026731400000000 ] - [ 0.0000684500000000, -0.0005923600000000, -0.0006556200000000 ] - [ -0.0000824400000000, 0.0002030300000000, -0.0008272700000000 ] - [ -0.0013734400000000, -0.0011077500000000, 0.0001609700000000 ] - [ -0.0154130500000000, 0.0075901700000000, 0.0061972900000000 ] - [ -0.0074264500000000, 0.0027480200000000, 0.0023660000000000 ] - [ 0.0013634700000000, 0.0007394400000000, 0.0000268100000000 ] - [ 0.0003030200000000, 0.0003475500000000, -0.0010112100000000 ] - [ -0.0003260700000000, 0.0006042900000000, -0.0003613200000000 ] - [ -0.0013526900000000, -0.0000236600000000, -0.0009510200000000 ] - [ -0.0024268400000000, 0.0043433200000000, -0.0093947500000000 ] - [ 0.0000060500000000, -0.0000599800000000, 0.0008247600000000 ] - [ -0.0000576800000000, 0.0017214500000000, 0.0030698900000000 ] - [ -0.0038095500000000, -0.0033111000000000, -0.0054029800000000 ] - [ -0.0000321000000000, 0.0000465300000000, 0.0000637700000000 ] - [ -0.0011006500000000, -0.0001628000000000, -0.0017823100000000 ] - [ 0.0007045500000000, -0.0013057000000000, -0.0003283300000000 ] - [ -0.0003407800000000, 0.0000237400000000, -0.0004723900000000 ] - [ 0.0101886800000000, -0.0020447100000000, -0.0022268900000000 ] - [ -0.0014251300000000, 0.0000448200000000, -0.0005594200000000 ] - [ -0.0001538400000000, -0.0008523400000000, 0.0031085500000000 ] - [ -0.0010985400000000, 0.0000281400000000, -0.0012544400000000 ] - [ 0.2069577500000000, 0.1429769900000000, 0.1332952700000000 ] - [ -0.0022425100000000, -0.0012627800000000, -0.0015133400000000 ] - [ 0.0004767400000000, -0.0021114900000000, 0.0023318000000000 ] - [ -0.0013332400000000, -0.0009657100000000, -0.0003773700000000 ] - [ 0.0010937600000000, -0.0000616600000000, 0.0009574900000000 ] - [ -0.0011401200000000, -0.0007141400000000, -0.0007298900000000 ] - [ -0.0028789000000000, -0.0061382300000000, 0.0060288900000000 ] - [ -0.0007795100000000, 0.0000714500000000, 0.0001687700000000 ] - [ 0.0034258700000000, -0.0052165100000000, -0.0041456800000000 ] - [ -0.0009330000000000, 0.0006870500000000, -0.0002269300000000 ] - [ 0.0024789700000000, -0.0013588800000000, 0.0019199100000000 ] - [ -0.0019193100000000, 0.0012498100000000, -0.0021594400000000 ] - [ 0.0014679900000000, 0.0009340900000000, 0.0035959600000000 ] - [ -0.0021703800000000, -0.0006702800000000, -0.0010635300000000 ] - [ 0.0020978400000000, -0.0026812500000000, 0.0023702000000000 ] - [ -0.0017100700000000, 0.0005783700000000, -0.0007310500000000 ] - [ -0.0000914700000000, -0.0021213700000000, -0.0002350000000000 ] - [ -0.0006555200000000, -0.0013706400000000, -0.0013412600000000 ] - [ -0.0051284400000000, -0.0004951300000000, -0.0006575300000000 ] - [ 0.0018576800000000, -0.0000123400000000, 0.0002016800000000 ] - [ -0.0007155500000000, 0.0007560300000000, 0.0000880900000000 ] - [ 0.0015738800000000, 0.0000714800000000, 0.0002090400000000 ] - [ -0.0021167300000000, -0.0011372400000000, -0.0000716900000000 ] - [ 0.0007400600000000, 0.0001370600000000, 0.0000685400000000 ] - [ -0.0012385300000000, 0.0000601000000000, -0.0002524400000000 ] - [ 0.0002716300000000, -0.0002641600000000, 0.0012658900000000 ] - [ -0.1103979900000000, -0.0959305800000000, -0.0815051000000000 ] - [ 0.0057071700000000, 0.0000612200000000, 0.0001231200000000 ] - [ 0.0014227100000000, 0.0002960400000000, 0.0019332900000000 ] - [ 0.0025837500000000, 0.0012772900000000, 0.0015559800000000 ] - [ 0.0005714300000000, 0.0005003500000000, 0.0065078900000000 ] - [ -0.0005378700000000, 0.0016531100000000, -0.0010202300000000 ] - [ 0.0070443700000000, -0.0081431300000000, -0.0044941800000000 ] - [ 0.0199784900000000, 0.0077817700000000, 0.0007954200000000 ] - [ 0.0009070700000000, -0.0022397400000000, -0.0000255700000000 ] - [ 0.0015280300000000, 0.0005198200000000, 0.0033798700000000 ] - [ -0.0001132700000000, 0.0010135200000000, -0.0076848300000000 ] - [ 0.0021037600000000, 0.0007297800000000, 0.0020944000000000 ] - [ -0.0022466900000000, 0.0052010200000000, 0.0003865300000000 ] - [ 0.0008102000000000, -0.0009048500000000, 0.0022380100000000 ] - [ -0.0008017700000000, 0.0009170900000000, -0.0050981200000000 ] - [ 0.0048776900000000, -0.0001735300000000, 0.0011251800000000 ] - [ -0.0478454800000000, -0.0151464300000000, -0.0225954600000000 ] - [ 0.0033366400000000, -0.0016293500000000, -0.0021322900000000 ] - [ -0.0018406300000000, 0.0032933600000000, -0.0038065400000000 ] - [ 0.0035463400000000, -0.0006715300000000, 0.0022002800000000 ] - [ -0.0041442100000000, -0.0012724400000000, 0.0011647400000000 ] - [ 0.0034722800000000, 0.0006100500000000, 0.0024734300000000 ] - [ -0.0023354700000000, 0.0002291400000000, -0.0022299400000000 ] - [ 0.0016871600000000, 0.0022539400000000, 0.0023035800000000 ]- atom: 39 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0166561200000000, 0.0374528400000000, 0.0087012600000000 ] - [ 0.0007492700000000, 0.0006180000000000, 0.0001108900000000 ] - [ -0.0005436600000000, -0.0001141200000000, 0.0000718400000000 ] - [ 0.0008568000000000, 0.0006673800000000, 0.0010220900000000 ] - [ 0.0004457700000000, -0.0005554700000000, 0.0000049600000000 ] - [ 0.0026406100000000, 0.0003785000000000, 0.0000830900000000 ] - [ 0.0006389700000000, -0.0002416200000000, 0.0003848400000000 ] - [ 0.0006515100000000, -0.0001180200000000, 0.0009855600000000 ] - [ 0.0004428600000000, 0.0025246100000000, 0.0003984600000000 ] - [ 0.0004147600000000, 0.0000592200000000, 0.0003949400000000 ] - [ 0.0019706800000000, 0.0033264100000000, -0.0007828800000000 ] - [ 0.0014301600000000, 0.0019154500000000, -0.0010310300000000 ] - [ 0.0150115500000000, 0.0012718100000000, 0.0055489700000000 ] - [ 0.0006103700000000, 0.0016310400000000, 0.0010222200000000 ] - [ -0.0015310400000000, -0.0017444700000000, 0.0012405200000000 ] - [ 0.0003694100000000, -0.0019024300000000, 0.0014911100000000 ] - [ -0.0019878900000000, 0.0012326700000000, -0.0038893800000000 ] - [ 0.0019785400000000, -0.0012630300000000, -0.0006959500000000 ] - [ -0.0017266000000000, -0.0012199000000000, 0.0011666200000000 ] - [ -0.0008615700000000, -0.0006797100000000, 0.0010869300000000 ] - [ 0.0018100100000000, -0.0031238200000000, -0.0017747800000000 ] - [ 0.0016222800000000, -0.0004103900000000, -0.0001458400000000 ] - [ 0.0011537600000000, 0.0016448500000000, -0.0011068600000000 ] - [ 0.0021026400000000, 0.0016479000000000, -0.0006619300000000 ] - [ -0.0010562300000000, 0.0043166100000000, -0.0005040200000000 ] - [ 0.0000692100000000, 0.0001459800000000, -0.0002187200000000 ] - [ 0.0007121200000000, -0.0034293400000000, 0.0025464200000000 ] - [ 0.0008256700000000, -0.0000909200000000, 0.0008618600000000 ] - [ 0.0004804600000000, -0.0005379500000000, -0.0002794400000000 ] - [ 0.0022082300000000, 0.0011362300000000, 0.0027543200000000 ] - [ -0.0007552600000000, 0.0001858600000000, -0.0009994500000000 ] - [ -0.0000289000000000, 0.0000846400000000, 0.0003565300000000 ] - [ -0.0006033600000000, 0.0028305400000000, 0.0022076900000000 ] - [ 0.0003701700000000, 0.0001629300000000, 0.0007992500000000 ] - [ 0.0026064500000000, -0.0044451200000000, 0.0114646100000000 ] - [ 0.0003830700000000, 0.0000074600000000, -0.0000740800000000 ] - [ 0.0002709800000000, -0.0009133100000000, -0.0030907500000000 ] - [ 0.0003243600000000, -0.0000967300000000, -0.0000159700000000 ] - [ -0.1466001700000000, -0.2520479600000000, -0.1763875000000000 ] - [ 0.0014631800000000, 0.0002828900000000, 0.0003279200000000 ] - [ -0.0007135600000000, 0.0017358600000000, -0.0020710400000000 ] - [ 0.0004757000000000, -0.0001469400000000, 0.0001894300000000 ] - [ -0.0010420900000000, -0.0013850800000000, -0.0000830900000000 ] - [ 0.0007574900000000, -0.0007050900000000, 0.0002550500000000 ] - [ 0.0052839800000000, 0.0065060200000000, -0.0057667900000000 ] - [ 0.0004117100000000, -0.0000694100000000, 0.0004766400000000 ] - [ -0.0000770400000000, 0.0110887300000000, 0.0099458100000000 ] - [ 0.0002752700000000, 0.0004880500000000, 0.0002305900000000 ] - [ -0.0011488200000000, 0.0012391300000000, -0.0012879100000000 ] - [ 0.0014486500000000, -0.0003684000000000, 0.0006375100000000 ] - [ -0.0011320100000000, -0.0008815500000000, -0.0029387000000000 ] - [ 0.0004661800000000, 0.0004873300000000, 0.0008542400000000 ] - [ -0.0028759100000000, 0.0048756600000000, -0.0030181700000000 ] - [ 0.0003715700000000, -0.0004418400000000, 0.0007470700000000 ] - [ 0.0025902200000000, -0.0015957300000000, -0.0019045300000000 ] - [ 0.0011664900000000, -0.0015739800000000, -0.0008782500000000 ] - [ 0.0019423500000000, 0.0025454700000000, 0.0009030000000000 ] - [ -0.0001428500000000, -0.0000212800000000, -0.0003701400000000 ] - [ 0.0015543400000000, -0.0015505200000000, -0.0016894800000000 ] - [ 0.0000421700000000, 0.0000376600000000, -0.0004877500000000 ] - [ 0.0024673500000000, -0.0021381300000000, 0.0016540100000000 ] - [ -0.0013169900000000, -0.0003893000000000, 0.0003242500000000 ] - [ -0.0001719000000000, 0.0006400600000000, 0.0000594100000000 ] - [ -0.0010750200000000, 0.0004918400000000, -0.0001350800000000 ] - [ 0.1005980900000000, 0.2067445000000000, 0.1352399300000000 ] - [ -0.0008608500000000, -0.0005931900000000, -0.0015368700000000 ] - [ 0.0031249100000000, -0.0037092100000000, 0.0007846700000000 ] - [ -0.0013943500000000, 0.0011599800000000, 0.0008061600000000 ] - [ -0.0011289600000000, 0.0019616400000000, -0.0034173700000000 ] - [ -0.0008629300000000, 0.0007779200000000, -0.0024826000000000 ] - [ -0.0017902200000000, 0.0002236900000000, -0.0005891800000000 ] - [ -0.0089271800000000, -0.0038291000000000, -0.0025936700000000 ] - [ 0.0003676800000000, -0.0017515300000000, 0.0014460400000000 ] - [ -0.0014587200000000, -0.0026895500000000, -0.0004787500000000 ] - [ -0.0033359000000000, -0.0010368800000000, 0.0102344500000000 ] - [ -0.0018748300000000, -0.0001214900000000, 0.0004020400000000 ] - [ -0.0001267900000000, -0.0116374400000000, 0.0002217400000000 ] - [ -0.0016834600000000, -0.0001029100000000, 0.0001909000000000 ] - [ 0.0023508600000000, 0.0001072200000000, 0.0011065900000000 ] - [ -0.0008560300000000, 0.0007705000000000, -0.0018005000000000 ] - [ 0.0101090800000000, 0.0067876400000000, 0.0049448700000000 ] - [ -0.0018600800000000, 0.0006825600000000, -0.0003765300000000 ] - [ -0.0051481500000000, -0.0079349100000000, 0.0102066600000000 ] - [ -0.0010341300000000, -0.0007995900000000, 0.0005210900000000 ] - [ 0.0029950800000000, 0.0066427100000000, 0.0012997400000000 ] - [ -0.0011297000000000, 0.0006797800000000, -0.0000311100000000 ] - [ 0.0008321800000000, -0.0009584700000000, -0.0006325800000000 ] - [ -0.0020381800000000, -0.0008319400000000, -0.0024860600000000 ]- atom: 39 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0160871700000000, -0.0353006100000000, -0.0085672300000000 ] - [ -0.0005404100000000, 0.0005602300000000, -0.0001934200000000 ] - [ 0.0003315100000000, 0.0001231800000000, 0.0002127900000000 ] - [ -0.0010644000000000, -0.0006550600000000, -0.0007320400000000 ] - [ -0.0002319200000000, 0.0005492200000000, -0.0002852100000000 ] - [ -0.0024153000000000, -0.0004103900000000, -0.0003473100000000 ] - [ -0.0004271600000000, 0.0002425200000000, -0.0006642100000000 ] - [ -0.0004396900000000, 0.0001163100000000, -0.0012714600000000 ] - [ -0.0006487700000000, -0.0025314900000000, -0.0000991100000000 ] - [ -0.0006292600000000, -0.0000621400000000, -0.0001146300000000 ] - [ 0.0002154500000000, 0.0001799300000000, -0.0012742800000000 ] - [ 0.0007734900000000, 0.0015945300000000, -0.0010240500000000 ] - [ -0.0173359100000000, 0.0020710600000000, -0.0035135000000000 ] - [ -0.0027992000000000, 0.0018717500000000, 0.0010302000000000 ] - [ -0.0006691800000000, -0.0017621100000000, 0.0008105200000000 ] - [ -0.0025698100000000, -0.0016061800000000, 0.0005670000000000 ] - [ 0.0044594800000000, -0.0031501600000000, 0.0025061000000000 ] - [ 0.0004829600000000, -0.0006659700000000, -0.0007201800000000 ] - [ -0.0007372200000000, -0.0007148700000000, 0.0002514000000000 ] - [ -0.0016061500000000, -0.0012551100000000, 0.0003292100000000 ] - [ -0.0042275100000000, 0.0050450800000000, 0.0031865500000000 ] - [ -0.0040959300000000, 0.0023408300000000, 0.0015634700000000 ] - [ 0.0013179800000000, 0.0002895800000000, -0.0003135000000000 ] - [ 0.0003576300000000, 0.0002825900000000, -0.0007539500000000 ] - [ 0.0000535900000000, -0.0043344200000000, -0.0005769600000000 ] - [ -0.0010952700000000, -0.0001835200000000, -0.0008845400000000 ] - [ 0.0003149400000000, 0.0034005600000000, -0.0014322200000000 ] - [ 0.0001965500000000, 0.0000542300000000, 0.0002351800000000 ] - [ 0.0005447900000000, 0.0005690600000000, 0.0013730000000000 ] - [ -0.0011997000000000, -0.0011117200000000, -0.0016650700000000 ] - [ -0.0002669400000000, -0.0001456700000000, -0.0000999100000000 ] - [ -0.0009976600000000, -0.0000455100000000, -0.0014610100000000 ] - [ 0.0008582000000000, -0.0027258700000000, -0.0015359200000000 ] - [ -0.0001177000000000, -0.0000507900000000, -0.0001029000000000 ] - [ -0.0028499900000000, 0.0044007300000000, -0.0121435500000000 ] - [ -0.0006360000000000, 0.0001039800000000, -0.0006203200000000 ] - [ -0.0005257400000000, 0.0007826700000000, 0.0023937200000000 ] - [ -0.0005787500000000, -0.0000148300000000, -0.0006762100000000 ] - [ 0.1415934400000000, 0.2447850900000000, 0.1682483100000000 ] - [ -0.0007771200000000, -0.0005635400000000, -0.0008300500000000 ] - [ 0.0004998700000000, -0.0029243100000000, 0.0021685800000000 ] - [ -0.0006848100000000, -0.0010342500000000, -0.0001073800000000 ] - [ 0.0012540200000000, 0.0002056500000000, -0.0000022100000000 ] - [ -0.0005497200000000, -0.0004737500000000, -0.0003383000000000 ] - [ -0.0050870500000000, -0.0066820300000000, 0.0064962900000000 ] - [ -0.0001574200000000, -0.0000409900000000, 0.0002142900000000 ] - [ -0.0001130900000000, -0.0099515700000000, -0.0099730900000000 ] - [ -0.0004855500000000, 0.0006931100000000, -0.0001479000000000 ] - [ 0.0018394100000000, -0.0009621600000000, 0.0007867800000000 ] - [ -0.0007655400000000, 0.0006510400000000, -0.0011416600000000 ] - [ 0.0004477900000000, 0.0011764000000000, 0.0034553900000000 ] - [ -0.0011506000000000, -0.0002021300000000, -0.0003504800000000 ] - [ 0.0021825300000000, -0.0051547600000000, 0.0035049600000000 ] - [ -0.0010595700000000, 0.0001603100000000, -0.0002447700000000 ] - [ -0.0003984900000000, -0.0019076500000000, -0.0001457600000000 ] - [ 0.0010448000000000, -0.0019309000000000, -0.0011730900000000 ] - [ -0.0007045800000000, -0.0028383400000000, -0.0014468200000000 ] - [ 0.0012966200000000, -0.0002356400000000, -0.0001056900000000 ] - [ -0.0004008100000000, 0.0018150300000000, 0.0012060200000000 ] - [ 0.0011113900000000, 0.0002191700000000, 0.0000115300000000 ] - [ -0.0036047000000000, 0.0018929400000000, -0.0011701600000000 ] - [ 0.0001617200000000, 0.0001366700000000, 0.0001476700000000 ] - [ -0.0009834100000000, -0.0003892400000000, 0.0004157200000000 ] - [ -0.0000771200000000, -0.0002394500000000, 0.0006096300000000 ] - [ -0.0931545000000000, -0.2010752600000000, -0.1293927800000000 ] - [ 0.0027008300000000, -0.0001305600000000, -0.0002762600000000 ] - [ -0.0023798000000000, 0.0063797300000000, 0.0016090900000000 ] - [ 0.0021561900000000, 0.0015363300000000, 0.0016320500000000 ] - [ 0.0003746100000000, 0.0007359000000000, 0.0009641700000000 ] - [ 0.0001131500000000, 0.0019207200000000, 0.0000543500000000 ] - [ 0.0010143300000000, -0.0028832400000000, -0.0018311200000000 ] - [ 0.0082440300000000, 0.0011707700000000, 0.0001558900000000 ] - [ 0.0003779100000000, -0.0009520800000000, 0.0009895600000000 ] - [ 0.0022262100000000, -0.0000085500000000, 0.0029175900000000 ] - [ 0.0015041900000000, 0.0017489300000000, -0.0084584600000000 ] - [ 0.0000239100000000, 0.0008480300000000, 0.0014148500000000 ] - [ -0.0017033900000000, 0.0109095200000000, 0.0016095100000000 ] - [ -0.0001607900000000, -0.0006248000000000, 0.0016226300000000 ] - [ -0.0005129700000000, 0.0006208400000000, -0.0029220700000000 ] - [ 0.0027005500000000, -0.0000455200000000, -0.0000140800000000 ] - [ -0.0112517500000000, -0.0074712100000000, -0.0069320900000000 ] - [ 0.0009893600000000, -0.0014496200000000, -0.0014200900000000 ] - [ 0.0059497200000000, 0.0071715300000000, -0.0083408700000000 ] - [ 0.0019074000000000, 0.0000430300000000, 0.0012732200000000 ] - [ -0.0021320300000000, -0.0059174700000000, 0.0005150900000000 ] - [ 0.0020020300000000, 0.0000773200000000, 0.0018272900000000 ] - [ -0.0016993800000000, 0.0017344700000000, -0.0011615400000000 ] - [ 0.0011643500000000, 0.0016048900000000, 0.0006897900000000 ]- atom: 39 displacement: [ -0.0037575653796767, 0.0000000000000000, 0.0092671841687459 ] forces: - [ 0.0048613100000000, -0.0005018800000000, -0.0108888900000000 ] - [ 0.0001563000000000, 0.0006345900000000, 0.0000634500000000 ] - [ -0.0009065800000000, 0.0002094300000000, 0.0007537200000000 ] - [ 0.0006343800000000, 0.0003107600000000, 0.0001991300000000 ] - [ -0.0000440100000000, 0.0005574100000000, -0.0005967200000000 ] - [ 0.0004135300000000, 0.0001559200000000, -0.0003800600000000 ] - [ 0.0006552100000000, 0.0004680000000000, 0.0013402300000000 ] - [ 0.0011760600000000, 0.0005107800000000, 0.0021290200000000 ] - [ 0.0008287100000000, -0.0001135900000000, -0.0004005000000000 ] - [ -0.0001741000000000, -0.0002354300000000, 0.0006078600000000 ] - [ 0.0028728600000000, 0.0027612100000000, -0.0007603100000000 ] - [ 0.0010588500000000, 0.0018707800000000, -0.0007302400000000 ] - [ -0.0031071800000000, -0.0000805300000000, -0.0081172900000000 ] - [ -0.0018391800000000, 0.0018602500000000, 0.0011274900000000 ] - [ -0.0027402700000000, -0.0015499000000000, 0.0029146400000000 ] - [ 0.0011242300000000, -0.0022162000000000, 0.0021294900000000 ] - [ 0.0042346600000000, -0.0046524700000000, -0.0012152500000000 ] - [ 0.0010738200000000, -0.0008920400000000, -0.0004081200000000 ] - [ -0.0018738200000000, -0.0016874300000000, 0.0021395000000000 ] - [ -0.0006418300000000, -0.0004393600000000, 0.0010634800000000 ] - [ -0.0042034000000000, 0.0010977800000000, -0.0008924600000000 ] - [ -0.0009073000000000, 0.0006636900000000, 0.0005933500000000 ] - [ 0.0004123800000000, 0.0006714800000000, -0.0001811500000000 ] - [ 0.0020760200000000, 0.0014262400000000, -0.0009483400000000 ] - [ -0.0007460000000000, 0.0007266900000000, -0.0026680200000000 ] - [ -0.0005505400000000, -0.0000755900000000, -0.0005950900000000 ] - [ 0.0042478000000000, -0.0026833100000000, 0.0058980600000000 ] - [ 0.0005815800000000, 0.0000583200000000, 0.0016217300000000 ] - [ -0.0000802700000000, 0.0002276000000000, 0.0007560900000000 ] - [ 0.0005841900000000, -0.0003728900000000, -0.0003932400000000 ] - [ -0.0006446600000000, -0.0003498500000000, 0.0007399300000000 ] - [ -0.0000714200000000, 0.0000024500000000, 0.0000416200000000 ] - [ -0.0005585300000000, 0.0019093100000000, 0.0029778100000000 ] - [ 0.0003559400000000, 0.0000664800000000, 0.0006762300000000 ] - [ 0.0120832900000000, 0.0178689900000000, 0.0268403300000000 ] - [ -0.0001073100000000, 0.0000044700000000, 0.0002288900000000 ] - [ -0.0024839600000000, -0.0015060200000000, 0.0025959500000000 ] - [ 0.0003717000000000, -0.0001140900000000, -0.0005746300000000 ] - [ -0.0476543200000000, -0.1065543000000000, -0.1402821000000000 ] - [ 0.0005373200000000, -0.0000255400000000, -0.0000181000000000 ] - [ -0.0008765900000000, -0.0008850200000000, -0.0003436900000000 ] - [ 0.0002958000000000, -0.0005867800000000, 0.0001097400000000 ] - [ -0.0016756600000000, 0.0001791200000000, 0.0024710400000000 ] - [ 0.0007332200000000, -0.0005353900000000, 0.0000930200000000 ] - [ 0.0002676700000000, 0.0000998400000000, -0.0025983900000000 ] - [ 0.0003107300000000, -0.0000323800000000, 0.0002619300000000 ] - [ 0.0016592500000000, 0.0099813900000000, 0.0074261400000000 ] - [ 0.0000625900000000, 0.0005060100000000, 0.0002314600000000 ] - [ -0.0008657200000000, 0.0005420600000000, 0.0010192400000000 ] - [ 0.0012570400000000, -0.0002654200000000, 0.0002029400000000 ] - [ -0.0027572100000000, -0.0025322600000000, -0.0001568200000000 ] - [ 0.0001863400000000, 0.0003947300000000, 0.0006138300000000 ] - [ -0.0013749100000000, 0.0019192800000000, -0.0006918500000000 ] - [ 0.0000508300000000, -0.0003310000000000, 0.0005248300000000 ] - [ -0.0000965100000000, -0.0020530800000000, -0.0013553300000000 ] - [ 0.0024076300000000, -0.0017920100000000, -0.0014077200000000 ] - [ -0.0005622200000000, 0.0004282700000000, 0.0027973200000000 ] - [ 0.0002447600000000, -0.0000708800000000, -0.0000849600000000 ] - [ 0.0011251300000000, -0.0018363900000000, -0.0009120900000000 ] - [ 0.0003354000000000, 0.0001645200000000, -0.0005709400000000 ] - [ -0.0006607700000000, 0.0000534800000000, 0.0015442000000000 ] - [ -0.0006928200000000, -0.0002069700000000, 0.0001625800000000 ] - [ 0.0002827000000000, 0.0002877100000000, -0.0008619000000000 ] - [ -0.0012647500000000, 0.0002129400000000, 0.0001129300000000 ] - [ 0.0330681000000000, 0.0840721600000000, 0.1199204200000000 ] - [ 0.0010800700000000, -0.0005677500000000, -0.0014867600000000 ] - [ -0.0020777300000000, 0.0028264500000000, 0.0050301800000000 ] - [ 0.0011317900000000, 0.0018088700000000, 0.0009326300000000 ] - [ -0.0013039600000000, 0.0021766200000000, -0.0067938400000000 ] - [ -0.0008658200000000, -0.0003981000000000, -0.0040215700000000 ] - [ 0.0010535500000000, -0.0027813500000000, -0.0014653600000000 ] - [ -0.0005216400000000, -0.0008237400000000, -0.0014889300000000 ] - [ 0.0011063100000000, -0.0013919100000000, -0.0007409400000000 ] - [ -0.0016691500000000, -0.0016713600000000, 0.0004710900000000 ] - [ 0.0012816300000000, 0.0030645900000000, 0.0042824500000000 ] - [ -0.0019582500000000, 0.0002487400000000, 0.0007951000000000 ] - [ -0.0014304500000000, -0.0074795300000000, -0.0012930800000000 ] - [ -0.0012926700000000, -0.0001960600000000, 0.0003434100000000 ] - [ 0.0042620500000000, -0.0007942700000000, -0.0064546000000000 ] - [ -0.0013490500000000, 0.0003554900000000, -0.0010535000000000 ] - [ -0.0010219400000000, 0.0001305900000000, 0.0046016600000000 ] - [ -0.0004169900000000, 0.0000236300000000, -0.0011409900000000 ] - [ 0.0014607400000000, -0.0001324900000000, 0.0036207300000000 ] - [ -0.0002132700000000, -0.0005242800000000, 0.0013810300000000 ] - [ 0.0017182000000000, 0.0082438400000000, -0.0070114700000000 ] - [ -0.0005882700000000, 0.0002419500000000, -0.0003155000000000 ] - [ 0.0012871400000000, -0.0002746600000000, -0.0027707200000000 ] - [ -0.0021377800000000, 0.0001885600000000, -0.0013164800000000 ]- atom: 39 displacement: [ 0.0037575653796767, 0.0000000000000000, -0.0092671841687459 ] forces: - [ -0.0047115000000000, 0.0015310300000000, 0.0107233800000000 ] - [ 0.0000525500000000, 0.0005434200000000, -0.0001491200000000 ] - [ 0.0006995800000000, -0.0002065000000000, -0.0004674500000000 ] - [ -0.0008465000000000, -0.0003095700000000, 0.0000864300000000 ] - [ 0.0002559200000000, -0.0005554300000000, 0.0003127200000000 ] - [ -0.0002209400000000, -0.0001651400000000, 0.0001024800000000 ] - [ -0.0004488400000000, -0.0004717700000000, -0.0016292800000000 ] - [ -0.0009537000000000, -0.0005137000000000, -0.0024030800000000 ] - [ -0.0010436300000000, 0.0001049800000000, 0.0006771400000000 ] - [ -0.0000381200000000, 0.0002352800000000, -0.0003288600000000 ] - [ -0.0006807100000000, 0.0007375100000000, -0.0012954700000000 ] - [ 0.0011446600000000, 0.0016371000000000, -0.0013250500000000 ] - [ 0.0007012500000000, 0.0034960800000000, 0.0101001500000000 ] - [ -0.0003643800000000, 0.0016444000000000, 0.0009250100000000 ] - [ 0.0005500000000000, -0.0019557700000000, -0.0008548300000000 ] - [ -0.0033395100000000, -0.0012883700000000, -0.0000799500000000 ] - [ -0.0017560900000000, 0.0027109500000000, -0.0002128000000000 ] - [ 0.0013878100000000, -0.0010366900000000, -0.0010084600000000 ] - [ -0.0005885800000000, -0.0002386600000000, -0.0007301800000000 ] - [ -0.0018178000000000, -0.0014880500000000, 0.0003503500000000 ] - [ 0.0017274100000000, 0.0008280600000000, 0.0022953700000000 ] - [ -0.0015835300000000, 0.0012767100000000, 0.0008312000000000 ] - [ 0.0020538600000000, 0.0012581000000000, -0.0012307600000000 ] - [ 0.0003836800000000, 0.0005010200000000, -0.0004663500000000 ] - [ -0.0002803400000000, -0.0007768300000000, 0.0015668900000000 ] - [ -0.0004743000000000, 0.0000367700000000, -0.0005089600000000 ] - [ -0.0032596000000000, 0.0026772700000000, -0.0048185500000000 ] - [ 0.0004424300000000, -0.0000951400000000, -0.0005165300000000 ] - [ 0.0011020500000000, -0.0001910100000000, 0.0003352000000000 ] - [ 0.0004216500000000, 0.0003963300000000, 0.0014630500000000 ] - [ -0.0003756600000000, 0.0003845900000000, -0.0018365000000000 ] - [ -0.0009545700000000, 0.0000357300000000, -0.0011465600000000 ] - [ 0.0008141400000000, -0.0018129900000000, -0.0022973900000000 ] - [ -0.0001046800000000, 0.0000423500000000, 0.0000149500000000 ] - [ -0.0121186900000000, -0.0174024500000000, -0.0269339900000000 ] - [ -0.0001474100000000, 0.0001041600000000, -0.0009257800000000 ] - [ 0.0022483600000000, 0.0014206700000000, -0.0032879100000000 ] - [ -0.0006273700000000, 0.0000064400000000, -0.0001191500000000 ] - [ 0.0460886000000000, 0.1044666700000000, 0.1393341200000000 ] - [ 0.0001439900000000, -0.0002576100000000, -0.0004847600000000 ] - [ 0.0006681400000000, -0.0002991700000000, 0.0004248200000000 ] - [ -0.0005119200000000, -0.0005932400000000, -0.0000285900000000 ] - [ 0.0018872400000000, -0.0013530800000000, -0.0025508000000000 ] - [ -0.0005259600000000, -0.0006431100000000, -0.0001801400000000 ] - [ -0.0000178100000000, -0.0002178500000000, 0.0032945700000000 ] - [ -0.0000616800000000, -0.0000773600000000, 0.0004323200000000 ] - [ -0.0018743800000000, -0.0089053500000000, -0.0074469400000000 ] - [ -0.0002742200000000, 0.0006703500000000, -0.0001489500000000 ] - [ 0.0015495600000000, -0.0002564500000000, -0.0015226400000000 ] - [ -0.0005793600000000, 0.0005516900000000, -0.0007113100000000 ] - [ 0.0020629900000000, 0.0028007400000000, 0.0006629100000000 ] - [ -0.0008768500000000, -0.0001135500000000, -0.0001161900000000 ] - [ 0.0007013000000000, -0.0022249300000000, 0.0012130000000000 ] - [ -0.0007383200000000, 0.0000495000000000, -0.0000247300000000 ] - [ 0.0022951600000000, -0.0014549000000000, -0.0007015900000000 ] - [ -0.0002121700000000, -0.0017175500000000, -0.0006505800000000 ] - [ 0.0020078000000000, -0.0008442200000000, -0.0034642100000000 ] - [ 0.0009102000000000, -0.0001851800000000, -0.0003915600000000 ] - [ 0.0000250900000000, 0.0020836100000000, 0.0004482400000000 ] - [ 0.0008200400000000, 0.0000906900000000, 0.0000958000000000 ] - [ -0.0005053800000000, -0.0003029000000000, -0.0010803800000000 ] - [ -0.0004581300000000, -0.0000460100000000, 0.0003042300000000 ] - [ -0.0014347700000000, -0.0000325500000000, 0.0013409700000000 ] - [ 0.0001110200000000, 0.0000409700000000, 0.0003646400000000 ] - [ -0.0294747800000000, -0.0829983300000000, -0.1214688800000000 ] - [ 0.0007711300000000, -0.0001571700000000, -0.0003250500000000 ] - [ 0.0028381100000000, -0.0001259800000000, -0.0025864300000000 ] - [ -0.0003729300000000, 0.0008861200000000, 0.0015053600000000 ] - [ 0.0005585000000000, 0.0005163800000000, 0.0043750000000000 ] - [ 0.0000939900000000, 0.0030913600000000, 0.0015710700000000 ] - [ -0.0018125900000000, 0.0000948800000000, -0.0009613700000000 ] - [ -0.0001323100000000, -0.0018365400000000, -0.0009364800000000 ] - [ -0.0003542000000000, -0.0013005400000000, 0.0031700100000000 ] - [ 0.0024341600000000, -0.0010220900000000, 0.0019677900000000 ] - [ -0.0031278800000000, -0.0023289300000000, -0.0024555100000000 ] - [ 0.0001229100000000, 0.0004793200000000, 0.0010224900000000 ] - [ -0.0004172800000000, 0.0067927400000000, 0.0031071100000000 ] - [ -0.0005536100000000, -0.0005316100000000, 0.0014738600000000 ] - [ -0.0024215300000000, 0.0015152500000000, 0.0046367000000000 ] - [ 0.0032074400000000, 0.0003692000000000, -0.0007583800000000 ] - [ 0.0003934400000000, -0.0008272900000000, -0.0062409000000000 ] - [ -0.0004513400000000, -0.0007905900000000, -0.0006677700000000 ] - [ -0.0005649900000000, -0.0006109000000000, -0.0018978600000000 ] - [ 0.0010888100000000, -0.0002364300000000, 0.0004114000000000 ] - [ -0.0008547900000000, -0.0074433800000000, 0.0087945800000000 ] - [ 0.0014694000000000, 0.0005201100000000, 0.0021168100000000 ] - [ -0.0021558700000000, 0.0010366200000000, 0.0009836300000000 ] - [ 0.0012671300000000, 0.0005776700000000, -0.0004607800000000 ]- atom: 57 displacement: [ 0.0099999908936393, 0.0000000000000000, -0.0000134954485574 ] forces: - [ 0.0022662100000000, 0.0025259500000000, 0.0006219100000000 ] - [ -0.0005827700000000, 0.0005405700000000, -0.0003002700000000 ] - [ 0.0043736600000000, 0.0009213700000000, 0.0000311000000000 ] - [ -0.0015160500000000, -0.0004536600000000, -0.0004146300000000 ] - [ -0.0005487500000000, 0.0001965600000000, -0.0002297600000000 ] - [ 0.0011258900000000, -0.0005961200000000, -0.0002638700000000 ] - [ -0.0007345600000000, 0.0000043500000000, -0.0010740400000000 ] - [ 0.0002366000000000, -0.0002363800000000, 0.0008634300000000 ] - [ 0.0003226900000000, -0.0001089900000000, 0.0002623900000000 ] - [ -0.0006041500000000, 0.0002127000000000, -0.0003787200000000 ] - [ -0.0016287700000000, 0.0003213000000000, -0.0015620700000000 ] - [ -0.0015963600000000, 0.0035900200000000, -0.0003928100000000 ] - [ 0.0049878300000000, 0.0016875900000000, 0.0011343100000000 ] - [ -0.0027481000000000, 0.0016878900000000, 0.0008965900000000 ] - [ 0.0002476800000000, -0.0018496800000000, 0.0014801600000000 ] - [ -0.0028979000000000, -0.0015169500000000, 0.0005668700000000 ] - [ 0.0024288000000000, -0.0017610400000000, -0.0002196800000000 ] - [ 0.0006381300000000, -0.0007362800000000, -0.0009045900000000 ] - [ -0.0011923600000000, -0.0008300700000000, 0.0001166900000000 ] - [ -0.0016014900000000, -0.0013060300000000, 0.0012234800000000 ] - [ -0.0025158000000000, 0.0016700300000000, 0.0013426700000000 ] - [ -0.0015264100000000, -0.0012997700000000, -0.0013986100000000 ] - [ 0.0030228200000000, 0.0041785800000000, -0.0003026000000000 ] - [ -0.0000219400000000, 0.0003429200000000, -0.0005675300000000 ] - [ 0.0022216200000000, 0.0004040000000000, -0.0003790500000000 ] - [ -0.0010112900000000, -0.0000593200000000, -0.0009894600000000 ] - [ -0.0005763100000000, 0.0009099300000000, -0.0008544400000000 ] - [ -0.0001372800000000, -0.0009332000000000, 0.0016839900000000 ] - [ 0.0003448800000000, 0.0001479900000000, 0.0006560800000000 ] - [ 0.0009972200000000, -0.0003592200000000, -0.0002187200000000 ] - [ 0.0000497800000000, 0.0008767800000000, 0.0026764100000000 ] - [ -0.0012296400000000, 0.0001146100000000, -0.0015227800000000 ] - [ 0.0007782600000000, -0.0018836000000000, -0.0021737700000000 ] - [ -0.0004763800000000, 0.0002848700000000, 0.0007732500000000 ] - [ 0.0011634400000000, 0.0007162200000000, 0.0024380800000000 ] - [ -0.0006187600000000, 0.0000634600000000, -0.0009315400000000 ] - [ 0.0024143900000000, -0.0006342500000000, -0.0001349800000000 ] - [ -0.0007342000000000, -0.0000382200000000, -0.0004463800000000 ] - [ 0.0060302200000000, 0.0012494200000000, 0.0008102100000000 ] - [ -0.0009370300000000, -0.0008596300000000, -0.0011281400000000 ] - [ 0.0000765900000000, -0.0009345000000000, 0.0006419900000000 ] - [ -0.0003134400000000, -0.0001813100000000, -0.0006216800000000 ] - [ 0.0016483500000000, -0.0011181300000000, 0.0010074200000000 ] - [ -0.0006221100000000, -0.0006121900000000, -0.0002730800000000 ] - [ -0.0008242400000000, -0.0006203900000000, 0.0022155000000000 ] - [ -0.0005050300000000, 0.0004964400000000, -0.0014533400000000 ] - [ 0.0016519400000000, -0.0013125300000000, -0.0002929500000000 ] - [ -0.0015061600000000, 0.0010308600000000, 0.0003121500000000 ] - [ 0.0016285500000000, -0.0008358100000000, 0.0008611900000000 ] - [ -0.0006526000000000, 0.0006733500000000, -0.0009141700000000 ] - [ 0.0003129900000000, 0.0005433900000000, 0.0014425000000000 ] - [ -0.0011851100000000, -0.0003559800000000, -0.0008331000000000 ] - [ 0.0011772500000000, -0.0031665600000000, 0.0007814700000000 ] - [ -0.0016580700000000, 0.0005987600000000, -0.0004078600000000 ] - [ 0.0004110800000000, -0.0018013300000000, -0.0009019500000000 ] - [ 0.0016202600000000, -0.0012113100000000, -0.0015410700000000 ] - [ -0.0255999400000000, 0.0040827700000000, 0.0043645100000000 ] - [ 0.0014028100000000, -0.0001475700000000, -0.0001369400000000 ] - [ 0.0000885300000000, -0.0001675000000000, -0.0009293100000000 ] - [ 0.0011088800000000, 0.0001578000000000, 0.0001191200000000 ] - [ -0.0003106800000000, -0.0001148200000000, -0.0000805500000000 ] - [ -0.0001012000000000, -0.0001979600000000, 0.0005083000000000 ] - [ -0.0009693700000000, -0.0001969800000000, 0.0011062600000000 ] - [ -0.0002597000000000, 0.0001909300000000, 0.0003597400000000 ] - [ -0.0077287100000000, -0.0074434400000000, -0.0090215500000000 ] - [ 0.0028229400000000, 0.0001701300000000, 0.0002160700000000 ] - [ -0.0022722900000000, 0.0013402900000000, 0.0019847600000000 ] - [ 0.0014977300000000, 0.0010960100000000, 0.0019656600000000 ] - [ 0.0011936900000000, 0.0004413400000000, 0.0012126600000000 ] - [ -0.0004847200000000, 0.0023879000000000, -0.0034699100000000 ] - [ 0.0014966900000000, -0.0018719500000000, -0.0014383100000000 ] - [ -0.0035444200000000, 0.0019432000000000, 0.0019271800000000 ] - [ 0.0023117200000000, -0.0112579600000000, -0.0062973500000000 ] - [ 0.0034022800000000, -0.0008771100000000, 0.0025536800000000 ] - [ -0.0005151700000000, 0.0001322500000000, -0.0016561200000000 ] - [ -0.0001981500000000, 0.0001918400000000, 0.0036004700000000 ] - [ 0.0007835200000000, 0.0092554800000000, 0.0053853600000000 ] - [ 0.0020570100000000, -0.0011948400000000, 0.0007105400000000 ] - [ -0.0016804900000000, 0.0018555800000000, -0.0027437700000000 ] - [ 0.0029734000000000, 0.0002041300000000, -0.0003608200000000 ] - [ 0.0085290500000000, -0.0014023300000000, -0.0026826600000000 ] - [ 0.0067882100000000, 0.0007632600000000, 0.0009015700000000 ] - [ -0.0048261600000000, -0.0008207000000000, 0.0011724000000000 ] - [ 0.0023903700000000, -0.0002934100000000, 0.0012385000000000 ] - [ -0.0010029700000000, 0.0015445600000000, -0.0026132700000000 ] - [ 0.0022766900000000, 0.0002872200000000, 0.0022700200000000 ] - [ -0.0013602900000000, 0.0013111700000000, -0.0002861400000000 ] - [ 0.0002566500000000, 0.0002532100000000, -0.0006923700000000 ]- atom: 57 displacement: [ -0.0099999908936393, 0.0000000000000000, 0.0000134954485574 ] forces: - [ -0.0020714100000000, -0.0013292600000000, -0.0007070100000000 ] - [ 0.0007858700000000, 0.0006546000000000, 0.0002171900000000 ] - [ -0.0041447600000000, -0.0010444500000000, 0.0000799200000000 ] - [ 0.0013047300000000, 0.0004678800000000, 0.0007050700000000 ] - [ 0.0007623300000000, -0.0001852700000000, -0.0000571100000000 ] - [ -0.0008959400000000, 0.0006029000000000, -0.0000203100000000 ] - [ 0.0009502500000000, -0.0000157000000000, 0.0007909700000000 ] - [ -0.0000182900000000, 0.0002249000000000, -0.0011433000000000 ] - [ -0.0005327200000000, 0.0000888400000000, 0.0000398700000000 ] - [ 0.0003902300000000, -0.0002218900000000, 0.0006641800000000 ] - [ 0.0038276600000000, 0.0031888400000000, -0.0004941500000000 ] - [ 0.0038017000000000, -0.0000799200000000, -0.0016626600000000 ] - [ -0.0071840600000000, 0.0018362700000000, 0.0009334700000000 ] - [ 0.0005452300000000, 0.0018211600000000, 0.0011600100000000 ] - [ -0.0024337400000000, -0.0016604100000000, 0.0005774200000000 ] - [ 0.0006993300000000, -0.0019961700000000, 0.0014931700000000 ] - [ 0.0000270500000000, -0.0001642400000000, -0.0011836700000000 ] - [ 0.0018228400000000, -0.0011917400000000, -0.0005092900000000 ] - [ -0.0012693600000000, -0.0010993300000000, 0.0013002900000000 ] - [ -0.0008591400000000, -0.0006251600000000, 0.0001955900000000 ] - [ 0.0000568700000000, 0.0002543400000000, 0.0000688300000000 ] - [ -0.0009320900000000, 0.0032043600000000, 0.0027934100000000 ] - [ -0.0005417600000000, -0.0022349500000000, -0.0011131400000000 ] - [ 0.0024827900000000, 0.0015858500000000, -0.0008455500000000 ] - [ -0.0032421800000000, -0.0004460600000000, -0.0007209200000000 ] - [ -0.0000140500000000, 0.0000223000000000, -0.0001211500000000 ] - [ 0.0016063100000000, -0.0009526100000000, 0.0019695500000000 ] - [ 0.0011595500000000, 0.0008917200000000, -0.0005663000000000 ] - [ 0.0006789000000000, -0.0001119700000000, 0.0004490800000000 ] - [ 0.0000388600000000, 0.0003937400000000, 0.0013291800000000 ] - [ -0.0010719800000000, -0.0008355400000000, -0.0037738000000000 ] - [ 0.0002049900000000, -0.0000776400000000, 0.0004139800000000 ] - [ -0.0005221800000000, 0.0020054200000000, 0.0028654300000000 ] - [ 0.0007350600000000, -0.0001696200000000, -0.0000827600000000 ] - [ -0.0014227700000000, -0.0006050200000000, -0.0031236100000000 ] - [ 0.0003600600000000, 0.0000502200000000, 0.0002459000000000 ] - [ -0.0026660900000000, 0.0005351900000000, -0.0005573900000000 ] - [ 0.0004753900000000, -0.0000761000000000, -0.0002374400000000 ] - [ -0.0055986300000000, -0.0013941100000000, -0.0011250100000000 ] - [ 0.0016170100000000, 0.0005740900000000, 0.0006227800000000 ] - [ -0.0002813200000000, -0.0002601600000000, -0.0005611800000000 ] - [ 0.0001127600000000, -0.0010105700000000, 0.0007014300000000 ] - [ -0.0014330000000000, -0.0000729600000000, -0.0011016200000000 ] - [ 0.0008263200000000, -0.0005829800000000, 0.0001909700000000 ] - [ 0.0010879300000000, 0.0005091000000000, -0.0015425500000000 ] - [ 0.0007615700000000, -0.0006076900000000, 0.0021298200000000 ] - [ -0.0021406100000000, 0.0023988200000000, 0.0002454100000000 ] - [ 0.0013024200000000, 0.0001652500000000, -0.0002268000000000 ] - [ -0.0009503000000000, 0.0011272500000000, -0.0013756600000000 ] - [ 0.0013355500000000, -0.0003889600000000, 0.0004104200000000 ] - [ -0.0009978300000000, -0.0002623700000000, -0.0009421100000000 ] - [ 0.0005050400000000, 0.0006430300000000, 0.0013379300000000 ] - [ -0.0018695300000000, 0.0028959800000000, -0.0002789000000000 ] - [ 0.0009765300000000, -0.0008836100000000, 0.0009152900000000 ] - [ 0.0017894200000000, -0.0017108400000000, -0.0011564000000000 ] - [ 0.0005961200000000, -0.0022983400000000, -0.0005150300000000 ] - [ 0.0268473200000000, -0.0042180100000000, -0.0047241100000000 ] - [ -0.0002507100000000, -0.0001080400000000, -0.0003402000000000 ] - [ 0.0010660900000000, 0.0004209400000000, 0.0004533800000000 ] - [ 0.0000435000000000, 0.0000967900000000, -0.0005961400000000 ] - [ -0.0008395800000000, -0.0001406000000000, 0.0005605400000000 ] - [ -0.0010544800000000, -0.0000556700000000, -0.0000338200000000 ] - [ -0.0001774500000000, 0.0004529100000000, -0.0006281000000000 ] - [ -0.0008947900000000, 0.0000638300000000, 0.0001164000000000 ] - [ 0.0096058900000000, 0.0067140900000000, 0.0072023400000000 ] - [ -0.0009808100000000, -0.0008880600000000, -0.0020265600000000 ] - [ 0.0030071400000000, 0.0013509200000000, 0.0004085400000000 ] - [ -0.0007442000000000, 0.0015952000000000, 0.0004704400000000 ] - [ -0.0019475700000000, 0.0022558100000000, -0.0036583700000000 ] - [ -0.0002752900000000, 0.0003106100000000, 0.0010176000000000 ] - [ -0.0022487900000000, -0.0008186600000000, -0.0009915700000000 ] - [ 0.0027256900000000, -0.0046144400000000, -0.0043489700000000 ] - [ -0.0015458000000000, 0.0085325300000000, 0.0087032700000000 ] - [ -0.0026497000000000, -0.0018194200000000, -0.0001219800000000 ] - [ -0.0013222500000000, 0.0005894200000000, 0.0034851600000000 ] - [ -0.0016513000000000, 0.0005239000000000, -0.0017719800000000 ] - [ -0.0026325500000000, -0.0099993400000000, -0.0035889300000000 ] - [ -0.0038987000000000, 0.0004721700000000, 0.0010982100000000 ] - [ 0.0035006900000000, -0.0011513200000000, 0.0009581400000000 ] - [ -0.0011360600000000, 0.0005160800000000, -0.0014534200000000 ] - [ -0.0094782400000000, 0.0006520100000000, 0.0009074500000000 ] - [ -0.0076058100000000, -0.0015266000000000, -0.0026992700000000 ] - [ 0.0056962200000000, 0.0000643700000000, 0.0006243900000000 ] - [ -0.0015223700000000, -0.0004689500000000, 0.0005571800000000 ] - [ 0.0018707600000000, -0.0007783800000000, 0.0044062100000000 ] - [ -0.0014075600000000, 0.0004736700000000, -0.0004748900000000 ] - [ 0.0005005400000000, -0.0005522600000000, -0.0015065200000000 ] - [ -0.0011327800000000, 0.0005080900000000, -0.0011061600000000 ]- atom: 57 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0006362300000000, -0.0019275700000000, -0.0001407200000000 ] - [ 0.0001041900000000, 0.0004801000000000, -0.0000112600000000 ] - [ 0.0001488100000000, 0.0024853300000000, 0.0006247700000000 ] - [ -0.0004414400000000, 0.0002023600000000, 0.0001958900000000 ] - [ 0.0002363600000000, -0.0002251500000000, 0.0000112900000000 ] - [ -0.0005396000000000, -0.0021718700000000, -0.0001415100000000 ] - [ 0.0001982400000000, 0.0003241800000000, 0.0000094900000000 ] - [ -0.0002725700000000, 0.0006121000000000, -0.0001564200000000 ] - [ 0.0003076400000000, -0.0016125400000000, 0.0026314700000000 ] - [ -0.0001005700000000, -0.0000979800000000, 0.0000676300000000 ] - [ -0.0000423100000000, 0.0015429500000000, -0.0011285100000000 ] - [ 0.0024592400000000, 0.0016337700000000, -0.0010864300000000 ] - [ -0.0020291400000000, 0.0013710000000000, 0.0000115400000000 ] - [ -0.0008298600000000, 0.0017586400000000, 0.0010807100000000 ] - [ -0.0034539200000000, -0.0020130300000000, 0.0018894700000000 ] - [ -0.0008138000000000, -0.0018166500000000, 0.0011654700000000 ] - [ 0.0002122100000000, 0.0009347900000000, 0.0011546700000000 ] - [ 0.0012946900000000, -0.0009307800000000, -0.0007373100000000 ] - [ -0.0009418000000000, -0.0012874600000000, 0.0008302900000000 ] - [ -0.0017575700000000, -0.0014185100000000, 0.0008598600000000 ] - [ -0.0006983300000000, 0.0008816100000000, 0.0006344400000000 ] - [ -0.0029984900000000, 0.0013751100000000, 0.0003885900000000 ] - [ 0.0032926700000000, -0.0018081100000000, -0.0019976200000000 ] - [ 0.0010193500000000, 0.0008239900000000, -0.0006304700000000 ] - [ -0.0002662700000000, -0.0000548500000000, 0.0021456900000000 ] - [ -0.0004787700000000, -0.0000390100000000, -0.0005000800000000 ] - [ 0.0010693800000000, 0.0000635700000000, 0.0010681900000000 ] - [ -0.0001085100000000, 0.0003662000000000, 0.0005443200000000 ] - [ 0.0007214700000000, -0.0000375800000000, 0.0007522300000000 ] - [ -0.0004207700000000, -0.0009245100000000, -0.0009275300000000 ] - [ -0.0003225200000000, 0.0005299500000000, -0.0017592100000000 ] - [ -0.0006408200000000, 0.0001318400000000, -0.0007112300000000 ] - [ -0.0000311200000000, -0.0005461600000000, -0.0008737200000000 ] - [ 0.0003463900000000, 0.0000093000000000, 0.0003917200000000 ] - [ 0.0004224700000000, -0.0000598700000000, -0.0018183600000000 ] - [ -0.0001147800000000, 0.0000895100000000, -0.0003924900000000 ] - [ -0.0011471900000000, -0.0035972700000000, 0.0026099900000000 ] - [ -0.0000896300000000, -0.0000786700000000, -0.0003469800000000 ] - [ 0.0006185100000000, 0.0025660400000000, 0.0005759200000000 ] - [ 0.0002251000000000, -0.0000362700000000, -0.0002393200000000 ] - [ -0.0000585000000000, -0.0008713400000000, 0.0001891000000000 ] - [ 0.0001197900000000, -0.0010473100000000, 0.0001836400000000 ] - [ -0.0007643300000000, 0.0006633300000000, 0.0023707800000000 ] - [ 0.0001071500000000, -0.0004625500000000, -0.0000335400000000 ] - [ -0.0001477100000000, 0.0002069800000000, 0.0008190400000000 ] - [ 0.0006067100000000, 0.0000723200000000, 0.0006384300000000 ] - [ -0.0009835000000000, 0.0027152900000000, 0.0002647700000000 ] - [ 0.0002583100000000, 0.0007765000000000, 0.0000503900000000 ] - [ 0.0009590000000000, -0.0015378900000000, 0.0021191500000000 ] - [ 0.0002821800000000, 0.0000545600000000, -0.0003176700000000 ] - [ -0.0002699700000000, 0.0006591200000000, 0.0004562600000000 ] - [ 0.0000547000000000, 0.0005108100000000, 0.0005076400000000 ] - [ -0.0013330100000000, -0.0021643300000000, -0.0003370500000000 ] - [ -0.0000735400000000, -0.0004078400000000, 0.0004500600000000 ] - [ 0.0011596300000000, -0.0017203400000000, -0.0009560300000000 ] - [ 0.0027216500000000, -0.0011018600000000, 0.0001453200000000 ] - [ 0.0047379700000000, -0.0140964500000000, -0.0080311400000000 ] - [ 0.0005570400000000, -0.0002332700000000, -0.0003118200000000 ] - [ 0.0008717400000000, 0.0008380400000000, -0.0002435300000000 ] - [ 0.0005467600000000, 0.0002435600000000, -0.0002389400000000 ] - [ -0.0005928100000000, 0.0004843200000000, -0.0000219300000000 ] - [ -0.0005051300000000, 0.0003444300000000, 0.0001339300000000 ] - [ -0.0009012300000000, -0.0004335100000000, 0.0001469400000000 ] - [ -0.0005135100000000, -0.0002415300000000, 0.0002616200000000 ] - [ -0.0045956100000000, 0.0044457000000000, 0.0059376700000000 ] - [ 0.0008702600000000, -0.0002470400000000, -0.0008638900000000 ] - [ -0.0004314300000000, 0.0003404000000000, -0.0078168200000000 ] - [ 0.0002918900000000, 0.0013412700000000, 0.0012439400000000 ] - [ -0.0009957300000000, 0.0012427300000000, -0.0020255400000000 ] - [ 0.0015870800000000, 0.0009068800000000, -0.0012218100000000 ] - [ -0.0008426600000000, -0.0010511500000000, -0.0014462600000000 ] - [ 0.0054674200000000, 0.0021167500000000, 0.0019640700000000 ] - [ -0.0057715900000000, -0.0008333400000000, 0.0055281600000000 ] - [ 0.0012707900000000, -0.0015257800000000, 0.0013708900000000 ] - [ -0.0008922400000000, 0.0002821700000000, 0.0003829800000000 ] - [ -0.0025164700000000, 0.0004817200000000, 0.0003368000000000 ] - [ 0.0033457900000000, 0.0021404400000000, 0.0043247700000000 ] - [ -0.0018141600000000, -0.0002581600000000, 0.0008275000000000 ] - [ 0.0039327400000000, 0.0029516300000000, -0.0099986100000000 ] - [ 0.0007929400000000, 0.0002520700000000, -0.0008622400000000 ] - [ -0.0014857400000000, -0.0034222800000000, -0.0024483700000000 ] - [ -0.0003509100000000, -0.0027742500000000, -0.0017745600000000 ] - [ 0.0003912600000000, 0.0118885300000000, 0.0018414600000000 ] - [ 0.0003024800000000, -0.0000594200000000, 0.0006653200000000 ] - [ 0.0016724300000000, -0.0025405900000000, 0.0007043500000000 ] - [ 0.0002667400000000, -0.0000038300000000, 0.0009073300000000 ] - [ -0.0012987700000000, 0.0017288500000000, -0.0008652600000000 ] - [ -0.0008091200000000, 0.0018471900000000, -0.0010017400000000 ]- atom: 57 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0004287700000000, 0.0031478100000000, 0.0000443600000000 ] - [ 0.0000956300000000, 0.0007215200000000, -0.0000719300000000 ] - [ -0.0003507400000000, -0.0024865500000000, -0.0003494100000000 ] - [ 0.0002232400000000, -0.0001900400000000, 0.0000908600000000 ] - [ -0.0000206600000000, 0.0002398000000000, -0.0002976700000000 ] - [ 0.0007518100000000, 0.0021940700000000, -0.0001583000000000 ] - [ 0.0000173100000000, -0.0003349600000000, -0.0002964400000000 ] - [ 0.0004891200000000, -0.0006225700000000, -0.0001302000000000 ] - [ -0.0005258300000000, 0.0015954300000000, -0.0023453000000000 ] - [ -0.0001145300000000, 0.0000850600000000, 0.0002191600000000 ] - [ 0.0022429400000000, 0.0019544700000000, -0.0009279900000000 ] - [ -0.0002621200000000, 0.0018663100000000, -0.0009727200000000 ] - [ -0.0001592100000000, 0.0022115000000000, 0.0021158900000000 ] - [ -0.0013721500000000, 0.0017521500000000, 0.0009765200000000 ] - [ 0.0012398800000000, -0.0014919900000000, 0.0001772500000000 ] - [ -0.0013868600000000, -0.0016948500000000, 0.0008920800000000 ] - [ 0.0022509100000000, -0.0028730700000000, -0.0025725200000000 ] - [ 0.0011636800000000, -0.0009970000000000, -0.0006758000000000 ] - [ -0.0015105200000000, -0.0006362200000000, 0.0005839000000000 ] - [ -0.0007060700000000, -0.0005110100000000, 0.0005551800000000 ] - [ -0.0017618700000000, 0.0010466700000000, 0.0007805000000000 ] - [ 0.0005351000000000, 0.0005669300000000, 0.0010274900000000 ] - [ -0.0008692400000000, 0.0037313500000000, 0.0006031300000000 ] - [ 0.0014378200000000, 0.0011023700000000, -0.0007821100000000 ] - [ -0.0007426700000000, -0.0001438200000000, -0.0031445900000000 ] - [ -0.0005478000000000, 0.0000011200000000, -0.0006123000000000 ] - [ -0.0000412400000000, -0.0000961800000000, 0.0000413900000000 ] - [ 0.0011314500000000, -0.0003979700000000, 0.0005640600000000 ] - [ 0.0003052300000000, 0.0000767700000000, 0.0003610100000000 ] - [ 0.0014471100000000, 0.0009643900000000, 0.0020365000000000 ] - [ -0.0007081900000000, -0.0005068700000000, 0.0006492400000000 ] - [ -0.0003856100000000, -0.0000948500000000, -0.0004022500000000 ] - [ 0.0002989800000000, 0.0006495200000000, 0.0015514600000000 ] - [ -0.0000871100000000, 0.0001063000000000, 0.0002918000000000 ] - [ -0.0006783200000000, 0.0001829300000000, 0.0011406500000000 ] - [ -0.0001461400000000, 0.0000266400000000, -0.0002893300000000 ] - [ 0.0008907700000000, 0.0035809800000000, -0.0033030400000000 ] - [ -0.0001719200000000, -0.0000367000000000, -0.0003344900000000 ] - [ 0.0000233500000000, -0.0028137200000000, -0.0010334400000000 ] - [ 0.0004562400000000, -0.0002482700000000, -0.0002674100000000 ] - [ -0.0001408400000000, -0.0003334200000000, -0.0001032000000000 ] - [ -0.0003213800000000, -0.0001526100000000, -0.0001022600000000 ] - [ 0.0009659000000000, -0.0018315700000000, -0.0024451300000000 ] - [ 0.0000922400000000, -0.0007368600000000, -0.0000492000000000 ] - [ 0.0004086700000000, -0.0003264200000000, -0.0001354700000000 ] - [ -0.0003467400000000, -0.0001922600000000, 0.0000460600000000 ] - [ 0.0007490100000000, -0.0015454100000000, -0.0001988700000000 ] - [ -0.0004568800000000, 0.0004197400000000, 0.0000303800000000 ] - [ -0.0002755700000000, 0.0018213200000000, -0.0026086400000000 ] - [ 0.0003979700000000, 0.0002314800000000, -0.0001896800000000 ] - [ -0.0004108400000000, -0.0003745500000000, 0.0000519800000000 ] - [ -0.0007371800000000, -0.0002248700000000, 0.0000004000000000 ] - [ 0.0006797400000000, 0.0018703100000000, 0.0008623200000000 ] - [ -0.0006087400000000, 0.0001225100000000, 0.0000573200000000 ] - [ 0.0010418200000000, -0.0017922900000000, -0.0011002200000000 ] - [ -0.0005273400000000, -0.0024191000000000, -0.0022077900000000 ] - [ -0.0035454900000000, 0.0137955200000000, 0.0073144000000000 ] - [ 0.0005964800000000, -0.0000223100000000, -0.0001645100000000 ] - [ 0.0002816800000000, -0.0005826100000000, -0.0002333400000000 ] - [ 0.0006068300000000, 0.0000113500000000, -0.0002370100000000 ] - [ -0.0005656900000000, -0.0007395900000000, 0.0004992700000000 ] - [ -0.0006445200000000, -0.0005984000000000, 0.0003410900000000 ] - [ -0.0002506000000000, 0.0006871600000000, 0.0003341400000000 ] - [ -0.0006389200000000, 0.0004963300000000, 0.0002148000000000 ] - [ 0.0063848300000000, -0.0052084600000000, -0.0077066700000000 ] - [ 0.0009680700000000, -0.0004733000000000, -0.0009474500000000 ] - [ 0.0011837500000000, 0.0023615200000000, 0.0102712000000000 ] - [ 0.0004582000000000, 0.0013503700000000, 0.0011902800000000 ] - [ 0.0002398500000000, 0.0014415400000000, -0.0004073600000000 ] - [ -0.0023261100000000, 0.0017758500000000, -0.0012112600000000 ] - [ 0.0000937100000000, -0.0016423600000000, -0.0009898700000000 ] - [ -0.0062103100000000, -0.0048274900000000, -0.0043721100000000 ] - [ 0.0065849300000000, -0.0017766900000000, -0.0031067800000000 ] - [ -0.0005178000000000, -0.0011624800000000, 0.0010650600000000 ] - [ -0.0009454700000000, 0.0004414200000000, 0.0014270000000000 ] - [ 0.0006841700000000, 0.0002399200000000, 0.0014754000000000 ] - [ -0.0052334900000000, -0.0027914400000000, -0.0025343200000000 ] - [ -0.0000214900000000, -0.0004581200000000, 0.0009871200000000 ] - [ -0.0020776500000000, -0.0022462400000000, 0.0081082500000000 ] - [ 0.0010461700000000, 0.0004662400000000, -0.0009494800000000 ] - [ 0.0006482600000000, 0.0026541700000000, 0.0006489300000000 ] - [ -0.0005419600000000, 0.0020049300000000, -0.0000245400000000 ] - [ 0.0004772700000000, -0.0126757900000000, -0.0000198600000000 ] - [ 0.0005683700000000, -0.0007021400000000, 0.0011293700000000 ] - [ -0.0008072400000000, 0.0033024200000000, 0.0010922000000000 ] - [ 0.0006055400000000, 0.0007649600000000, 0.0008887500000000 ] - [ 0.0004268000000000, -0.0009641500000000, -0.0009354800000000 ] - [ -0.0000609900000000, -0.0010855700000000, -0.0007903600000000 ]- atom: 57 displacement: [ -0.0037575653796767, 0.0000000000000000, 0.0092671841687459 ] forces: - [ 0.0001186000000000, -0.0020700400000000, 0.0003249500000000 ] - [ 0.0001610900000000, 0.0005406000000000, 0.0000932000000000 ] - [ -0.0016509800000000, 0.0002220500000000, 0.0028011600000000 ] - [ -0.0000994800000000, 0.0001955300000000, 0.0003416300000000 ] - [ 0.0003646600000000, -0.0001617000000000, -0.0002169400000000 ] - [ -0.0011556500000000, -0.0010313000000000, 0.0010985600000000 ] - [ -0.0001825400000000, 0.0000643500000000, 0.0000484900000000 ] - [ 0.0008975500000000, -0.0000071700000000, -0.0011106500000000 ] - [ -0.0006066900000000, 0.0011858200000000, -0.0016966300000000 ] - [ -0.0001428500000000, 0.0000760500000000, 0.0000084500000000 ] - [ 0.0005807200000000, 0.0016184700000000, -0.0009333500000000 ] - [ 0.0037818900000000, 0.0004608200000000, -0.0014075400000000 ] - [ -0.0039276000000000, 0.0000005900000000, 0.0012917000000000 ] - [ -0.0006932600000000, 0.0017111200000000, 0.0009528200000000 ] - [ 0.0007479700000000, -0.0012632000000000, 0.0007433300000000 ] - [ -0.0011786400000000, -0.0017867000000000, 0.0011884700000000 ] - [ 0.0018153800000000, -0.0005879000000000, -0.0035520300000000 ] - [ 0.0011695900000000, -0.0009148900000000, -0.0006939900000000 ] - [ -0.0018333200000000, -0.0012199800000000, 0.0010061700000000 ] - [ -0.0002861400000000, -0.0004219100000000, -0.0000955400000000 ] - [ -0.0000511900000000, 0.0004225600000000, 0.0001903200000000 ] - [ -0.0034338300000000, 0.0016618600000000, 0.0019010900000000 ] - [ 0.0012572700000000, -0.0015490000000000, -0.0000090900000000 ] - [ 0.0013101500000000, 0.0010207600000000, -0.0007022000000000 ] - [ -0.0015671500000000, 0.0014893000000000, 0.0004701400000000 ] - [ -0.0004124200000000, 0.0000173600000000, -0.0004930100000000 ] - [ 0.0007097300000000, -0.0003273700000000, 0.0017191100000000 ] - [ 0.0012113200000000, 0.0004333200000000, 0.0005301700000000 ] - [ 0.0004862500000000, -0.0001544600000000, -0.0001740500000000 ] - [ -0.0007685800000000, -0.0006343800000000, -0.0007657300000000 ] - [ 0.0002522700000000, -0.0006756400000000, -0.0028300800000000 ] - [ -0.0005930100000000, 0.0000894900000000, -0.0005838800000000 ] - [ -0.0006515300000000, -0.0001486300000000, 0.0008179600000000 ] - [ 0.0005786100000000, -0.0001325300000000, -0.0006944200000000 ] - [ 0.0008095700000000, -0.0003706800000000, -0.0041947000000000 ] - [ -0.0001905800000000, 0.0000491200000000, -0.0002614600000000 ] - [ -0.0008596200000000, 0.0025798600000000, 0.0016197900000000 ] - [ -0.0000192500000000, -0.0000751200000000, -0.0004240800000000 ] - [ -0.0016690800000000, 0.0005308000000000, 0.0027338900000000 ] - [ 0.0004155300000000, 0.0000057600000000, 0.0000653500000000 ] - [ 0.0000986700000000, -0.0002817700000000, -0.0007210100000000 ] - [ -0.0007400100000000, -0.0006129400000000, 0.0001663700000000 ] - [ 0.0015315300000000, 0.0022483100000000, -0.0035253300000000 ] - [ 0.0000893500000000, -0.0005993100000000, -0.0001554300000000 ] - [ 0.0009903500000000, 0.0003573500000000, -0.0005594200000000 ] - [ -0.0003213800000000, -0.0003350100000000, 0.0018582700000000 ] - [ -0.0013437100000000, 0.0012017100000000, 0.0028406000000000 ] - [ 0.0008863500000000, 0.0003199100000000, -0.0001944500000000 ] - [ -0.0004408400000000, 0.0018480500000000, -0.0014793000000000 ] - [ 0.0002974300000000, 0.0001739800000000, -0.0005047800000000 ] - [ -0.0001315700000000, -0.0001713900000000, -0.0011085700000000 ] - [ -0.0009742700000000, -0.0000129200000000, 0.0001509700000000 ] - [ -0.0006286800000000, -0.0003174900000000, 0.0014796900000000 ] - [ 0.0003143300000000, -0.0005046900000000, 0.0004971600000000 ] - [ 0.0014108800000000, -0.0017617600000000, -0.0013118600000000 ] - [ -0.0011000000000000, -0.0016271600000000, -0.0016629900000000 ] - [ 0.0146373100000000, -0.0088880800000000, -0.0169021800000000 ] - [ 0.0003617000000000, -0.0001899000000000, -0.0003302100000000 ] - [ 0.0001229500000000, 0.0002429400000000, 0.0009002700000000 ] - [ 0.0007098200000000, 0.0001176200000000, -0.0001849500000000 ] - [ -0.0009748400000000, 0.0001077200000000, -0.0001253400000000 ] - [ -0.0005092400000000, -0.0000069400000000, -0.0003484300000000 ] - [ 0.0003703300000000, 0.0001638200000000, 0.0014297900000000 ] - [ -0.0005828500000000, 0.0001269000000000, 0.0008831800000000 ] - [ -0.0025086800000000, 0.0095951200000000, 0.0079332800000000 ] - [ 0.0007478700000000, -0.0004181600000000, -0.0011852000000000 ] - [ 0.0026227700000000, -0.0017865400000000, 0.0075148600000000 ] - [ 0.0002424100000000, 0.0011385800000000, 0.0012714700000000 ] - [ 0.0002835100000000, 0.0015390400000000, -0.0023836300000000 ] - [ -0.0028402300000000, 0.0010684800000000, -0.0001862200000000 ] - [ -0.0012562400000000, -0.0006663400000000, -0.0003355900000000 ] - [ 0.0071085600000000, 0.0015951100000000, -0.0007017500000000 ] - [ -0.0048482200000000, 0.0058131700000000, 0.0055068700000000 ] - [ 0.0005683900000000, -0.0016924100000000, 0.0011094500000000 ] - [ -0.0016379200000000, 0.0002800100000000, 0.0029553900000000 ] - [ 0.0018458900000000, 0.0000359200000000, -0.0000793700000000 ] - [ 0.0008760800000000, 0.0005395800000000, -0.0005346500000000 ] - [ -0.0032983900000000, -0.0000457700000000, 0.0017275300000000 ] - [ -0.0002393800000000, -0.0067297100000000, 0.0013669800000000 ] - [ 0.0009002000000000, 0.0002911100000000, -0.0006717700000000 ] - [ -0.0053608300000000, -0.0014683900000000, -0.0038765000000000 ] - [ -0.0027908500000000, -0.0016152700000000, -0.0045320400000000 ] - [ 0.0023104700000000, -0.0014809100000000, -0.0055039600000000 ] - [ -0.0000413500000000, -0.0001936900000000, 0.0006303300000000 ] - [ -0.0025747000000000, 0.0005648200000000, 0.0074251500000000 ] - [ 0.0008056800000000, 0.0004603900000000, 0.0011081800000000 ] - [ 0.0004474000000000, 0.0002167100000000, 0.0002621800000000 ] - [ -0.0001308200000000, 0.0005171900000000, 0.0009795800000000 ]- atom: 57 displacement: [ 0.0037575653796767, 0.0000000000000000, -0.0092671841687459 ] forces: - [ 0.0000917300000000, 0.0032458600000000, -0.0004043700000000 ] - [ 0.0000503400000000, 0.0006429400000000, -0.0001792800000000 ] - [ 0.0016587500000000, -0.0002943500000000, -0.0025967900000000 ] - [ -0.0001146700000000, -0.0001911500000000, -0.0000562600000000 ] - [ -0.0001547700000000, 0.0001656700000000, -0.0000650700000000 ] - [ 0.0013635900000000, 0.0010348100000000, -0.0013794400000000 ] - [ 0.0003919200000000, -0.0000681800000000, -0.0003349400000000 ] - [ -0.0006934700000000, -0.0000027500000000, 0.0008223200000000 ] - [ 0.0003913200000000, -0.0011882000000000, 0.0019923900000000 ] - [ -0.0000652100000000, -0.0000791400000000, 0.0002741000000000 ] - [ 0.0016092000000000, 0.0018816600000000, -0.0011250700000000 ] - [ -0.0015790700000000, 0.0030421200000000, -0.0006530200000000 ] - [ 0.0017160000000000, 0.0035818000000000, 0.0008583600000000 ] - [ -0.0015080900000000, 0.0017956500000000, 0.0011029900000000 ] - [ -0.0029522100000000, -0.0022514200000000, 0.0013048400000000 ] - [ -0.0010260000000000, -0.0017216200000000, 0.0008671400000000 ] - [ 0.0006354900000000, -0.0013181800000000, 0.0021256900000000 ] - [ 0.0012920800000000, -0.0010123700000000, -0.0007195000000000 ] - [ -0.0006233800000000, -0.0007046500000000, 0.0004032100000000 ] - [ -0.0021791800000000, -0.0015089200000000, 0.0015089100000000 ] - [ -0.0024081000000000, 0.0015030000000000, 0.0012240200000000 ] - [ 0.0009712100000000, 0.0002730300000000, -0.0004785700000000 ] - [ 0.0012116400000000, 0.0034859400000000, -0.0014192100000000 ] - [ 0.0011461000000000, 0.0009040500000000, -0.0007086700000000 ] - [ 0.0005470200000000, -0.0015804900000000, -0.0015034200000000 ] - [ -0.0006109400000000, -0.0000574000000000, -0.0006109100000000 ] - [ 0.0003110800000000, 0.0002897800000000, -0.0006170500000000 ] - [ -0.0001902900000000, -0.0004712100000000, 0.0005641500000000 ] - [ 0.0005391500000000, 0.0001942200000000, 0.0012785500000000 ] - [ 0.0017887600000000, 0.0006735100000000, 0.0018706300000000 ] - [ -0.0012861600000000, 0.0007230100000000, 0.0017148700000000 ] - [ -0.0004325500000000, -0.0000490400000000, -0.0005230600000000 ] - [ 0.0009135600000000, 0.0002534100000000, -0.0001420900000000 ] - [ -0.0003272200000000, 0.0002414100000000, 0.0013861600000000 ] - [ -0.0010616900000000, 0.0004727100000000, 0.0035143000000000 ] - [ -0.0000628800000000, 0.0000592000000000, -0.0004316400000000 ] - [ 0.0006202800000000, -0.0026768000000000, -0.0023524200000000 ] - [ -0.0002361600000000, -0.0000325100000000, -0.0002672000000000 ] - [ 0.0021013200000000, -0.0006499600000000, -0.0030378500000000 ] - [ 0.0002665600000000, -0.0002909600000000, -0.0005706100000000 ] - [ -0.0003072000000000, -0.0008993900000000, 0.0008077000000000 ] - [ 0.0005254300000000, -0.0005686600000000, -0.0000819100000000 ] - [ -0.0013217100000000, -0.0034683300000000, 0.0034547400000000 ] - [ 0.0001200600000000, -0.0005828900000000, 0.0000698700000000 ] - [ -0.0007329600000000, -0.0004646000000000, 0.0012578300000000 ] - [ 0.0005738500000000, 0.0002240300000000, -0.0011629200000000 ] - [ 0.0011328500000000, -0.0000233100000000, -0.0027538900000000 ] - [ -0.0010973200000000, 0.0008601600000000, 0.0002768500000000 ] - [ 0.0011271100000000, -0.0015746900000000, 0.0009654800000000 ] - [ 0.0003801100000000, 0.0001137900000000, -0.0000023000000000 ] - [ -0.0005412200000000, 0.0004642500000000, 0.0016227600000000 ] - [ 0.0002907000000000, 0.0002989700000000, 0.0003549900000000 ] - [ -0.0000522000000000, 0.0000182000000000, -0.0009733400000000 ] - [ -0.0009968200000000, 0.0002189800000000, 0.0000081400000000 ] - [ 0.0007980900000000, -0.0017452300000000, -0.0007428700000000 ] - [ 0.0032913900000000, -0.0018798000000000, -0.0003888600000000 ] - [ -0.0134566900000000, 0.0084603900000000, 0.0161397100000000 ] - [ 0.0007923200000000, -0.0000657600000000, -0.0001438300000000 ] - [ 0.0010314300000000, 0.0000099600000000, -0.0013737000000000 ] - [ 0.0004443800000000, 0.0001368500000000, -0.0002884100000000 ] - [ -0.0001785800000000, -0.0003624000000000, 0.0005949800000000 ] - [ -0.0006468200000000, -0.0002466700000000, 0.0008170000000000 ] - [ -0.0015350300000000, 0.0000907300000000, -0.0009589300000000 ] - [ -0.0005680400000000, 0.0001279100000000, -0.0004100000000000 ] - [ 0.0043073200000000, -0.0102486000000000, -0.0097284900000000 ] - [ 0.0010948500000000, -0.0003073400000000, -0.0006270000000000 ] - [ -0.0018310500000000, 0.0044151900000000, -0.0050963300000000 ] - [ 0.0005056700000000, 0.0015544900000000, 0.0011631000000000 ] - [ -0.0010360100000000, 0.0011527800000000, -0.0000439200000000 ] - [ 0.0020963400000000, 0.0016344100000000, -0.0022401300000000 ] - [ 0.0005010900000000, -0.0020283300000000, -0.0021021600000000 ] - [ -0.0078469700000000, -0.0042962800000000, -0.0017482100000000 ] - [ 0.0056555200000000, -0.0085311500000000, -0.0030370900000000 ] - [ 0.0001948800000000, -0.0010032600000000, 0.0013271400000000 ] - [ -0.0002179500000000, 0.0004365300000000, -0.0011488000000000 ] - [ -0.0036812500000000, 0.0006896400000000, 0.0018886000000000 ] - [ -0.0027146200000000, -0.0012277900000000, 0.0023847500000000 ] - [ 0.0014556700000000, -0.0006788400000000, 0.0000895400000000 ] - [ 0.0020722700000000, 0.0075397400000000, -0.0031377300000000 ] - [ 0.0009478900000000, 0.0004329100000000, -0.0011405300000000 ] - [ 0.0044904800000000, 0.0007055300000000, 0.0020540500000000 ] - [ 0.0019019200000000, 0.0008513200000000, 0.0027434700000000 ] - [ -0.0014458900000000, 0.0007298200000000, 0.0072919100000000 ] - [ 0.0009130900000000, -0.0005680100000000, 0.0011633100000000 ] - [ 0.0034551600000000, 0.0001991800000000, -0.0056425900000000 ] - [ 0.0000690500000000, 0.0003006900000000, 0.0006891800000000 ] - [ -0.0013273500000000, 0.0005470600000000, -0.0020535500000000 ] - [ -0.0007383100000000, 0.0002433300000000, -0.0027738300000000 ]- atom: 65 displacement: [ 0.0099999908936393, 0.0000000000000000, -0.0000134954485574 ] forces: - [ 0.0662679400000000, -0.0175311600000000, 0.0047774100000000 ] - [ -0.0027474200000000, 0.0003901500000000, -0.0002637200000000 ] - [ 0.0004222500000000, 0.0024360800000000, 0.0035128600000000 ] - [ -0.0021587100000000, -0.0018044900000000, -0.0020480600000000 ] - [ -0.0033587600000000, 0.0022173800000000, -0.0014542900000000 ] - [ -0.0083851800000000, -0.0220589700000000, 0.0098671300000000 ] - [ -0.0016902300000000, -0.0008700600000000, -0.0024734600000000 ] - [ 0.0049498600000000, 0.0013504600000000, 0.0040418700000000 ] - [ 0.0034409400000000, -0.0026966900000000, 0.0006581300000000 ] - [ -0.0020049400000000, 0.0005838800000000, -0.0005461700000000 ] - [ -0.0008836000000000, 0.0012914100000000, -0.0018286400000000 ] - [ 0.0010946100000000, 0.0017752200000000, -0.0002758900000000 ] - [ 0.1545101100000000, -0.0381714700000000, -0.0109409200000000 ] - [ -0.0092679100000000, 0.0016225100000000, 0.0007553000000000 ] - [ 0.0023747800000000, -0.0016637900000000, 0.0038681300000000 ] - [ -0.0065246600000000, -0.0009325900000000, -0.0007549500000000 ] - [ 0.0097326800000000, -0.0031227000000000, -0.0029825600000000 ] - [ -0.0013364400000000, 0.0000769800000000, -0.0005413500000000 ] - [ -0.0014854100000000, -0.0004504300000000, -0.0004424400000000 ] - [ 0.0011676000000000, 0.0001643600000000, -0.0007084600000000 ] - [ -0.0102784300000000, 0.0031611400000000, 0.0017789200000000 ] - [ -0.0227346300000000, 0.0065238300000000, 0.0057121500000000 ] - [ 0.0021910200000000, 0.0005020400000000, 0.0013526400000000 ] - [ -0.0005632300000000, -0.0000057400000000, -0.0012160000000000 ] - [ 0.0038299300000000, 0.0017517300000000, 0.0019725800000000 ] - [ -0.0021256600000000, -0.0000899500000000, -0.0016288400000000 ] - [ -0.0022011400000000, 0.0016840800000000, -0.0061569100000000 ] - [ 0.0002332900000000, 0.0000495600000000, 0.0046838300000000 ] - [ -0.0017409300000000, 0.0012432500000000, 0.0017992400000000 ] - [ -0.0138239900000000, -0.0113914800000000, -0.0183011400000000 ] - [ 0.0007297200000000, -0.0003847000000000, 0.0025643700000000 ] - [ -0.0018599300000000, 0.0000597900000000, -0.0028178000000000 ] - [ 0.0003520500000000, -0.0010567900000000, -0.0006064500000000 ] - [ 0.0000557000000000, -0.0000041400000000, -0.0009688400000000 ] - [ 0.0719080700000000, 0.0032770700000000, -0.0722547000000000 ] - [ -0.0025748200000000, 0.0000705100000000, -0.0008193300000000 ] - [ 0.0025982900000000, -0.0008176200000000, 0.0058821900000000 ] - [ -0.0015267200000000, -0.0000241200000000, -0.0022178500000000 ] - [ 0.1116942700000000, 0.0952203500000000, 0.0773582200000000 ] - [ -0.0044211600000000, -0.0019189900000000, -0.0020164200000000 ] - [ -0.0009484500000000, -0.0012847100000000, 0.0013559000000000 ] - [ -0.0020965500000000, -0.0021328600000000, -0.0008415900000000 ] - [ 0.0003671500000000, 0.0012393200000000, 0.0035930200000000 ] - [ -0.0020131200000000, -0.0005855400000000, -0.0014422200000000 ] - [ -0.0017552100000000, -0.0025488300000000, 0.0018118700000000 ] - [ -0.0012600400000000, 0.0004112400000000, 0.0003730100000000 ] - [ 0.0001327500000000, -0.0035827800000000, -0.0035195100000000 ] - [ -0.0009668400000000, 0.0008378800000000, 0.0000503900000000 ] - [ 0.0020543600000000, -0.0012857500000000, 0.0040514500000000 ] - [ -0.0036070900000000, 0.0019191800000000, -0.0043138700000000 ] - [ -0.0011812200000000, -0.0022914500000000, 0.0022838200000000 ] - [ -0.0033571500000000, -0.0008060200000000, -0.0020919000000000 ] - [ 0.0009609200000000, -0.0009267700000000, 0.0002298200000000 ] - [ -0.0020671400000000, 0.0006179900000000, -0.0008442700000000 ] - [ -0.0029558300000000, -0.0023632800000000, -0.0010309800000000 ] - [ 0.0021470100000000, 0.0008498000000000, -0.0012327200000000 ] - [ -0.0081070300000000, -0.0056439700000000, -0.0074619400000000 ] - [ 0.0024776700000000, -0.0001788200000000, 0.0003458900000000 ] - [ -0.0020045200000000, -0.0028912400000000, -0.0025430000000000 ] - [ 0.0026337200000000, 0.0002557500000000, 0.0005716000000000 ] - [ 0.0011210000000000, -0.0043922700000000, 0.0028474500000000 ] - [ 0.0024058000000000, 0.0007679000000000, -0.0011236900000000 ] - [ -0.0001698300000000, 0.0001534100000000, -0.0003612900000000 ] - [ 0.0001502900000000, -0.0014746600000000, 0.0035223900000000 ] - [ -0.4592874300000000, -0.0608697800000000, 0.0011695300000000 ] - [ 0.0092394500000000, 0.0008076100000000, 0.0008077400000000 ] - [ -0.0074973500000000, -0.0004446200000000, -0.0009010900000000 ] - [ 0.0055135700000000, 0.0010427700000000, 0.0024481800000000 ] - [ 0.0035072800000000, 0.0000297500000000, 0.0063680100000000 ] - [ -0.0059136500000000, -0.0012514000000000, -0.0067692800000000 ] - [ 0.0122226600000000, -0.0065947700000000, -0.0026275000000000 ] - [ 0.0991431200000000, 0.0325046000000000, 0.0096049100000000 ] - [ -0.0008756200000000, -0.0030446100000000, -0.0039466600000000 ] - [ 0.0037351300000000, 0.0005167500000000, 0.0047676600000000 ] - [ 0.0029950300000000, 0.0029495000000000, -0.0014906300000000 ] - [ 0.0029108800000000, 0.0010291300000000, 0.0029908900000000 ] - [ -0.0011176300000000, 0.0043460900000000, 0.0019502900000000 ] - [ 0.0002306800000000, -0.0012463900000000, 0.0025737700000000 ] - [ -0.0012813800000000, -0.0014186200000000, -0.0101961300000000 ] - [ 0.0070320800000000, -0.0009792400000000, 0.0033304900000000 ] - [ 0.0174020100000000, 0.0119817100000000, 0.0136486900000000 ] - [ 0.0074403700000000, -0.0045257300000000, -0.0079077800000000 ] - [ -0.0165621100000000, 0.0102560900000000, -0.0074514300000000 ] - [ 0.0056191900000000, -0.0002540700000000, 0.0029849600000000 ] - [ -0.0069915000000000, 0.0119974300000000, -0.0111231700000000 ] - [ 0.0062802000000000, 0.0001324300000000, 0.0037843000000000 ] - [ 0.0002645300000000, 0.0000499100000000, -0.0026671100000000 ] - [ 0.0001706400000000, 0.0078660400000000, 0.0081019900000000 ]- atom: 65 displacement: [ -0.0099999908936393, 0.0000000000000000, 0.0000134954485574 ] forces: - [ -0.0656016000000000, 0.0171048600000000, -0.0042248300000000 ] - [ 0.0029574400000000, 0.0007931500000000, 0.0001841500000000 ] - [ -0.0006332800000000, -0.0024309700000000, -0.0032259500000000 ] - [ 0.0019384300000000, 0.0018140400000000, 0.0023362800000000 ] - [ 0.0035922600000000, -0.0022342300000000, 0.0011806600000000 ] - [ 0.0085663600000000, 0.0220315600000000, -0.0101138700000000 ] - [ 0.0019026600000000, 0.0008673000000000, 0.0021886700000000 ] - [ -0.0046925200000000, -0.0013425900000000, -0.0042825600000000 ] - [ -0.0036312300000000, 0.0026738600000000, -0.0003647500000000 ] - [ 0.0017894800000000, -0.0005880500000000, 0.0008227600000000 ] - [ 0.0030591900000000, 0.0022148500000000, -0.0002288800000000 ] - [ 0.0011163900000000, 0.0017357100000000, -0.0017777200000000 ] - [ -0.1435212100000000, 0.0383442100000000, 0.0116683700000000 ] - [ 0.0071058000000000, 0.0018850500000000, 0.0012979500000000 ] - [ -0.0045724300000000, -0.0018418500000000, -0.0018011500000000 ] - [ 0.0043134100000000, -0.0025760600000000, 0.0028085400000000 ] - [ -0.0072328900000000, 0.0011669000000000, 0.0015551300000000 ] - [ 0.0038022000000000, -0.0020109900000000, -0.0008786800000000 ] - [ -0.0009807800000000, -0.0014849900000000, 0.0018547500000000 ] - [ -0.0036190100000000, -0.0020900800000000, 0.0021225600000000 ] - [ 0.0078943900000000, -0.0012245000000000, -0.0003457100000000 ] - [ 0.0204489000000000, -0.0045916300000000, -0.0043135500000000 ] - [ 0.0002781800000000, 0.0014277300000000, -0.0027657900000000 ] - [ 0.0030220700000000, 0.0019362200000000, -0.0001985600000000 ] - [ -0.0048302900000000, -0.0017799900000000, -0.0030666600000000 ] - [ 0.0011015400000000, 0.0000521300000000, 0.0005255400000000 ] - [ 0.0032099400000000, -0.0017092600000000, 0.0072650300000000 ] - [ 0.0007924600000000, -0.0000784400000000, -0.0035722100000000 ] - [ 0.0027809000000000, -0.0012203200000000, -0.0007211700000000 ] - [ 0.0147651100000000, 0.0114008800000000, 0.0193788400000000 ] - [ -0.0017551600000000, 0.0004186100000000, -0.0036570600000000 ] - [ 0.0008314100000000, -0.0000221800000000, 0.0017133300000000 ] - [ -0.0000957500000000, 0.0011622200000000, 0.0012745900000000 ] - [ 0.0002018100000000, 0.0001180600000000, 0.0016648300000000 ] - [ -0.0712476800000000, -0.0031749000000000, 0.0716982700000000 ] - [ 0.0023240900000000, 0.0000464600000000, 0.0001240600000000 ] - [ -0.0028324500000000, 0.0006952900000000, -0.0065732800000000 ] - [ 0.0012719500000000, -0.0000905700000000, 0.0015293300000000 ] - [ -0.1108059300000000, -0.0981037000000000, -0.0800069300000000 ] - [ 0.0051255500000000, 0.0016415700000000, 0.0015182000000000 ] - [ 0.0007410600000000, 0.0000907900000000, -0.0012769100000000 ] - [ 0.0018933900000000, 0.0009399600000000, 0.0009203400000000 ] - [ -0.0001826700000000, -0.0024118800000000, -0.0036681600000000 ] - [ 0.0022143500000000, -0.0005956500000000, 0.0013603100000000 ] - [ 0.0019939900000000, 0.0024313400000000, -0.0011114200000000 ] - [ 0.0015162600000000, -0.0005325300000000, 0.0003242800000000 ] - [ -0.0003527900000000, 0.0047368800000000, 0.0035610700000000 ] - [ 0.0007648100000000, 0.0003426300000000, 0.0000323100000000 ] - [ -0.0013756500000000, 0.0015747800000000, -0.0045699300000000 ] - [ 0.0042905600000000, -0.0016357100000000, 0.0038031900000000 ] - [ 0.0004706400000000, 0.0025743200000000, -0.0017933700000000 ] - [ 0.0026734100000000, 0.0010916600000000, 0.0026003600000000 ] - [ -0.0016650800000000, 0.0006524800000000, 0.0002526000000000 ] - [ 0.0013833500000000, -0.0009037500000000, 0.0013527400000000 ] - [ 0.0051514500000000, -0.0011452300000000, -0.0010259900000000 ] - [ 0.0000789800000000, -0.0043540200000000, -0.0008209900000000 ] - [ 0.0092243000000000, 0.0053580000000000, 0.0069425400000000 ] - [ -0.0013290700000000, -0.0000796000000000, -0.0008301500000000 ] - [ 0.0031755300000000, 0.0031399100000000, 0.0020560300000000 ] - [ -0.0014807100000000, 0.0000006100000000, -0.0010493300000000 ] - [ -0.0022878200000000, 0.0041793100000000, -0.0024077700000000 ] - [ -0.0035462300000000, -0.0010216100000000, 0.0015979600000000 ] - [ -0.0009803800000000, 0.0000968300000000, 0.0008550800000000 ] - [ -0.0013052000000000, 0.0017211400000000, -0.0030325800000000 ] - [ 0.4453496100000000, 0.0679989300000000, 0.0000844000000000 ] - [ -0.0074258100000000, -0.0015394500000000, -0.0026257200000000 ] - [ 0.0082019700000000, 0.0031467000000000, 0.0033188000000000 ] - [ -0.0047621000000000, 0.0016523400000000, -0.0000084600000000 ] - [ -0.0042497500000000, 0.0026656000000000, -0.0088013200000000 ] - [ 0.0051397700000000, 0.0039234800000000, 0.0043066300000000 ] - [ -0.0130712700000000, 0.0039668700000000, 0.0002268800000000 ] - [ -0.0990323400000000, -0.0354450100000000, -0.0121657300000000 ] - [ 0.0016180900000000, 0.0003537200000000, 0.0063698800000000 ] - [ -0.0029614100000000, -0.0032170600000000, -0.0023315200000000 ] - [ -0.0048252400000000, -0.0022256700000000, 0.0032971800000000 ] - [ -0.0047626700000000, -0.0002909900000000, -0.0011854000000000 ] - [ -0.0007080600000000, -0.0050483600000000, -0.0001139500000000 ] - [ -0.0020831600000000, 0.0005237400000000, -0.0007645800000000 ] - [ 0.0031422600000000, 0.0021226100000000, 0.0083881600000000 ] - [ -0.0051792900000000, 0.0017014500000000, -0.0051432900000000 ] - [ -0.0182079600000000, -0.0128447400000000, -0.0155581500000000 ] - [ -0.0083194200000000, 0.0037743400000000, 0.0061136400000000 ] - [ 0.0173604900000000, -0.0109722800000000, 0.0091813400000000 ] - [ -0.0047577400000000, -0.0004972100000000, -0.0012023000000000 ] - [ 0.0079294500000000, -0.0112282100000000, 0.0128956600000000 ] - [ -0.0054075600000000, 0.0006240300000000, -0.0019856200000000 ] - [ -0.0011323100000000, 0.0007306300000000, 0.0009001700000000 ] - [ -0.0010617500000000, -0.0070614800000000, -0.0098614200000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0269664700000000, 0.3061326900000000, -0.0906601800000000 ] - [ -0.0002808100000000, 0.0009766100000000, -0.0002469400000000 ] - [ -0.0000611700000000, -0.0012013000000000, -0.0004878000000000 ] - [ -0.0006006000000000, -0.0015983500000000, -0.0010182700000000 ] - [ 0.0005895600000000, 0.0020474300000000, -0.0004975300000000 ] - [ -0.0055141900000000, 0.0126860000000000, -0.0063117600000000 ] - [ -0.0000451900000000, -0.0000303000000000, -0.0009964800000000 ] - [ -0.0011466200000000, 0.0002072500000000, -0.0004183600000000 ] - [ -0.0026925100000000, -0.0073743100000000, -0.0021973800000000 ] - [ -0.0000112200000000, -0.0001748100000000, 0.0003174600000000 ] - [ 0.0036467000000000, -0.0008178500000000, -0.0004234500000000 ] - [ 0.0000679000000000, 0.0013442200000000, -0.0010013300000000 ] - [ -0.0311252800000000, 0.0578808300000000, 0.0070483200000000 ] - [ -0.0033493200000000, 0.0024491900000000, 0.0012437300000000 ] - [ -0.0027511800000000, -0.0013888000000000, 0.0022620900000000 ] - [ -0.0024812900000000, -0.0012648600000000, -0.0000373600000000 ] - [ 0.0060223800000000, -0.0104562700000000, 0.0011910700000000 ] - [ 0.0010494700000000, -0.0010826500000000, -0.0007176500000000 ] - [ 0.0002626600000000, 0.0005300400000000, -0.0001442100000000 ] - [ -0.0018196100000000, -0.0007515000000000, 0.0005695000000000 ] - [ -0.0089775500000000, 0.0060194000000000, 0.0041794000000000 ] - [ 0.0023778700000000, 0.0017665300000000, 0.0000321400000000 ] - [ -0.0006808700000000, -0.0011190500000000, 0.0005890200000000 ] - [ 0.0012376700000000, 0.0004459700000000, -0.0007674900000000 ] - [ -0.0020598700000000, -0.0111706300000000, -0.0056145900000000 ] - [ -0.0007525400000000, -0.0002151200000000, -0.0006209300000000 ] - [ -0.0016279400000000, 0.0052363000000000, -0.0053965700000000 ] - [ 0.0001877500000000, 0.0004222200000000, 0.0000668900000000 ] - [ 0.0005068300000000, 0.0017132300000000, 0.0022666400000000 ] - [ 0.0035715100000000, 0.0048487200000000, 0.0039187800000000 ] - [ -0.0007924300000000, -0.0012972300000000, 0.0006934300000000 ] - [ -0.0003502000000000, -0.0005058200000000, -0.0007493700000000 ] - [ 0.0011230100000000, -0.0027668400000000, 0.0013336900000000 ] - [ -0.0002432100000000, -0.0002711400000000, -0.0002430200000000 ] - [ 0.0053561400000000, 0.0596535400000000, -0.0116840200000000 ] - [ -0.0004188300000000, 0.0001308200000000, -0.0003970300000000 ] - [ -0.0032270000000000, 0.0054992400000000, 0.0077326400000000 ] - [ -0.0004699700000000, 0.0001095500000000, -0.0003691600000000 ] - [ 0.0945735400000000, 0.2005063400000000, 0.1253805900000000 ] - [ -0.0000843800000000, -0.0003747300000000, -0.0006469500000000 ] - [ 0.0020196000000000, -0.0047413200000000, 0.0006360600000000 ] - [ -0.0005912700000000, -0.0010520000000000, -0.0000182500000000 ] - [ 0.0007738600000000, 0.0012122200000000, 0.0013302900000000 ] - [ -0.0002324200000000, -0.0006097600000000, -0.0001456700000000 ] - [ -0.0020711200000000, -0.0063739400000000, 0.0036231300000000 ] - [ -0.0000372300000000, -0.0004421000000000, 0.0001823800000000 ] - [ 0.0009996800000000, -0.0091627200000000, -0.0050544800000000 ] - [ -0.0003880000000000, 0.0003230800000000, -0.0002372700000000 ] - [ 0.0008930200000000, -0.0001113300000000, 0.0012136500000000 ] - [ -0.0001993200000000, 0.0005537100000000, -0.0004639700000000 ] - [ -0.0009732500000000, -0.0012503100000000, 0.0028986700000000 ] - [ -0.0007169500000000, -0.0003490000000000, -0.0000258700000000 ] - [ 0.0052082900000000, -0.0114102300000000, 0.0101999800000000 ] - [ -0.0008876300000000, 0.0001229700000000, -0.0001542100000000 ] - [ 0.0007128400000000, -0.0027162500000000, -0.0004052400000000 ] - [ 0.0007338400000000, -0.0041071600000000, -0.0018595000000000 ] - [ -0.0064728000000000, 0.0047053300000000, 0.0075557800000000 ] - [ 0.0011071500000000, -0.0000117800000000, -0.0000824400000000 ] - [ -0.0009337000000000, 0.0027326300000000, 0.0068903500000000 ] - [ 0.0007336600000000, 0.0000168700000000, -0.0000966700000000 ] - [ -0.0102333200000000, 0.0023447000000000, -0.0046442300000000 ] - [ 0.0002607700000000, -0.0000276700000000, 0.0002341300000000 ] - [ -0.0008070900000000, 0.0000481600000000, 0.0000627000000000 ] - [ -0.0007376100000000, 0.0002517200000000, -0.0001782200000000 ] - [ -0.0599229200000000, -0.6537744900000000, -0.0215407600000000 ] - [ 0.0021014500000000, -0.0007844200000000, -0.0006168800000000 ] - [ -0.0056718800000000, 0.0204841400000000, 0.0087052400000000 ] - [ 0.0008367100000000, 0.0019473300000000, 0.0010188300000000 ] - [ -0.0010860700000000, -0.0001678100000000, 0.0032475100000000 ] - [ 0.0006960300000000, 0.0005378100000000, -0.0010082700000000 ] - [ 0.0026197900000000, -0.0075959300000000, -0.0031262500000000 ] - [ -0.0100372300000000, -0.0202897400000000, -0.0013140800000000 ] - [ 0.0025504600000000, 0.0016128400000000, 0.0004498900000000 ] - [ -0.0007286900000000, 0.0014286600000000, 0.0022458700000000 ] - [ 0.0016353800000000, 0.0079800100000000, -0.0040100600000000 ] - [ -0.0002293100000000, 0.0014302700000000, 0.0010936000000000 ] - [ -0.0056249400000000, 0.0141714900000000, -0.0025692500000000 ] - [ -0.0000328300000000, -0.0001975700000000, 0.0015659300000000 ] - [ 0.0026773200000000, 0.0006104400000000, -0.0069757300000000 ] - [ 0.0022753300000000, 0.0002398800000000, -0.0007041200000000 ] - [ 0.0230900800000000, 0.0119541900000000, 0.0138514600000000 ] - [ -0.0003875300000000, -0.0000054100000000, 0.0002163200000000 ] - [ 0.0298214700000000, 0.0242049500000000, -0.0272027700000000 ] - [ 0.0009351400000000, -0.0005207500000000, 0.0010638700000000 ] - [ 0.0032096400000000, 0.0006718500000000, -0.0134143700000000 ] - [ 0.0010983800000000, 0.0007437700000000, 0.0013487100000000 ] - [ -0.0027694900000000, -0.0003126900000000, -0.0015987500000000 ] - [ 0.0027399800000000, -0.0010592100000000, 0.0006354100000000 ]- atom: 65 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0251028100000000, -0.2861926800000000, 0.0825945700000000 ] - [ 0.0004885000000000, 0.0002040400000000, 0.0001603800000000 ] - [ -0.0001540400000000, 0.0011965700000000, 0.0007663100000000 ] - [ 0.0003891100000000, 0.0015927700000000, 0.0013025100000000 ] - [ -0.0003834500000000, -0.0020354300000000, 0.0002134200000000 ] - [ 0.0057510200000000, -0.0126283900000000, 0.0060386100000000 ] - [ 0.0002506200000000, 0.0000208400000000, 0.0006992100000000 ] - [ 0.0013689600000000, -0.0002248800000000, 0.0001418300000000 ] - [ 0.0024066200000000, 0.0073889900000000, 0.0024534900000000 ] - [ -0.0001973800000000, 0.0001800600000000, -0.0000396200000000 ] - [ -0.0014577800000000, 0.0043234600000000, -0.0016332800000000 ] - [ 0.0021281100000000, 0.0021658200000000, -0.0010602800000000 ] - [ 0.0287919400000000, -0.0539368800000000, -0.0050893400000000 ] - [ 0.0011303600000000, 0.0010582600000000, 0.0008107700000000 ] - [ 0.0005678200000000, -0.0021133000000000, -0.0002084300000000 ] - [ 0.0002535400000000, -0.0022378400000000, 0.0020803700000000 ] - [ -0.0036473100000000, 0.0086701700000000, -0.0026717400000000 ] - [ 0.0014157300000000, -0.0008486500000000, -0.0006996700000000 ] - [ -0.0027191600000000, -0.0024501800000000, 0.0015443800000000 ] - [ -0.0006442900000000, -0.0011707400000000, 0.0008420800000000 ] - [ 0.0064739600000000, -0.0040796200000000, -0.0027339800000000 ] - [ -0.0047413400000000, 0.0001313300000000, 0.0013653400000000 ] - [ 0.0031520900000000, 0.0030595000000000, -0.0020012600000000 ] - [ 0.0012207000000000, 0.0014817600000000, -0.0006476900000000 ] - [ 0.0010193100000000, 0.0112127500000000, 0.0045774400000000 ] - [ -0.0002701000000000, 0.0001799100000000, -0.0004780300000000 ] - [ 0.0026189600000000, -0.0052269500000000, 0.0064358400000000 ] - [ 0.0008361400000000, -0.0004580800000000, 0.0010250400000000 ] - [ 0.0005122300000000, -0.0016659900000000, -0.0011609600000000 ] - [ -0.0025205400000000, -0.0047638500000000, -0.0027698000000000 ] - [ -0.0002237000000000, 0.0013368000000000, -0.0018205200000000 ] - [ -0.0006769000000000, 0.0005431300000000, -0.0003582000000000 ] - [ -0.0008663600000000, 0.0028697800000000, -0.0006681300000000 ] - [ 0.0004883500000000, 0.0003779600000000, 0.0009202300000000 ] - [ -0.0050837200000000, -0.0592092100000000, 0.0087931700000000 ] - [ 0.0001634500000000, -0.0000238400000000, -0.0002980900000000 ] - [ 0.0029862600000000, -0.0056351900000000, -0.0084473900000000 ] - [ 0.0002118400000000, -0.0002167100000000, -0.0003258900000000 ] - [ -0.0995557600000000, -0.2073117500000000, -0.1336952900000000 ] - [ 0.0007677500000000, 0.0000884900000000, 0.0001423100000000 ] - [ -0.0022065400000000, 0.0035554300000000, -0.0005526900000000 ] - [ 0.0003592600000000, -0.0001178200000000, 0.0001002800000000 ] - [ -0.0005629500000000, -0.0024015600000000, -0.0014130700000000 ] - [ 0.0004382800000000, -0.0005703300000000, 0.0000576300000000 ] - [ 0.0023393300000000, 0.0062380000000000, -0.0028998700000000 ] - [ 0.0002749600000000, 0.0003278800000000, 0.0005209400000000 ] - [ -0.0011782300000000, 0.0103017900000000, 0.0051147500000000 ] - [ 0.0001725200000000, 0.0008475000000000, 0.0003158800000000 ] - [ -0.0002017400000000, 0.0004017000000000, -0.0017222400000000 ] - [ 0.0008742700000000, -0.0002631900000000, -0.0000427400000000 ] - [ 0.0003154900000000, 0.0015345100000000, -0.0024000700000000 ] - [ 0.0000123900000000, 0.0006199500000000, 0.0005181300000000 ] - [ -0.0059112200000000, 0.0111380200000000, -0.0097100900000000 ] - [ 0.0001935300000000, -0.0003988800000000, 0.0006467500000000 ] - [ 0.0015097100000000, -0.0007927000000000, -0.0016481800000000 ] - [ 0.0013858500000000, 0.0005898600000000, -0.0001896900000000 ] - [ 0.0076688500000000, -0.0049513800000000, -0.0081188200000000 ] - [ 0.0000519500000000, -0.0002412000000000, -0.0003893300000000 ] - [ 0.0020591700000000, -0.0024617100000000, -0.0072889400000000 ] - [ 0.0004250100000000, 0.0002348000000000, -0.0003731300000000 ] - [ 0.0090312200000000, -0.0025904400000000, 0.0050716400000000 ] - [ -0.0014119000000000, -0.0002304200000000, 0.0002346800000000 ] - [ -0.0003522600000000, 0.0002110800000000, 0.0004141500000000 ] - [ -0.0004094400000000, 0.0000139300000000, 0.0006560400000000 ] - [ 0.0691386200000000, 0.6398192000000000, 0.0382050300000000 ] - [ -0.0002453500000000, 0.0000547500000000, -0.0011952800000000 ] - [ 0.0066152300000000, -0.0178848200000000, -0.0063735100000000 ] - [ -0.0000915200000000, 0.0007423100000000, 0.0014172500000000 ] - [ 0.0003416800000000, 0.0028634400000000, -0.0056376100000000 ] - [ -0.0014649300000000, 0.0021596200000000, -0.0014275400000000 ] - [ -0.0033493800000000, 0.0048832300000000, 0.0006908300000000 ] - [ 0.0091828200000000, 0.0174301400000000, -0.0011288800000000 ] - [ -0.0017961600000000, -0.0043149300000000, 0.0020080200000000 ] - [ 0.0014948300000000, -0.0041199200000000, 0.0001971000000000 ] - [ -0.0035278500000000, -0.0072629800000000, 0.0058013800000000 ] - [ -0.0015500600000000, -0.0007014500000000, 0.0007195700000000 ] - [ 0.0037773600000000, -0.0148799100000000, 0.0043734700000000 ] - [ -0.0018053000000000, -0.0005306600000000, 0.0002702900000000 ] - [ -0.0008471100000000, 0.0001141100000000, 0.0051639600000000 ] - [ -0.0004050600000000, 0.0004872200000000, -0.0011060500000000 ] - [ -0.0240113100000000, -0.0126615100000000, -0.0157445700000000 ] - [ -0.0004848600000000, -0.0007336200000000, -0.0019979300000000 ] - [ -0.0288520400000000, -0.0248649700000000, 0.0287581100000000 ] - [ -0.0000517800000000, -0.0002476100000000, 0.0007323300000000 ] - [ -0.0024080400000000, 0.0001421100000000, 0.0153931700000000 ] - [ -0.0002122100000000, 0.0000260600000000, 0.0004580200000000 ] - [ 0.0018846500000000, 0.0010586100000000, -0.0001783800000000 ] - [ -0.0035640300000000, 0.0017745300000000, -0.0024004900000000 ]- atom: 65 displacement: [ -0.0037575653796767, 0.0000000000000000, 0.0092671841687459 ] forces: - [ -0.0168025000000000, -0.0743491000000000, 0.0784176200000000 ] - [ 0.0005505900000000, 0.0008100800000000, -0.0002759200000000 ] - [ 0.0008050600000000, -0.0008475200000000, -0.0030408700000000 ] - [ -0.0008339100000000, -0.0004336200000000, 0.0000300400000000 ] - [ 0.0000854600000000, -0.0003748700000000, 0.0012049500000000 ] - [ 0.0075746700000000, 0.0070563900000000, -0.0021094100000000 ] - [ 0.0001474800000000, -0.0005644000000000, -0.0017873900000000 ] - [ -0.0064086700000000, -0.0033241400000000, -0.0111080800000000 ] - [ -0.0034935900000000, 0.0008963600000000, 0.0030438200000000 ] - [ 0.0006988300000000, 0.0000795700000000, -0.0000266900000000 ] - [ -0.0001837700000000, 0.0016329600000000, -0.0017475200000000 ] - [ 0.0007663400000000, 0.0017412600000000, -0.0022922000000000 ] - [ -0.0651174100000000, 0.0204223400000000, 0.0452954700000000 ] - [ -0.0002563300000000, 0.0020414600000000, 0.0015839100000000 ] - [ 0.0015987600000000, -0.0027256500000000, -0.0054294700000000 ] - [ -0.0023784500000000, -0.0014137300000000, 0.0001543100000000 ] - [ -0.0085129500000000, 0.0111131100000000, 0.0085594000000000 ] - [ 0.0022494500000000, -0.0014442600000000, -0.0011012400000000 ] - [ 0.0001896400000000, 0.0000931200000000, -0.0014092300000000 ] - [ -0.0045812600000000, -0.0037645000000000, 0.0000862300000000 ] - [ -0.0039120000000000, 0.0033898100000000, 0.0053539400000000 ] - [ 0.0083329100000000, -0.0017995400000000, -0.0024842800000000 ] - [ 0.0034435500000000, 0.0028652000000000, -0.0039110000000000 ] - [ 0.0003906700000000, 0.0005037500000000, -0.0004142000000000 ] - [ -0.0006843600000000, 0.0021356500000000, 0.0054240200000000 ] - [ -0.0001190600000000, 0.0002090400000000, 0.0000754100000000 ] - [ -0.0018568700000000, 0.0009543700000000, -0.0040852600000000 ] - [ 0.0002705100000000, -0.0005608900000000, -0.0058122900000000 ] - [ 0.0028370100000000, 0.0001383700000000, 0.0025699000000000 ] - [ 0.0054186300000000, 0.0064010900000000, 0.0144815000000000 ] - [ -0.0006311900000000, 0.0016888400000000, -0.0053565100000000 ] - [ -0.0007593500000000, 0.0000057900000000, -0.0010544000000000 ] - [ 0.0010755600000000, -0.0006064900000000, -0.0029428900000000 ] - [ -0.0005565900000000, 0.0000877300000000, 0.0001734800000000 ] - [ -0.1000788300000000, -0.0073610700000000, 0.3524641200000000 ] - [ 0.0003434800000000, 0.0000872200000000, -0.0006792700000000 ] - [ 0.0040872900000000, -0.0004958000000000, -0.0140657100000000 ] - [ -0.0006345100000000, -0.0000136600000000, 0.0000954500000000 ] - [ 0.0335536100000000, 0.0851617800000000, 0.1214932300000000 ] - [ 0.0011800600000000, -0.0000597500000000, -0.0005587100000000 ] - [ 0.0015226000000000, -0.0001108000000000, 0.0026029700000000 ] - [ -0.0001666600000000, 0.0000831800000000, 0.0004835900000000 ] - [ 0.0057138300000000, -0.0053012100000000, -0.0105985800000000 ] - [ -0.0003787400000000, -0.0006527000000000, 0.0001439800000000 ] - [ -0.0022813600000000, -0.0022731300000000, 0.0071564900000000 ] - [ 0.0003304600000000, -0.0002483600000000, 0.0003462200000000 ] - [ -0.0002428400000000, -0.0014961100000000, -0.0028309300000000 ] - [ -0.0004585300000000, 0.0008632600000000, -0.0007005700000000 ] - [ 0.0035747700000000, -0.0011871000000000, -0.0058351000000000 ] - [ -0.0000577700000000, 0.0003043100000000, 0.0003602200000000 ] - [ 0.0078984400000000, 0.0097209200000000, 0.0060795500000000 ] - [ -0.0003023000000000, 0.0000324300000000, 0.0005789700000000 ] - [ -0.0003503400000000, 0.0007868800000000, -0.0017461800000000 ] - [ -0.0009201500000000, 0.0002326500000000, -0.0003954900000000 ] - [ 0.0049317100000000, -0.0009740000000000, 0.0006336700000000 ] - [ -0.0019816800000000, -0.0026381200000000, 0.0005511300000000 ] - [ -0.0036444700000000, 0.0081951700000000, 0.0082238800000000 ] - [ 0.0009019100000000, -0.0000701400000000, -0.0003154600000000 ] - [ -0.0001624200000000, 0.0096809100000000, 0.0021926800000000 ] - [ 0.0003111100000000, 0.0000396100000000, -0.0001028300000000 ] - [ 0.0029371500000000, -0.0016972000000000, -0.0005166700000000 ] - [ -0.0018732100000000, -0.0003900700000000, 0.0014959300000000 ] - [ -0.0031108600000000, -0.0003672800000000, 0.0015507700000000 ] - [ 0.0016365200000000, 0.0002020900000000, -0.0009694900000000 ] - [ 0.1735197600000000, -0.0023927300000000, -0.6474422500000000 ] - [ -0.0006202600000000, -0.0005357600000000, -0.0006586800000000 ] - [ 0.0085016500000000, -0.0021197800000000, -0.0104006900000000 ] - [ -0.0022501100000000, 0.0008740600000000, 0.0007843200000000 ] - [ -0.0001931900000000, 0.0002739200000000, 0.0046673600000000 ] - [ 0.0037147600000000, 0.0096350500000000, 0.0118205100000000 ] - [ -0.0028641800000000, -0.0019233400000000, -0.0058464500000000 ] - [ -0.0417872000000000, -0.0155792100000000, -0.0106204300000000 ] - [ -0.0010375200000000, -0.0024459700000000, 0.0091670300000000 ] - [ 0.0020398900000000, -0.0008512800000000, 0.0019081900000000 ] - [ -0.0046258100000000, -0.0051598500000000, -0.0129309000000000 ] - [ -0.0004305700000000, 0.0002886900000000, 0.0001151000000000 ] - [ 0.0001146800000000, 0.0010905000000000, 0.0065479100000000 ] - [ 0.0001985400000000, -0.0006283800000000, 0.0019754900000000 ] - [ -0.0068094000000000, 0.0066289000000000, 0.0204777000000000 ] - [ 0.0025498500000000, 0.0006784200000000, -0.0014297300000000 ] - [ 0.0131274600000000, 0.0058775800000000, 0.0030570700000000 ] - [ -0.0032625200000000, 0.0006110200000000, 0.0046191100000000 ] - [ -0.0073233700000000, -0.0190855000000000, 0.0146462100000000 ] - [ 0.0009602100000000, -0.0006075300000000, 0.0004658800000000 ] - [ -0.0044969300000000, -0.0382286900000000, 0.0337117900000000 ] - [ 0.0001889200000000, 0.0006207200000000, 0.0014888800000000 ] - [ -0.0053581700000000, 0.0019541500000000, 0.0014203200000000 ] - [ 0.0045183800000000, -0.0010864800000000, -0.0047467100000000 ]- atom: 65 displacement: [ 0.0037575653796767, 0.0000000000000000, -0.0092671841687459 ] forces: - [ 0.0165124100000000, 0.0758424900000000, -0.0776581400000000 ] - [ -0.0003413200000000, 0.0003752000000000, 0.0001906500000000 ] - [ -0.0010290400000000, 0.0008543800000000, 0.0033253500000000 ] - [ 0.0006260800000000, 0.0004360400000000, 0.0002520400000000 ] - [ 0.0001205800000000, 0.0003796300000000, -0.0014850200000000 ] - [ -0.0073450500000000, -0.0070284700000000, 0.0017974700000000 ] - [ 0.0000679600000000, 0.0005626300000000, 0.0015045900000000 ] - [ 0.0066661100000000, 0.0033353600000000, 0.0108687900000000 ] - [ 0.0032853500000000, -0.0009049900000000, -0.0027463200000000 ] - [ -0.0009091500000000, -0.0000846200000000, 0.0003116300000000 ] - [ 0.0023991100000000, 0.0018763900000000, -0.0003085100000000 ] - [ 0.0014246000000000, 0.0017693100000000, 0.0002371100000000 ] - [ 0.0649186100000000, -0.0174751100000000, -0.0429011400000000 ] - [ -0.0019493300000000, 0.0014668000000000, 0.0004743100000000 ] - [ -0.0038409500000000, -0.0007690900000000, 0.0075030000000000 ] - [ 0.0001812600000000, -0.0020946400000000, 0.0019012800000000 ] - [ 0.0109576000000000, -0.0130209000000000, -0.0099818800000000 ] - [ 0.0002105900000000, -0.0004835700000000, -0.0003112700000000 ] - [ -0.0026379700000000, -0.0020167400000000, 0.0028218000000000 ] - [ 0.0021104600000000, 0.0018407400000000, 0.0013311000000000 ] - [ 0.0014252300000000, -0.0014480800000000, -0.0039132600000000 ] - [ -0.0106972100000000, 0.0037082000000000, 0.0038570400000000 ] - [ -0.0009906400000000, -0.0009495000000000, 0.0024998200000000 ] - [ 0.0020706100000000, 0.0014239900000000, -0.0009998000000000 ] - [ -0.0003292300000000, -0.0021630200000000, -0.0065435700000000 ] - [ -0.0009064000000000, -0.0002492600000000, -0.0011800100000000 ] - [ 0.0028899400000000, -0.0009789300000000, 0.0051739800000000 ] - [ 0.0007427300000000, 0.0005305300000000, 0.0069173900000000 ] - [ -0.0018053200000000, -0.0000965500000000, -0.0014513200000000 ] - [ -0.0044027700000000, -0.0063573600000000, -0.0133574100000000 ] - [ -0.0003981400000000, -0.0016499600000000, 0.0042635000000000 ] - [ -0.0002629400000000, 0.0000325100000000, -0.0000495400000000 ] - [ -0.0008171800000000, 0.0007151200000000, 0.0036349100000000 ] - [ 0.0008077200000000, 0.0000222100000000, 0.0005239200000000 ] - [ 0.0937708100000000, 0.0067317600000000, -0.3289168200000000 ] - [ -0.0005969100000000, 0.0000222500000000, -0.0000107500000000 ] - [ -0.0043867100000000, 0.0003546200000000, 0.0134839300000000 ] - [ 0.0003797100000000, -0.0000952900000000, -0.0007875100000000 ] - [ -0.0345037600000000, -0.0871999600000000, -0.1221244900000000 ] - [ -0.0004948800000000, -0.0002255600000000, 0.0000525900000000 ] - [ -0.0017323600000000, -0.0010892800000000, -0.0024987700000000 ] - [ -0.0000408000000000, -0.0012672200000000, -0.0004009500000000 ] - [ -0.0055561300000000, 0.0041530600000000, 0.0105842700000000 ] - [ 0.0005890400000000, -0.0005302100000000, -0.0002282800000000 ] - [ 0.0025147500000000, 0.0021295300000000, -0.0064372000000000 ] - [ -0.0000759200000000, 0.0001365800000000, 0.0003417700000000 ] - [ 0.0000658600000000, 0.0026805900000000, 0.0028990700000000 ] - [ 0.0002451400000000, 0.0003184400000000, 0.0007849700000000 ] - [ -0.0028820300000000, 0.0014660100000000, 0.0053513200000000 ] - [ 0.0007388600000000, -0.0000183300000000, -0.0008648700000000 ] - [ -0.0086015400000000, -0.0094253500000000, -0.0055654600000000 ] - [ -0.0003765500000000, 0.0002545300000000, -0.0000713600000000 ] - [ -0.0003183600000000, -0.0010890500000000, 0.0022524600000000 ] - [ 0.0002357300000000, -0.0005180600000000, 0.0009007900000000 ] - [ -0.0027377400000000, -0.0025341700000000, -0.0026841200000000 ] - [ 0.0041913400000000, -0.0008755200000000, -0.0026070900000000 ] - [ 0.0048534900000000, -0.0085750200000000, -0.0087531400000000 ] - [ 0.0002523000000000, -0.0001847900000000, -0.0001588600000000 ] - [ 0.0013146100000000, -0.0093565400000000, -0.0026476700000000 ] - [ 0.0008406500000000, 0.0002159600000000, -0.0003748700000000 ] - [ -0.0040918100000000, 0.0014359500000000, 0.0010084200000000 ] - [ 0.0007217100000000, 0.0001355900000000, -0.0010210600000000 ] - [ 0.0019550400000000, 0.0006199900000000, -0.0010798800000000 ] - [ -0.0027923300000000, 0.0000527600000000, 0.0014404200000000 ] - [ -0.1656997700000000, 0.0045491400000000, 0.6199658500000000 ] - [ 0.0024623000000000, -0.0001915900000000, -0.0011567400000000 ] - [ -0.0077382600000000, 0.0048089600000000, 0.0128219700000000 ] - [ 0.0030051500000000, 0.0018238700000000, 0.0016475600000000 ] - [ -0.0005747300000000, 0.0024172500000000, -0.0071028900000000 ] - [ -0.0044294800000000, -0.0069680200000000, -0.0142624900000000 ] - [ 0.0021147300000000, -0.0007719000000000, 0.0033925000000000 ] - [ 0.0411177200000000, 0.0128278300000000, 0.0082472700000000 ] - [ 0.0018055400000000, -0.0002470700000000, -0.0067453800000000 ] - [ -0.0012944200000000, -0.0018378200000000, 0.0005288000000000 ] - [ 0.0027836600000000, 0.0058739600000000, 0.0146872300000000 ] - [ -0.0014185700000000, 0.0004396100000000, 0.0017008200000000 ] - [ -0.0019706500000000, -0.0018121400000000, -0.0047384100000000 ] - [ -0.0020314000000000, -0.0000948400000000, -0.0001650300000000 ] - [ 0.0086959100000000, -0.0059449600000000, -0.0224204500000000 ] - [ -0.0007097400000000, 0.0000451600000000, -0.0003829000000000 ] - [ -0.0140590600000000, -0.0066657500000000, -0.0048096300000000 ] - [ 0.0023979300000000, -0.0013650500000000, -0.0063962200000000 ] - [ 0.0082811500000000, 0.0185371400000000, -0.0128455000000000 ] - [ -0.0000906700000000, -0.0001535100000000, 0.0013307800000000 ] - [ 0.0053607300000000, 0.0388012500000000, -0.0316858900000000 ] - [ 0.0006755200000000, 0.0001382200000000, 0.0003011900000000 ] - [ 0.0044701700000000, -0.0011837700000000, -0.0032302300000000 ] - [ -0.0053892900000000, 0.0018500000000000, 0.0029484800000000 ]- atom: 67 displacement: [ 0.0099999908936393, 0.0000000000000000, -0.0000134954485574 ] forces: - [ 0.0027241000000000, 0.0004753900000000, -0.0017713500000000 ] - [ -0.0017414400000000, 0.0004237300000000, 0.0005533900000000 ] - [ 0.0035501600000000, 0.0027009100000000, 0.0062040200000000 ] - [ -0.0020937100000000, -0.0009350900000000, -0.0020732200000000 ] - [ -0.0020897700000000, 0.0005994700000000, -0.0012919400000000 ] - [ 0.0063456100000000, -0.0007619200000000, 0.0028480500000000 ] - [ -0.0018984600000000, -0.0008225400000000, -0.0015838900000000 ] - [ 0.0048273900000000, 0.0057353900000000, 0.0064114600000000 ] - [ 0.0649946100000000, -0.0067012000000000, 0.0052648800000000 ] - [ -0.0030996600000000, 0.0006394300000000, -0.0007694400000000 ] - [ -0.0029469100000000, 0.0020454400000000, -0.0021984200000000 ] - [ 0.0077021000000000, 0.0012263000000000, 0.0010906700000000 ] - [ 0.0106518600000000, 0.0043257100000000, 0.0001694900000000 ] - [ -0.0059791600000000, 0.0014777800000000, 0.0006986900000000 ] - [ 0.0013271500000000, -0.0013596500000000, 0.0022361900000000 ] - [ -0.0049489900000000, -0.0016084000000000, 0.0000374200000000 ] - [ 0.1959935500000000, -0.1546791000000000, -0.0766055200000000 ] - [ -0.0037833100000000, 0.0009689000000000, 0.0002659600000000 ] - [ -0.0030260900000000, -0.0017914500000000, 0.0005568700000000 ] - [ 0.0013627500000000, 0.0010323300000000, 0.0011663100000000 ] - [ -0.0039911700000000, 0.0025265700000000, 0.0006695000000000 ] - [ 0.0016384500000000, -0.0060598900000000, 0.0022745600000000 ] - [ 0.0030865100000000, 0.0003873000000000, 0.0005393000000000 ] - [ -0.0001346200000000, 0.0005541400000000, -0.0015795900000000 ] - [ 0.0536172000000000, 0.0025720700000000, 0.0294041000000000 ] - [ -0.0025877000000000, -0.0000353000000000, -0.0015667200000000 ] - [ -0.0008825100000000, 0.0003879700000000, -0.0017682900000000 ] - [ 0.0015976600000000, 0.0001585000000000, 0.0050132400000000 ] - [ -0.0011398500000000, -0.0001054500000000, -0.0005351900000000 ] - [ 0.0042846900000000, -0.0022902500000000, 0.0004800500000000 ] - [ -0.0003509100000000, -0.0030187400000000, 0.0120849600000000 ] - [ -0.0027130900000000, 0.0008050300000000, -0.0045531600000000 ] - [ -0.0011225300000000, -0.0002544200000000, -0.0000159200000000 ] - [ 0.0032217200000000, 0.0023138300000000, -0.0033541500000000 ] - [ 0.0000314700000000, 0.0058147700000000, -0.0030218700000000 ] - [ -0.0022600200000000, -0.0008123900000000, 0.0004486600000000 ] - [ 0.0005207600000000, 0.0004537300000000, 0.0007595000000000 ] - [ -0.0007214900000000, -0.0004769300000000, -0.0020886400000000 ] - [ -0.0006923900000000, 0.0025960800000000, -0.0033356300000000 ] - [ -0.0018633700000000, -0.0019188000000000, -0.0003332500000000 ] - [ -0.0040469100000000, -0.0023403100000000, 0.0005010100000000 ] - [ -0.0120054000000000, 0.0171591400000000, -0.0063253100000000 ] - [ -0.0002513700000000, 0.0012327700000000, 0.0016566700000000 ] - [ -0.0010264000000000, -0.0023576100000000, -0.0022735400000000 ] - [ -0.0034921300000000, 0.0001323300000000, -0.0016009100000000 ] - [ -0.0151016600000000, -0.0006610200000000, 0.0159622400000000 ] - [ -0.0012543200000000, 0.0000767800000000, -0.0012547800000000 ] - [ 0.0005581400000000, 0.0005427100000000, 0.0009713900000000 ] - [ -0.0001882300000000, 0.0001522600000000, 0.0003213400000000 ] - [ -0.0008105900000000, 0.0019882400000000, -0.0029360600000000 ] - [ -0.0077519000000000, -0.0012730600000000, -0.0012199000000000 ] - [ -0.0206399800000000, -0.0084278900000000, -0.0081810800000000 ] - [ -0.0012924800000000, 0.0006109400000000, -0.0011283600000000 ] - [ -0.0001676500000000, 0.0003419800000000, -0.0001874500000000 ] - [ -0.0069638400000000, -0.0023488100000000, -0.0015896900000000 ] - [ 0.1427997200000000, 0.0571976700000000, 0.0157810400000000 ] - [ -0.0020575900000000, -0.0009218800000000, 0.0010902700000000 ] - [ 0.0016958000000000, -0.0002109000000000, 0.0000726800000000 ] - [ 0.0024912000000000, 0.0062787000000000, -0.0050971100000000 ] - [ 0.0036068300000000, -0.0007687100000000, 0.0011920700000000 ] - [ 0.0009929100000000, 0.0004862900000000, 0.0015837700000000 ] - [ -0.0006815200000000, -0.0020888900000000, -0.0024754100000000 ] - [ 0.0012982100000000, -0.0003388200000000, 0.0000499200000000 ] - [ -0.0037121000000000, 0.0059719500000000, 0.0070482200000000 ] - [ -0.0069079300000000, -0.0065171300000000, 0.0047403800000000 ] - [ 0.0060562800000000, 0.0001007100000000, -0.0016547200000000 ] - [ -0.5201473200000000, 0.1093832300000000, 0.0291192900000000 ] - [ 0.0089975100000000, 0.0004250400000000, 0.0025112500000000 ] - [ 0.0039562900000000, 0.0018367900000000, 0.0018831900000000 ] - [ -0.0044850700000000, -0.0034908000000000, -0.0067807300000000 ] - [ 0.0053231300000000, -0.0020370700000000, 0.0004974700000000 ] - [ -0.0146838800000000, 0.0020057100000000, -0.0026461100000000 ] - [ -0.0074403400000000, -0.0024874900000000, -0.0121733800000000 ] - [ 0.0046872300000000, -0.0010605700000000, 0.0064235200000000 ] - [ 0.0117071500000000, 0.0033533100000000, 0.0033660800000000 ] - [ 0.0984919200000000, -0.0090331500000000, -0.0035806700000000 ] - [ 0.0029491700000000, 0.0003554800000000, 0.0026711300000000 ] - [ -0.0064451700000000, -0.0014413200000000, 0.0030368300000000 ] - [ -0.0003109100000000, -0.0018172700000000, -0.0029521600000000 ] - [ 0.0042694700000000, 0.0014704900000000, 0.0022502200000000 ] - [ 0.0050419800000000, -0.0020300200000000, 0.0040829900000000 ] - [ -0.0006248300000000, 0.0071597300000000, -0.0122124000000000 ] - [ -0.0050707900000000, 0.0033892900000000, 0.0031036000000000 ] - [ 0.0037277500000000, 0.0000054500000000, 0.0019022300000000 ] - [ 0.0173009200000000, -0.0173608900000000, -0.0211277200000000 ] - [ 0.0105538200000000, 0.0032423700000000, 0.0062516900000000 ] - [ 0.0042426500000000, 0.0017437400000000, -0.0011333300000000 ] - [ -0.0105983500000000, -0.0142187200000000, 0.0097292100000000 ]- atom: 67 displacement: [ -0.0099999908936393, 0.0000000000000000, 0.0000134954485574 ] forces: - [ -0.0025420000000000, 0.0007206700000000, 0.0016752000000000 ] - [ 0.0019480200000000, 0.0007658700000000, -0.0006366000000000 ] - [ -0.0037551200000000, -0.0026896100000000, -0.0059079100000000 ] - [ 0.0018832600000000, 0.0009409600000000, 0.0023621200000000 ] - [ 0.0023042300000000, -0.0005934900000000, 0.0010102500000000 ] - [ -0.0060941500000000, 0.0007619300000000, -0.0031267500000000 ] - [ 0.0021115800000000, 0.0008179400000000, 0.0013007800000000 ] - [ -0.0045862700000000, -0.0056961300000000, -0.0066335800000000 ] - [ -0.0653304200000000, 0.0084691700000000, -0.0060235400000000 ] - [ 0.0028901400000000, -0.0006433900000000, 0.0010516800000000 ] - [ 0.0051469400000000, 0.0014637200000000, 0.0001448000000000 ] - [ -0.0054886100000000, 0.0022844500000000, -0.0031396500000000 ] - [ -0.0128428100000000, -0.0008036600000000, 0.0018723000000000 ] - [ 0.0037783500000000, 0.0020304800000000, 0.0013556900000000 ] - [ -0.0035443700000000, -0.0021417000000000, -0.0001774900000000 ] - [ 0.0027468600000000, -0.0018980300000000, 0.0020181700000000 ] - [ -0.1994306300000000, 0.1615093500000000, 0.0794683500000000 ] - [ 0.0062549000000000, -0.0029060600000000, -0.0016890600000000 ] - [ 0.0005667200000000, -0.0001348800000000, 0.0008563000000000 ] - [ -0.0038173800000000, -0.0029573100000000, 0.0002629800000000 ] - [ 0.0015323900000000, -0.0006030100000000, 0.0007450100000000 ] - [ -0.0040889900000000, 0.0079583000000000, -0.0008579700000000 ] - [ -0.0006158200000000, 0.0015442800000000, -0.0019641400000000 ] - [ 0.0025950400000000, 0.0013747300000000, 0.0001675700000000 ] - [ -0.0541488500000000, -0.0021641800000000, -0.0286687600000000 ] - [ 0.0015648600000000, -0.0000034400000000, 0.0004627900000000 ] - [ 0.0019060400000000, -0.0004263700000000, 0.0028730800000000 ] - [ -0.0005730200000000, -0.0001916400000000, -0.0038820500000000 ] - [ 0.0021644600000000, 0.0001454600000000, 0.0016361000000000 ] - [ -0.0032424700000000, 0.0023209500000000, 0.0006219400000000 ] - [ -0.0006853700000000, 0.0030222300000000, -0.0131797600000000 ] - [ 0.0016902300000000, -0.0007745800000000, 0.0034547800000000 ] - [ 0.0013780800000000, 0.0003661400000000, 0.0007013800000000 ] - [ -0.0029438300000000, -0.0021891300000000, 0.0040500500000000 ] - [ -0.0003113000000000, -0.0056313600000000, 0.0022791000000000 ] - [ 0.0020083500000000, 0.0009316900000000, -0.0011460500000000 ] - [ -0.0007798700000000, -0.0005642200000000, -0.0014519200000000 ] - [ 0.0004669700000000, 0.0003683700000000, 0.0013993900000000 ] - [ 0.0013581600000000, -0.0029126500000000, 0.0028083400000000 ] - [ 0.0025449200000000, 0.0016299700000000, -0.0001723300000000 ] - [ 0.0038581600000000, 0.0011572400000000, -0.0004261700000000 ] - [ 0.0117536800000000, -0.0183458600000000, 0.0063734000000000 ] - [ 0.0004520800000000, -0.0024166100000000, -0.0017430100000000 ] - [ 0.0012318700000000, 0.0011794000000000, 0.0021947400000000 ] - [ 0.0037711500000000, -0.0002532600000000, 0.0022903300000000 ] - [ 0.0153226200000000, 0.0005039800000000, -0.0152849000000000 ] - [ 0.0010431700000000, 0.0011095000000000, 0.0013432500000000 ] - [ -0.0007642900000000, 0.0006429700000000, -0.0008790300000000 ] - [ 0.0008602700000000, 0.0001442200000000, -0.0008384500000000 ] - [ 0.0014904400000000, -0.0016906600000000, 0.0024194800000000 ] - [ 0.0070686100000000, 0.0015362000000000, 0.0016988800000000 ] - [ 0.0201152700000000, 0.0087421300000000, 0.0087661000000000 ] - [ 0.0005937800000000, -0.0008892000000000, 0.0016325100000000 ] - [ -0.0005089000000000, -0.0006322600000000, 0.0007035800000000 ] - [ 0.0091828000000000, -0.0011620300000000, -0.0004687800000000 ] - [ -0.1302610100000000, -0.0553851300000000, -0.0160433300000000 ] - [ 0.0032209200000000, 0.0006685700000000, -0.0015597900000000 ] - [ -0.0005450800000000, -0.0000437500000000, -0.0005519600000000 ] - [ -0.0013737200000000, -0.0060888900000000, 0.0046807500000000 ] - [ -0.0024433300000000, 0.0010185100000000, -0.0016629200000000 ] - [ -0.0021463200000000, -0.0007483400000000, -0.0011133000000000 ] - [ -0.0004724300000000, 0.0018246500000000, 0.0029389200000000 ] - [ -0.0024495400000000, 0.0005971500000000, 0.0004321400000000 ] - [ 0.0025458600000000, -0.0056967300000000, -0.0065498600000000 ] - [ 0.0087681700000000, 0.0057882000000000, -0.0064631500000000 ] - [ -0.0042165700000000, -0.0008282900000000, -0.0001517800000000 ] - [ 0.5152650300000000, -0.1234017700000000, -0.0340044000000000 ] - [ -0.0082573200000000, 0.0022696700000000, -0.0000786300000000 ] - [ -0.0047098400000000, 0.0008564700000000, -0.0043181400000000 ] - [ 0.0037423600000000, 0.0061512000000000, 0.0043182600000000 ] - [ -0.0060776600000000, -0.0006571000000000, -0.0029295800000000 ] - [ 0.0138876700000000, -0.0046926800000000, 0.0002238400000000 ] - [ 0.0081848200000000, -0.0002187200000000, 0.0145894200000000 ] - [ -0.0039358100000000, -0.0016374100000000, -0.0039955800000000 ] - [ -0.0135940800000000, -0.0026204900000000, -0.0015319000000000 ] - [ -0.0996387400000000, 0.0101862200000000, 0.0055205700000000 ] - [ -0.0047894600000000, -0.0010850100000000, -0.0008596100000000 ] - [ 0.0045896300000000, 0.0007186500000000, -0.0012379800000000 ] - [ 0.0021722300000000, 0.0025320900000000, 0.0011441500000000 ] - [ -0.0024284700000000, -0.0007558400000000, -0.0040625900000000 ] - [ -0.0059092400000000, 0.0012902800000000, -0.0058915700000000 ] - [ -0.0002476800000000, -0.0078843500000000, 0.0103794000000000 ] - [ 0.0059662100000000, -0.0041737500000000, -0.0012828700000000 ] - [ -0.0028638800000000, -0.0007669900000000, -0.0001159900000000 ] - [ -0.0163585600000000, 0.0182426800000000, 0.0229891700000000 ] - [ -0.0096925800000000, -0.0024840600000000, -0.0044600800000000 ] - [ -0.0051094000000000, -0.0009948600000000, -0.0006446400000000 ] - [ 0.0096878900000000, 0.0148922500000000, -0.0114094300000000 ]- atom: 67 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0018546200000000, -0.0078565500000000, -0.0011855100000000 ] - [ 0.0003489000000000, 0.0002130900000000, 0.0003819000000000 ] - [ 0.0000669800000000, 0.0005689400000000, -0.0005599600000000 ] - [ 0.0000778900000000, 0.0002483500000000, 0.0004160200000000 ] - [ 0.0002822900000000, -0.0002598800000000, 0.0001524300000000 ] - [ 0.0012130700000000, -0.0073603800000000, -0.0032473500000000 ] - [ 0.0002326000000000, -0.0002970700000000, -0.0003290400000000 ] - [ -0.0017343600000000, -0.0072784700000000, -0.0057889500000000 ] - [ 0.0033283700000000, 0.2470254900000000, -0.1184104700000000 ] - [ 0.0001084100000000, 0.0004333700000000, 0.0000042400000000 ] - [ 0.0006579700000000, 0.0020135000000000, -0.0012052400000000 ] - [ -0.0009517200000000, 0.0028568300000000, -0.0006820800000000 ] - [ -0.0040850700000000, -0.0065361600000000, 0.0016554700000000 ] - [ -0.0006708400000000, 0.0016181400000000, 0.0011321300000000 ] - [ -0.0026454600000000, -0.0041581100000000, 0.0013234200000000 ] - [ -0.0000156400000000, -0.0021960600000000, 0.0012051000000000 ] - [ -0.1620608700000000, 0.2101763400000000, 0.0832757100000000 ] - [ 0.0009041500000000, -0.0006841500000000, -0.0005119600000000 ] - [ -0.0012434500000000, -0.0010898500000000, 0.0005908600000000 ] - [ -0.0046644200000000, -0.0091778000000000, 0.0062675200000000 ] - [ -0.0006503000000000, 0.0003340200000000, 0.0007974100000000 ] - [ -0.0005327000000000, -0.0050138400000000, -0.0001739300000000 ] - [ 0.0022275200000000, 0.0024832300000000, -0.0033404000000000 ] - [ 0.0017180800000000, 0.0013314600000000, -0.0006819300000000 ] - [ 0.0028810700000000, 0.0628521600000000, 0.0416069900000000 ] - [ -0.0001938700000000, 0.0004172200000000, 0.0002458800000000 ] - [ 0.0006458700000000, -0.0004042000000000, 0.0009364000000000 ] - [ -0.0002406000000000, -0.0025377900000000, 0.0009975600000000 ] - [ 0.0006298100000000, -0.0002270200000000, 0.0004534000000000 ] - [ 0.0017438100000000, -0.0107038400000000, -0.0041519100000000 ] - [ -0.0008063100000000, 0.0060718800000000, -0.0084102900000000 ] - [ -0.0005857200000000, 0.0005069400000000, -0.0012282700000000 ] - [ 0.0001358100000000, 0.0004515100000000, -0.0004554700000000 ] - [ 0.0021298300000000, 0.0063404600000000, 0.0096499500000000 ] - [ -0.0002056900000000, -0.0074955000000000, 0.0017271100000000 ] - [ -0.0002061800000000, -0.0005685200000000, 0.0000206000000000 ] - [ -0.0004194300000000, -0.0013255100000000, -0.0018503500000000 ] - [ 0.0002532000000000, -0.0005119400000000, 0.0001067700000000 ] - [ 0.0014219000000000, -0.0051745800000000, 0.0017817500000000 ] - [ 0.0004114900000000, -0.0003280700000000, 0.0002768700000000 ] - [ -0.0002823600000000, 0.0019029500000000, -0.0003087600000000 ] - [ 0.0007924800000000, 0.0170995600000000, -0.0060485700000000 ] - [ 0.0001758200000000, -0.0028123000000000, -0.0016346500000000 ] - [ 0.0004631900000000, -0.0020738200000000, -0.0006410700000000 ] - [ 0.0010558600000000, 0.0009565900000000, 0.0018218200000000 ] - [ -0.0077113200000000, 0.0024908300000000, 0.0064677200000000 ] - [ -0.0007011100000000, 0.0014152600000000, 0.0001182500000000 ] - [ -0.0011640300000000, 0.0028440300000000, 0.0027378500000000 ] - [ -0.0005496900000000, -0.0002608600000000, -0.0005606000000000 ] - [ 0.0022047800000000, -0.0012009300000000, 0.0008526400000000 ] - [ 0.0063933500000000, 0.0016926700000000, 0.0014337300000000 ] - [ -0.0094539000000000, -0.0023327100000000, -0.0028911500000000 ] - [ -0.0011893800000000, 0.0004621600000000, -0.0009864600000000 ] - [ -0.0000414500000000, -0.0007176200000000, 0.0022618900000000 ] - [ 0.0031798900000000, -0.0007744000000000, -0.0005793000000000 ] - [ 0.0464541200000000, 0.0735635400000000, 0.0106177100000000 ] - [ 0.0005661300000000, -0.0011428200000000, -0.0036102000000000 ] - [ 0.0003263800000000, -0.0001340400000000, -0.0005622500000000 ] - [ 0.0104435300000000, 0.0006050900000000, -0.0039402300000000 ] - [ 0.0001077700000000, -0.0000534300000000, -0.0000544900000000 ] - [ 0.0003251800000000, -0.0002232800000000, 0.0003933400000000 ] - [ -0.0016115500000000, -0.0005572600000000, 0.0001108200000000 ] - [ -0.0011024100000000, 0.0004218300000000, 0.0007560500000000 ] - [ 0.0027194000000000, 0.0035971200000000, 0.0047657800000000 ] - [ -0.0009414100000000, 0.0188150200000000, -0.0053652300000000 ] - [ 0.0006198700000000, 0.0002401500000000, -0.0015410200000000 ] - [ 0.1202084200000000, -0.6272034600000000, -0.0173486900000000 ] - [ -0.0005431900000000, 0.0002614800000000, 0.0006512800000000 ] - [ -0.0008705300000000, 0.0019659300000000, -0.0013126300000000 ] - [ 0.0044611000000000, 0.0130090500000000, -0.0010084100000000 ] - [ -0.0010710000000000, -0.0005945200000000, -0.0013811000000000 ] - [ 0.0030396400000000, 0.0181589100000000, 0.0041103600000000 ] - [ 0.0015254000000000, -0.0045602400000000, 0.0059952000000000 ] - [ 0.0000858400000000, -0.0021284700000000, 0.0015553200000000 ] - [ -0.0061915300000000, -0.0058633200000000, -0.0018444700000000 ] - [ 0.0330639600000000, -0.0184492500000000, -0.0006453700000000 ] - [ 0.0003954200000000, -0.0018780100000000, 0.0025953300000000 ] - [ 0.0016538500000000, -0.0011749600000000, -0.0070205800000000 ] - [ 0.0026307600000000, 0.0033260400000000, 0.0009554600000000 ] - [ -0.0009480200000000, 0.0031369800000000, -0.0021960700000000 ] - [ -0.0015176000000000, -0.0000858200000000, -0.0032329200000000 ] - [ 0.0005073400000000, 0.0019394700000000, -0.0040240300000000 ] - [ 0.0030988000000000, 0.0070734500000000, 0.0186417000000000 ] - [ -0.0006180100000000, -0.0004880600000000, -0.0003943400000000 ] - [ -0.0156655000000000, 0.0171690300000000, 0.0196141900000000 ] - [ 0.0022000800000000, 0.0016240700000000, 0.0027066900000000 ] - [ -0.0001157600000000, -0.0000381100000000, 0.0001067900000000 ] - [ -0.0340603700000000, 0.0162188700000000, -0.0229297200000000 ]- atom: 67 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0021010400000000, 0.0090598800000000, 0.0011274600000000 ] - [ -0.0001387900000000, 0.0009617100000000, -0.0004662500000000 ] - [ -0.0002771500000000, -0.0005508200000000, 0.0008564000000000 ] - [ -0.0002849500000000, -0.0002450600000000, -0.0001305800000000 ] - [ -0.0000700400000000, 0.0002579400000000, -0.0004343300000000 ] - [ -0.0010312500000000, 0.0073971100000000, 0.0029979900000000 ] - [ -0.0000218000000000, 0.0002991000000000, 0.0000495500000000 ] - [ 0.0019618100000000, 0.0072763300000000, 0.0054998400000000 ] - [ -0.0034499400000000, -0.2605729600000000, 0.1287987100000000 ] - [ -0.0003185100000000, -0.0004371100000000, 0.0002801600000000 ] - [ 0.0015495100000000, 0.0014929600000000, -0.0008477200000000 ] - [ 0.0031527700000000, 0.0006514300000000, -0.0013602200000000 ] - [ 0.0018919700000000, 0.0099732700000000, 0.0004058500000000 ] - [ -0.0015297100000000, 0.0018887200000000, 0.0009228200000000 ] - [ 0.0004296100000000, 0.0006479100000000, 0.0007355000000000 ] - [ -0.0021813100000000, -0.0013119400000000, 0.0008528100000000 ] - [ 0.1557801800000000, -0.2059776300000000, -0.0803328400000000 ] - [ 0.0015625100000000, -0.0012461500000000, -0.0009038600000000 ] - [ -0.0012183500000000, -0.0008386100000000, 0.0008255400000000 ] - [ 0.0021801100000000, 0.0071944100000000, -0.0048070100000000 ] - [ -0.0018043300000000, 0.0015940700000000, 0.0006132600000000 ] - [ -0.0019814600000000, 0.0069629100000000, 0.0016013400000000 ] - [ 0.0002240000000000, -0.0005812100000000, 0.0019381700000000 ] - [ 0.0007496400000000, 0.0005976700000000, -0.0007313800000000 ] - [ -0.0037587400000000, -0.0621042300000000, -0.0410165400000000 ] - [ -0.0008296800000000, -0.0004577900000000, -0.0013473600000000 ] - [ 0.0003820400000000, 0.0003646100000000, 0.0001730500000000 ] - [ 0.0012505800000000, 0.0024945100000000, 0.0001229200000000 ] - [ 0.0003943100000000, 0.0002641500000000, 0.0006426900000000 ] - [ -0.0007515900000000, 0.0106815400000000, 0.0051834800000000 ] - [ -0.0002248600000000, -0.0060687700000000, 0.0073693800000000 ] - [ -0.0004340400000000, -0.0004709100000000, 0.0001328800000000 ] - [ 0.0001160200000000, -0.0003459800000000, 0.0011534300000000 ] - [ -0.0018697800000000, -0.0061877100000000, -0.0089101100000000 ] - [ -0.0000038800000000, 0.0076272400000000, -0.0024702700000000 ] - [ -0.0000457600000000, 0.0006787800000000, -0.0007174400000000 ] - [ 0.0001622800000000, 0.0012212200000000, 0.0011884600000000 ] - [ -0.0005037000000000, 0.0004056100000000, -0.0007997600000000 ] - [ -0.0006934300000000, 0.0049141100000000, -0.0022602800000000 ] - [ 0.0002681400000000, 0.0000472800000000, -0.0007766700000000 ] - [ 0.0000623800000000, -0.0030962300000000, 0.0003947600000000 ] - [ -0.0009976600000000, -0.0182880400000000, 0.0060941700000000 ] - [ 0.0000392100000000, 0.0016480300000000, 0.0015537800000000 ] - [ -0.0002520200000000, 0.0009004600000000, 0.0005561800000000 ] - [ -0.0008080100000000, -0.0010592900000000, -0.0011444500000000 ] - [ 0.0079862800000000, -0.0026069100000000, -0.0058048700000000 ] - [ 0.0004875800000000, -0.0002311500000000, -0.0000277200000000 ] - [ 0.0009463200000000, -0.0016533800000000, -0.0026383200000000 ] - [ 0.0012353100000000, 0.0005392700000000, 0.0000657200000000 ] - [ -0.0015249800000000, 0.0014811300000000, -0.0013600000000000 ] - [ -0.0071484100000000, -0.0014151100000000, -0.0009543900000000 ] - [ 0.0088585700000000, 0.0026674000000000, 0.0034398100000000 ] - [ 0.0005045600000000, -0.0007632200000000, 0.0014912800000000 ] - [ -0.0006404700000000, 0.0004254400000000, -0.0017467600000000 ] - [ -0.0009934700000000, -0.0027388300000000, -0.0014793300000000 ] - [ -0.0425474400000000, -0.0768128600000000, -0.0123347300000000 ] - [ 0.0005836800000000, 0.0008800400000000, 0.0030848700000000 ] - [ 0.0008254400000000, -0.0001232300000000, 0.0000871400000000 ] - [ -0.0093388200000000, -0.0003386500000000, 0.0035133700000000 ] - [ 0.0010489400000000, 0.0003089100000000, -0.0004175200000000 ] - [ -0.0014891900000000, -0.0000217700000000, 0.0000760500000000 ] - [ 0.0004694900000000, 0.0003139100000000, 0.0003484600000000 ] - [ -0.0000496200000000, -0.0001708500000000, -0.0002863600000000 ] - [ -0.0038467000000000, -0.0033484800000000, -0.0042502400000000 ] - [ 0.0026641900000000, -0.0195543100000000, 0.0035700400000000 ] - [ 0.0012329200000000, -0.0009662300000000, -0.0002709800000000 ] - [ -0.1126576000000000, 0.6363121700000000, 0.0030237300000000 ] - [ 0.0013054100000000, 0.0024411500000000, 0.0017838700000000 ] - [ 0.0001077000000000, 0.0007304300000000, -0.0011343600000000 ] - [ -0.0051841100000000, -0.0102810600000000, -0.0014328500000000 ] - [ 0.0003070500000000, -0.0020980500000000, -0.0010507800000000 ] - [ -0.0036760700000000, -0.0208768300000000, -0.0064895500000000 ] - [ -0.0007536100000000, 0.0018590500000000, -0.0035872600000000 ] - [ 0.0006641500000000, -0.0005700700000000, 0.0008755300000000 ] - [ 0.0043750600000000, 0.0066175300000000, 0.0036858800000000 ] - [ -0.0348826600000000, 0.0192725900000000, 0.0024617200000000 ] - [ -0.0022464200000000, 0.0011518500000000, -0.0007852900000000 ] - [ -0.0035013900000000, 0.0004454000000000, 0.0088084300000000 ] - [ -0.0007710500000000, -0.0026002200000000, -0.0028003800000000 ] - [ 0.0027911200000000, -0.0024105300000000, 0.0003811100000000 ] - [ 0.0006218600000000, -0.0007009400000000, 0.0014280800000000 ] - [ -0.0013559200000000, -0.0027343400000000, 0.0022015200000000 ] - [ -0.0022510600000000, -0.0078134400000000, -0.0170464800000000 ] - [ 0.0014816300000000, -0.0002676100000000, 0.0021840900000000 ] - [ 0.0164175600000000, -0.0164742900000000, -0.0177296100000000 ] - [ -0.0013388700000000, -0.0008713000000000, -0.0009162800000000 ] - [ -0.0007510100000000, 0.0008080100000000, -0.0019077900000000 ] - [ 0.0332567400000000, -0.0154731500000000, 0.0213276800000000 ]- atom: 67 displacement: [ -0.0037575653796767, 0.0000000000000000, 0.0092671841687459 ] forces: - [ -0.0042250700000000, -0.0088509900000000, 0.0078391600000000 ] - [ 0.0004256600000000, 0.0009117600000000, -0.0004399200000000 ] - [ 0.0035735800000000, -0.0002388700000000, -0.0065369200000000 ] - [ -0.0009342500000000, 0.0002739400000000, 0.0004296000000000 ] - [ 0.0001215200000000, -0.0000875900000000, 0.0000987600000000 ] - [ 0.0039116100000000, -0.0106561800000000, 0.0076383500000000 ] - [ -0.0002317900000000, 0.0000403400000000, -0.0004566700000000 ] - [ 0.0003314800000000, -0.0035648300000000, -0.0045046300000000 ] - [ -0.0242254900000000, -0.1178257100000000, 0.1233350500000000 ] - [ 0.0003671700000000, 0.0001224700000000, -0.0002350100000000 ] - [ -0.0029114000000000, 0.0024021500000000, -0.0017227900000000 ] - [ 0.0049094300000000, 0.0017230000000000, -0.0043862300000000 ] - [ -0.0046388400000000, -0.0001107800000000, 0.0057008700000000 ] - [ -0.0005835000000000, 0.0017903700000000, 0.0010541900000000 ] - [ 0.0025780600000000, -0.0022325100000000, -0.0009575400000000 ] - [ -0.0025130000000000, -0.0015591200000000, 0.0008561000000000 ] - [ -0.1486195400000000, 0.1383684700000000, 0.1127024200000000 ] - [ 0.0023454900000000, -0.0014161700000000, -0.0011536900000000 ] - [ -0.0014789900000000, -0.0013642900000000, 0.0001809000000000 ] - [ -0.0001480400000000, 0.0011361100000000, -0.0024368800000000 ] - [ -0.0011102000000000, 0.0007684000000000, 0.0011843100000000 ] - [ -0.0005303300000000, 0.0011027200000000, 0.0027099800000000 ] - [ 0.0094419200000000, 0.0060419400000000, -0.0125178500000000 ] - [ -0.0001194900000000, 0.0004131100000000, -0.0003936700000000 ] - [ 0.0041053700000000, 0.0296503200000000, 0.3009901100000000 ] - [ -0.0002305300000000, -0.0000019700000000, -0.0006264100000000 ] - [ 0.0000440500000000, 0.0000287600000000, 0.0003336800000000 ] - [ 0.0012588800000000, 0.0003789700000000, -0.0037001100000000 ] - [ 0.0009093400000000, 0.0000515800000000, 0.0007071600000000 ] - [ -0.0018960200000000, 0.0048827700000000, 0.0082530100000000 ] - [ 0.0031296100000000, 0.0018967400000000, -0.0147184600000000 ] - [ -0.0010531400000000, 0.0000689300000000, -0.0006723700000000 ] - [ 0.0003692500000000, 0.0004350200000000, -0.0034423700000000 ] - [ -0.0019038300000000, -0.0013782600000000, -0.0075907400000000 ] - [ 0.0006799300000000, -0.0050090800000000, 0.0062822000000000 ] - [ 0.0001369400000000, 0.0004185400000000, -0.0006498100000000 ] - [ 0.0010799000000000, -0.0014411300000000, -0.0046376000000000 ] - [ -0.0005691900000000, 0.0001781800000000, -0.0005378000000000 ] - [ 0.0000642600000000, -0.0015630500000000, 0.0044275500000000 ] - [ 0.0008504000000000, 0.0001379600000000, -0.0006416100000000 ] - [ 0.0022640500000000, 0.0003877300000000, 0.0005916700000000 ] - [ -0.0017679900000000, -0.0084330500000000, 0.0052640900000000 ] - [ 0.0019482200000000, -0.0023963900000000, -0.0027927000000000 ] - [ -0.0006772500000000, 0.0001708300000000, 0.0003102300000000 ] - [ -0.0000622800000000, 0.0003593000000000, 0.0037454300000000 ] - [ 0.0034656500000000, 0.0009121900000000, 0.0020795200000000 ] - [ -0.0028019500000000, 0.0022929300000000, -0.0014546200000000 ] - [ 0.0010918500000000, -0.0010238500000000, -0.0029718500000000 ] - [ 0.0016977300000000, -0.0000695400000000, -0.0019558400000000 ] - [ -0.0012331800000000, 0.0010267300000000, -0.0008046100000000 ] - [ 0.0054638400000000, 0.0012467200000000, 0.0017879900000000 ] - [ 0.0055101700000000, 0.0021171900000000, 0.0024274400000000 ] - [ -0.0071544600000000, 0.0016072100000000, -0.0077308200000000 ] - [ -0.0005823300000000, 0.0008544600000000, -0.0024511600000000 ] - [ 0.0037752600000000, -0.0014228300000000, -0.0004358200000000 ] - [ -0.0386722300000000, -0.0118386100000000, 0.0332561600000000 ] - [ 0.0022859800000000, -0.0081751400000000, 0.0058441400000000 ] - [ 0.0008520600000000, -0.0000702300000000, -0.0000173600000000 ] - [ -0.0071301800000000, -0.0062306800000000, 0.0030488500000000 ] - [ 0.0006785400000000, 0.0003219400000000, -0.0003804600000000 ] - [ 0.0010921100000000, 0.0003917300000000, -0.0005253400000000 ] - [ -0.0026128400000000, 0.0006098300000000, 0.0014409700000000 ] - [ -0.0014894700000000, 0.0000913100000000, 0.0011068500000000 ] - [ 0.0035160000000000, 0.0008765500000000, -0.0006239000000000 ] - [ 0.0018906300000000, 0.0089213800000000, -0.0154001500000000 ] - [ 0.0001312100000000, -0.0007199600000000, -0.0005856100000000 ] - [ 0.2272486800000000, -0.0510342600000000, -0.6189975500000000 ] - [ -0.0016663300000000, 0.0011705500000000, 0.0015860800000000 ] - [ 0.0008692100000000, 0.0012441100000000, -0.0005889900000000 ] - [ -0.0039599300000000, 0.0029666400000000, 0.0053315800000000 ] - [ -0.0009275200000000, -0.0012416900000000, -0.0017256300000000 ] - [ 0.0036278400000000, 0.0022931300000000, -0.0166675000000000 ] - [ -0.0090508700000000, -0.0053753300000000, 0.0215135200000000 ] - [ 0.0035886300000000, -0.0017687700000000, 0.0012119900000000 ] - [ -0.0069973000000000, -0.0025284800000000, -0.0051839100000000 ] - [ -0.0280899400000000, 0.0038842300000000, -0.0026211200000000 ] - [ 0.0046612900000000, -0.0047577600000000, 0.0089869100000000 ] - [ -0.0039457000000000, -0.0001480700000000, 0.0110887600000000 ] - [ -0.0033913100000000, 0.0019004700000000, 0.0058837500000000 ] - [ 0.0029555800000000, -0.0010061200000000, -0.0000726500000000 ] - [ 0.0016262900000000, -0.0013793000000000, -0.0037072800000000 ] - [ -0.0050945200000000, -0.0031418700000000, 0.0037356300000000 ] - [ 0.0032786100000000, 0.0343111400000000, 0.0265956700000000 ] - [ 0.0013911900000000, -0.0005311500000000, 0.0015604300000000 ] - [ -0.0184490500000000, 0.0175614300000000, 0.0184652200000000 ] - [ -0.0003773100000000, -0.0004725300000000, 0.0000275000000000 ] - [ -0.0022855600000000, 0.0007322300000000, 0.0015829200000000 ] - [ 0.0207976800000000, -0.0104083500000000, 0.0074572500000000 ]- atom: 67 displacement: [ 0.0037575653796767, 0.0000000000000000, -0.0092671841687459 ] forces: - [ 0.0043999800000000, 0.0100185100000000, -0.0079098700000000 ] - [ -0.0002170200000000, 0.0002734500000000, 0.0003485000000000 ] - [ -0.0038121400000000, 0.0002320800000000, 0.0068251100000000 ] - [ 0.0007201700000000, -0.0002694800000000, -0.0001447100000000 ] - [ 0.0000865300000000, 0.0000925200000000, -0.0003815200000000 ] - [ -0.0036509900000000, 0.0107044900000000, -0.0079371800000000 ] - [ 0.0004429300000000, -0.0000438600000000, 0.0001720800000000 ] - [ -0.0001148900000000, 0.0035429800000000, 0.0042329400000000 ] - [ 0.0244854600000000, 0.1136203400000000, -0.1218065600000000 ] - [ -0.0005762200000000, -0.0001258900000000, 0.0005159800000000 ] - [ 0.0051027500000000, 0.0011092400000000, -0.0003344900000000 ] - [ -0.0027330100000000, 0.0017925300000000, 0.0023173100000000 ] - [ 0.0024618800000000, 0.0036228800000000, -0.0036664300000000 ] - [ -0.0016235700000000, 0.0017161300000000, 0.0009998300000000 ] - [ -0.0047721400000000, -0.0012685800000000, 0.0030107100000000 ] - [ 0.0003083000000000, -0.0019475100000000, 0.0011999400000000 ] - [ 0.1464448200000000, -0.1348025200000000, -0.1135220300000000 ] - [ 0.0001218500000000, -0.0005151000000000, -0.0002658200000000 ] - [ -0.0009769000000000, -0.0005611300000000, 0.0012290900000000 ] - [ -0.0023342900000000, -0.0030701600000000, 0.0038734300000000 ] - [ -0.0013546600000000, 0.0011604200000000, 0.0002314200000000 ] - [ -0.0019218100000000, 0.0008122700000000, -0.0013266400000000 ] - [ -0.0069417900000000, -0.0040691300000000, 0.0110718100000000 ] - [ 0.0025709900000000, 0.0015106500000000, -0.0010167500000000 ] - [ -0.0083673100000000, -0.0325596900000000, -0.3205605100000000 ] - [ -0.0007961900000000, -0.0000390500000000, -0.0004840500000000 ] - [ 0.0009783000000000, -0.0000672900000000, 0.0007652900000000 ] - [ -0.0002393900000000, -0.0004219600000000, 0.0048033600000000 ] - [ 0.0001147900000000, -0.0000112300000000, 0.0003970500000000 ] - [ 0.0029326800000000, -0.0048899800000000, -0.0071766400000000 ] - [ -0.0041163500000000, -0.0018762700000000, 0.0135324600000000 ] - [ 0.0000291000000000, -0.0000322700000000, -0.0004264300000000 ] - [ -0.0001082800000000, -0.0003219200000000, 0.0041196200000000 ] - [ 0.0021193000000000, 0.0015146100000000, 0.0082694800000000 ] - [ -0.0009477300000000, 0.0051615100000000, -0.0069615200000000 ] - [ -0.0003876100000000, -0.0003061100000000, -0.0000511800000000 ] - [ -0.0013254100000000, 0.0013330700000000, 0.0039371100000000 ] - [ 0.0003105900000000, -0.0002853700000000, -0.0001486200000000 ] - [ 0.0006123700000000, 0.0012720500000000, -0.0049569000000000 ] - [ -0.0001744500000000, -0.0004290000000000, 0.0001271200000000 ] - [ -0.0024706600000000, -0.0015770700000000, -0.0004957500000000 ] - [ 0.0016323700000000, 0.0072140700000000, -0.0051967200000000 ] - [ -0.0017288800000000, 0.0012072500000000, 0.0027113700000000 ] - [ 0.0008838500000000, -0.0013491400000000, -0.0003888800000000 ] - [ 0.0003043100000000, -0.0004676700000000, -0.0030491900000000 ] - [ -0.0032211600000000, -0.0010262900000000, -0.0014636400000000 ] - [ 0.0025962900000000, -0.0011028500000000, 0.0015362900000000 ] - [ -0.0013140000000000, 0.0021998200000000, 0.0030500800000000 ] - [ -0.0010036700000000, 0.0003545500000000, 0.0014537900000000 ] - [ 0.0019076900000000, -0.0007389600000000, 0.0003045600000000 ] - [ -0.0061521500000000, -0.0009615100000000, -0.0012593100000000 ] - [ -0.0060944300000000, -0.0017901900000000, -0.0018856900000000 ] - [ 0.0064327300000000, -0.0018864900000000, 0.0081895000000000 ] - [ -0.0001164500000000, -0.0011270000000000, 0.0029384400000000 ] - [ -0.0015723400000000, -0.0020855200000000, -0.0016184300000000 ] - [ 0.0403010300000000, 0.0081809600000000, -0.0353322700000000 ] - [ -0.0011747800000000, 0.0079800500000000, -0.0063642900000000 ] - [ 0.0003076300000000, -0.0001830300000000, -0.0004549800000000 ] - [ 0.0082119300000000, 0.0064147400000000, -0.0035316500000000 ] - [ 0.0004709400000000, -0.0000652800000000, -0.0000962700000000 ] - [ -0.0022384800000000, -0.0006441600000000, 0.0010017800000000 ] - [ 0.0014649300000000, -0.0008714600000000, -0.0009604800000000 ] - [ 0.0003314000000000, 0.0001630900000000, -0.0006337900000000 ] - [ -0.0046549100000000, -0.0006078600000000, 0.0010790900000000 ] - [ -0.0000569500000000, -0.0096684200000000, 0.0136168100000000 ] - [ 0.0017174900000000, -0.0000025300000000, -0.0012112000000000 ] - [ -0.2184260200000000, 0.0555368100000000, 0.6382480300000000 ] - [ 0.0024179500000000, 0.0015273300000000, 0.0008563600000000 ] - [ -0.0016243000000000, 0.0014482500000000, -0.0018409200000000 ] - [ 0.0032150100000000, -0.0002625900000000, -0.0077664200000000 ] - [ 0.0001804200000000, -0.0014550400000000, -0.0007115100000000 ] - [ -0.0044081600000000, -0.0050082700000000, 0.0143127000000000 ] - [ 0.0098265600000000, 0.0026467800000000, -0.0190169400000000 ] - [ -0.0028253100000000, -0.0009230300000000, 0.0012173800000000 ] - [ 0.0051654000000000, 0.0032524400000000, 0.0069688400000000 ] - [ 0.0262069100000000, -0.0031656300000000, 0.0046472200000000 ] - [ -0.0065058200000000, 0.0040120800000000, -0.0071554500000000 ] - [ 0.0021353700000000, -0.0005722600000000, -0.0092257300000000 ] - [ 0.0052159300000000, -0.0011758100000000, -0.0076924400000000 ] - [ -0.0011067400000000, 0.0017286800000000, -0.0017484600000000 ] - [ -0.0024843300000000, 0.0006169700000000, 0.0019223400000000 ] - [ 0.0042549900000000, 0.0024119700000000, -0.0055014100000000 ] - [ -0.0025418200000000, -0.0352615500000000, -0.0249416200000000 ] - [ -0.0005065800000000, -0.0002344600000000, 0.0002403700000000 ] - [ 0.0192185900000000, -0.0166180200000000, -0.0167240000000000 ] - [ 0.0012329900000000, 0.0012253400000000, 0.0017594200000000 ] - [ 0.0014069400000000, 0.0000300000000000, -0.0033792800000000 ] - [ -0.0215623500000000, 0.0111046800000000, -0.0093094900000000 ]- atom: 81 displacement: [ 0.0099999908936393, 0.0000000000000000, -0.0000134954485574 ] forces: - [ -0.0025443200000000, -0.0096285900000000, -0.0011988700000000 ] - [ -0.0023799900000000, 0.0009795900000000, -0.0001315400000000 ] - [ -0.0023922900000000, 0.0001068700000000, 0.0000249000000000 ] - [ 0.0374802100000000, 0.0038162000000000, 0.0140173600000000 ] - [ -0.0027852600000000, 0.0057925500000000, -0.0004309900000000 ] - [ -0.0028585000000000, -0.0004359800000000, -0.0007223700000000 ] - [ 0.0032860100000000, 0.0010411900000000, 0.0000098300000000 ] - [ -0.0014788000000000, -0.0007139600000000, -0.0018517700000000 ] - [ -0.0020336900000000, 0.0009449900000000, -0.0019140300000000 ] - [ 0.0009025700000000, -0.0006150400000000, 0.0023812300000000 ] - [ 0.0216639400000000, -0.0000299000000000, -0.0013490200000000 ] - [ -0.0032237600000000, 0.0020280000000000, -0.0014126000000000 ] - [ -0.0141352900000000, -0.0018264700000000, -0.0021469900000000 ] - [ -0.0087981200000000, 0.0032500100000000, 0.0025532900000000 ] - [ -0.0030015400000000, -0.0018733400000000, 0.0009752100000000 ] - [ 0.0014057900000000, -0.0021369100000000, 0.0013936800000000 ] - [ -0.0001840000000000, 0.0007951200000000, -0.0027181800000000 ] - [ 0.0008060100000000, -0.0007437700000000, -0.0000775300000000 ] - [ 0.0017024500000000, 0.0015188500000000, -0.0000293000000000 ] - [ -0.0029680800000000, -0.0017738100000000, 0.0002275600000000 ] - [ 0.0211762800000000, -0.0145585800000000, -0.0245973300000000 ] - [ -0.0052765700000000, 0.0024538200000000, 0.0011745400000000 ] - [ -0.0008590900000000, 0.0002189600000000, 0.0001877100000000 ] - [ -0.0008593600000000, -0.0074032600000000, -0.0021384200000000 ] - [ -0.0027042100000000, 0.0006647100000000, -0.0029571500000000 ] - [ -0.0019093000000000, -0.0007946000000000, 0.0021042800000000 ] - [ 0.0068313300000000, -0.0033576600000000, 0.0035826200000000 ] - [ -0.0008781700000000, 0.0000503600000000, -0.0007165300000000 ] - [ -0.0010417700000000, 0.0047051400000000, 0.0098051100000000 ] - [ -0.0020452200000000, -0.0009893200000000, -0.0026234100000000 ] - [ -0.0010166700000000, 0.0001758900000000, -0.0007463500000000 ] - [ 0.0003021700000000, -0.0044278600000000, -0.0093910200000000 ] - [ 0.0014455900000000, 0.0071060200000000, 0.0100079700000000 ] - [ -0.0012822700000000, -0.0001180000000000, -0.0010527400000000 ] - [ -0.0004679700000000, -0.0030741200000000, -0.0115731400000000 ] - [ -0.0018207500000000, -0.0000759600000000, 0.0004515300000000 ] - [ -0.0018989900000000, -0.0011840300000000, 0.0029448700000000 ] - [ -0.0014501800000000, 0.0009358800000000, -0.0030235200000000 ] - [ 0.0477841500000000, 0.0111177900000000, 0.0185234500000000 ] - [ -0.0034258900000000, -0.0015675100000000, -0.0017653900000000 ] - [ 0.0012352500000000, -0.0012647700000000, 0.0019730500000000 ] - [ -0.0021289900000000, -0.0006705000000000, -0.0007202000000000 ] - [ -0.0000129100000000, -0.0008233800000000, 0.0013052300000000 ] - [ -0.0009928500000000, 0.0005809200000000, -0.0021138500000000 ] - [ 0.0081093800000000, 0.0022898800000000, -0.0001343400000000 ] - [ -0.0015122900000000, -0.0000909000000000, -0.0002003000000000 ] - [ 0.0325193400000000, -0.0050092300000000, -0.0164096800000000 ] - [ -0.0024425100000000, 0.0004886700000000, -0.0006499700000000 ] - [ 0.0022386700000000, -0.0011300000000000, 0.0023806200000000 ] - [ -0.0017683600000000, 0.0017416400000000, -0.0029429500000000 ] - [ 0.0042309600000000, 0.0027140800000000, 0.0035268500000000 ] - [ -0.0033760600000000, -0.0014225700000000, -0.0020846500000000 ] - [ 0.0019627900000000, 0.0054199800000000, 0.0022842900000000 ] - [ -0.0034448200000000, 0.0013275900000000, -0.0017064300000000 ] - [ 0.0047892500000000, -0.0033797300000000, 0.0008017000000000 ] - [ -0.0039609800000000, -0.0020463500000000, -0.0019725300000000 ] - [ 0.0096285400000000, -0.0011986400000000, -0.0019110800000000 ] - [ 0.0077380900000000, -0.0000316000000000, 0.0001453700000000 ] - [ -0.0003584000000000, 0.0009928300000000, 0.0003358500000000 ] - [ 0.0012742100000000, 0.0004989600000000, 0.0003705300000000 ] - [ -0.0058418500000000, -0.0000872300000000, 0.0001422300000000 ] - [ 0.0013822000000000, 0.0000073400000000, 0.0005180000000000 ] - [ -0.0020147300000000, 0.0013685200000000, -0.0036073000000000 ] - [ 0.0012658600000000, -0.0000429900000000, 0.0013845300000000 ] - [ 0.0187961900000000, 0.0232118300000000, 0.0210322500000000 ] - [ 0.0088056300000000, -0.0003140100000000, -0.0007633600000000 ] - [ 0.0058563600000000, 0.0002788400000000, 0.0056684900000000 ] - [ 0.0002049600000000, 0.0022808900000000, -0.0038841000000000 ] - [ -0.0058757900000000, -0.0013231900000000, -0.0002805000000000 ] - [ 0.0029200900000000, 0.0023958200000000, 0.0011435800000000 ] - [ 0.0164855500000000, -0.0173906500000000, -0.0146932600000000 ] - [ 0.0097513400000000, 0.0004214400000000, 0.0020234500000000 ] - [ 0.0050518000000000, -0.0016651600000000, 0.0011109300000000 ] - [ -0.0097656900000000, 0.0322571500000000, 0.0199198000000000 ] - [ -0.0083327000000000, 0.0031951100000000, -0.0075505700000000 ] - [ 0.0049228900000000, 0.0010169500000000, 0.0030142200000000 ] - [ -0.0178819200000000, -0.0297290200000000, -0.0144309400000000 ] - [ 0.0042640200000000, -0.0008561500000000, 0.0035753600000000 ] - [ 0.0016131900000000, 0.0026930400000000, -0.0059457000000000 ] - [ 0.0015552100000000, -0.0027798100000000, 0.0046791100000000 ] - [ -0.1719876300000000, 0.0030542200000000, 0.0046917900000000 ] - [ 0.0054260100000000, -0.0008920100000000, 0.0000553400000000 ] - [ 0.0047498400000000, 0.0010911500000000, -0.0013608600000000 ] - [ 0.0062595500000000, -0.0002074800000000, 0.0011837300000000 ] - [ -0.0018169100000000, -0.0030372000000000, 0.0046806000000000 ] - [ 0.0019742300000000, -0.0012675100000000, 0.0047380900000000 ] - [ -0.0050476600000000, -0.0041775800000000, -0.0076806600000000 ] - [ 0.0044852100000000, 0.0011375300000000, 0.0025612700000000 ]- atom: 81 displacement: [ -0.0099999908936393, 0.0000000000000000, 0.0000134954485574 ] forces: - [ 0.0027421300000000, 0.0107795700000000, 0.0011103800000000 ] - [ 0.0025837000000000, 0.0002048200000000, 0.0000461700000000 ] - [ 0.0021738400000000, -0.0001002500000000, 0.0002616700000000 ] - [ -0.0392133700000000, -0.0047173300000000, -0.0150245000000000 ] - [ 0.0029780500000000, -0.0057841600000000, 0.0001380200000000 ] - [ 0.0030682800000000, 0.0004406700000000, 0.0004388900000000 ] - [ -0.0030907100000000, -0.0010650200000000, -0.0003348600000000 ] - [ 0.0016922100000000, 0.0007116000000000, 0.0015689200000000 ] - [ 0.0018175600000000, -0.0009453800000000, 0.0021893600000000 ] - [ -0.0011295600000000, 0.0006250200000000, -0.0021169400000000 ] - [ -0.0194815600000000, 0.0035766500000000, -0.0007030200000000 ] - [ 0.0054250300000000, 0.0014878600000000, -0.0006439400000000 ] - [ 0.0119434700000000, 0.0053375500000000, 0.0042003800000000 ] - [ 0.0065750900000000, 0.0002458000000000, -0.0005135800000000 ] - [ 0.0008050800000000, -0.0016406300000000, 0.0010861200000000 ] - [ -0.0036655500000000, -0.0013656500000000, 0.0006427700000000 ] - [ 0.0026476300000000, -0.0027217600000000, 0.0012885300000000 ] - [ 0.0016514600000000, -0.0011876700000000, -0.0013477900000000 ] - [ -0.0041424900000000, -0.0034237900000000, 0.0014087300000000 ] - [ 0.0005026900000000, -0.0001590100000000, 0.0011895800000000 ] - [ -0.0240047100000000, 0.0172007000000000, 0.0269610800000000 ] - [ 0.0028108100000000, -0.0005221800000000, 0.0002403800000000 ] - [ 0.0033216800000000, 0.0017125300000000, -0.0015994100000000 ] - [ 0.0033187500000000, 0.0093332300000000, 0.0007333900000000 ] - [ 0.0016706400000000, -0.0006903500000000, 0.0018447700000000 ] - [ 0.0008883300000000, 0.0007714200000000, -0.0032297700000000 ] - [ -0.0057548900000000, 0.0030743400000000, -0.0023367700000000 ] - [ 0.0019018100000000, -0.0000880800000000, 0.0018175000000000 ] - [ 0.0020551800000000, -0.0046549700000000, -0.0086883500000000 ] - [ 0.0030675800000000, 0.0010264400000000, 0.0037230600000000 ] - [ -0.0000033100000000, -0.0001395900000000, -0.0003466900000000 ] - [ -0.0013241300000000, 0.0044687500000000, 0.0082916200000000 ] - [ -0.0011953500000000, -0.0070002600000000, -0.0093276600000000 ] - [ 0.0015337200000000, 0.0002329300000000, 0.0017476400000000 ] - [ 0.0002084000000000, 0.0031793100000000, 0.0108480200000000 ] - [ 0.0015640300000000, 0.0001907800000000, -0.0011565600000000 ] - [ 0.0016370600000000, 0.0010591400000000, -0.0036174100000000 ] - [ 0.0011925300000000, -0.0010636500000000, 0.0023434700000000 ] - [ -0.0448133400000000, -0.0102424800000000, -0.0174911800000000 ] - [ 0.0041074200000000, 0.0012765400000000, 0.0012503000000000 ] - [ -0.0014518200000000, 0.0000497300000000, -0.0018460500000000 ] - [ 0.0019182600000000, -0.0005130200000000, 0.0007992700000000 ] - [ 0.0002229200000000, -0.0003582800000000, -0.0013754100000000 ] - [ 0.0011889900000000, -0.0017705400000000, 0.0020391600000000 ] - [ -0.0078146000000000, -0.0022152800000000, 0.0007046500000000 ] - [ 0.0017634300000000, -0.0000226300000000, 0.0008911100000000 ] - [ -0.0318847100000000, 0.0053978800000000, 0.0154302500000000 ] - [ 0.0022362300000000, 0.0006976000000000, 0.0007324800000000 ] - [ -0.0015367800000000, 0.0014013500000000, -0.0028686400000000 ] - [ 0.0024385000000000, -0.0014524700000000, 0.0024351900000000 ] - [ -0.0048999000000000, -0.0024060300000000, -0.0029728900000000 ] - [ 0.0026862800000000, 0.0017067600000000, 0.0025888000000000 ] - [ -0.0026359500000000, -0.0057093500000000, -0.0017573500000000 ] - [ 0.0027588200000000, -0.0016111000000000, 0.0022121900000000 ] - [ -0.0026291500000000, -0.0001242100000000, -0.0028560100000000 ] - [ 0.0061540400000000, -0.0014694000000000, -0.0000885600000000 ] - [ -0.0083794500000000, 0.0009330900000000, 0.0014126200000000 ] - [ -0.0066466300000000, -0.0002303700000000, -0.0006364100000000 ] - [ 0.0014999700000000, -0.0007339100000000, -0.0008173800000000 ] - [ -0.0001163700000000, -0.0002461200000000, -0.0008477700000000 ] - [ 0.0046781600000000, -0.0001740100000000, 0.0003332700000000 ] - [ -0.0025335000000000, -0.0002615500000000, -0.0000412100000000 ] - [ 0.0008580100000000, -0.0011124600000000, 0.0040805800000000 ] - [ -0.0024158100000000, 0.0002988200000000, -0.0009050600000000 ] - [ -0.0168409700000000, -0.0238540700000000, -0.0227430500000000 ] - [ -0.0069682400000000, -0.0004047900000000, -0.0010328800000000 ] - [ -0.0050952700000000, 0.0024121200000000, -0.0032134600000000 ] - [ 0.0005640200000000, 0.0004069700000000, 0.0063613800000000 ] - [ 0.0051645300000000, 0.0039763300000000, -0.0020098700000000 ] - [ -0.0036739800000000, 0.0003015200000000, -0.0035784400000000 ] - [ -0.0171976600000000, 0.0147443900000000, 0.0123430800000000 ] - [ -0.0104856000000000, -0.0031116200000000, -0.0044501000000000 ] - [ -0.0043001300000000, -0.0010331800000000, 0.0013107000000000 ] - [ 0.0104943900000000, -0.0349988600000000, -0.0175484800000000 ] - [ 0.0065705700000000, -0.0024635400000000, 0.0092239100000000 ] - [ -0.0067530700000000, -0.0002911000000000, -0.0011961200000000 ] - [ 0.0160504300000000, 0.0290247600000000, 0.0162038300000000 ] - [ -0.0061033600000000, 0.0001264900000000, -0.0017646100000000 ] - [ 0.0002183000000000, -0.0019569700000000, 0.0040978600000000 ] - [ 0.0003335800000000, 0.0035185700000000, -0.0065141600000000 ] - [ 0.1696516300000000, -0.0040007700000000, -0.0066482100000000 ] - [ -0.0062940300000000, 0.0001322800000000, -0.0018479900000000 ] - [ -0.0038825900000000, -0.0018476600000000, 0.0031394000000000 ] - [ -0.0053772700000000, -0.0005562500000000, 0.0006195200000000 ] - [ 0.0026564400000000, 0.0037838900000000, -0.0028850600000000 ] - [ -0.0010772300000000, 0.0020361200000000, -0.0029364700000000 ] - [ 0.0041697600000000, 0.0049354200000000, 0.0058801000000000 ] - [ -0.0053483800000000, -0.0003779500000000, -0.0043500200000000 ]- atom: 81 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0024723200000000, -0.0041138000000000, -0.0003954600000000 ] - [ 0.0010933700000000, -0.0006522000000000, 0.0002908600000000 ] - [ 0.0003975200000000, 0.0005779400000000, 0.0006531800000000 ] - [ 0.0093465300000000, 0.0075658200000000, 0.0051479500000000 ] - [ 0.0038126000000000, -0.0072364700000000, 0.0002368900000000 ] - [ -0.0004685900000000, -0.0009973400000000, 0.0002683800000000 ] - [ 0.0018826900000000, 0.0072724600000000, 0.0093023800000000 ] - [ 0.0002090900000000, 0.0003558300000000, -0.0003029800000000 ] - [ 0.0002022100000000, -0.0007471400000000, 0.0005863000000000 ] - [ -0.0013356800000000, -0.0024522300000000, 0.0004792800000000 ] - [ -0.0006324600000000, -0.0033082900000000, -0.0054891000000000 ] - [ 0.0018277500000000, 0.0016454300000000, -0.0008286900000000 ] - [ -0.0066236600000000, 0.0002295400000000, 0.0000470700000000 ] - [ 0.0069131100000000, 0.0011091300000000, 0.0006061900000000 ] - [ -0.0008198400000000, -0.0017228700000000, 0.0012223900000000 ] - [ 0.0076951500000000, -0.0046783700000000, 0.0071261100000000 ] - [ 0.0023020700000000, -0.0000361500000000, -0.0006083400000000 ] - [ -0.0008325600000000, 0.0007124200000000, -0.0001849300000000 ] - [ -0.0065050200000000, -0.0095352800000000, 0.0101900700000000 ] - [ -0.0009119300000000, -0.0009964900000000, 0.0005795800000000 ] - [ -0.0183639800000000, 0.0187281700000000, 0.0252088700000000 ] - [ -0.0019690900000000, 0.0013371300000000, 0.0010033600000000 ] - [ 0.0021900900000000, 0.0007587500000000, -0.0006039000000000 ] - [ -0.0028280300000000, -0.0043828000000000, -0.0005070900000000 ] - [ 0.0007004900000000, -0.0005212800000000, 0.0006537700000000 ] - [ -0.0025298300000000, -0.0016857900000000, -0.0004926900000000 ] - [ -0.0016188800000000, 0.0503202200000000, -0.0186818100000000 ] - [ 0.0006513500000000, 0.0000486500000000, 0.0007816500000000 ] - [ 0.0017028200000000, -0.0048043900000000, -0.0052979700000000 ] - [ 0.0000494200000000, -0.0004574600000000, -0.0000120700000000 ] - [ 0.0002086400000000, 0.0000085000000000, 0.0002480100000000 ] - [ -0.0020213200000000, -0.0001966800000000, -0.0068555500000000 ] - [ 0.0012614000000000, -0.0047966900000000, -0.0054273400000000 ] - [ 0.0001773200000000, -0.0001310600000000, 0.0001514800000000 ] - [ -0.0006256800000000, -0.0007045400000000, -0.0051944700000000 ] - [ 0.0009313400000000, 0.0001379700000000, -0.0001540100000000 ] - [ -0.0009489800000000, -0.0006235700000000, 0.0008966200000000 ] - [ 0.0016864800000000, -0.0006660000000000, 0.0000836500000000 ] - [ 0.0146381900000000, 0.0069417000000000, 0.0060830400000000 ] - [ 0.0015898000000000, 0.0009207300000000, 0.0006918700000000 ] - [ -0.0027581600000000, -0.0087825500000000, 0.0091097000000000 ] - [ -0.0001253100000000, -0.0010433600000000, 0.0000932300000000 ] - [ 0.0003841900000000, 0.0007619600000000, 0.0004335300000000 ] - [ 0.0011160300000000, 0.0016554800000000, 0.0000831800000000 ] - [ -0.0000650300000000, 0.0370809100000000, -0.0119312700000000 ] - [ 0.0002271100000000, 0.0000202200000000, 0.0003606600000000 ] - [ -0.0106137300000000, 0.0092758700000000, 0.0086064000000000 ] - [ -0.0002561400000000, 0.0008888600000000, 0.0001407200000000 ] - [ 0.0001914800000000, -0.0012017200000000, 0.0003941100000000 ] - [ 0.0022207600000000, -0.0010738000000000, 0.0007191600000000 ] - [ 0.0012814200000000, 0.0064155600000000, 0.0093599800000000 ] - [ -0.0005658300000000, 0.0004459300000000, 0.0000132800000000 ] - [ 0.0033090500000000, -0.0077139100000000, 0.0014975100000000 ] - [ -0.0006248400000000, -0.0005672400000000, 0.0002949300000000 ] - [ -0.0083821300000000, -0.0008881700000000, 0.0034074000000000 ] - [ 0.0018741400000000, -0.0015951500000000, -0.0007646200000000 ] - [ -0.0004640200000000, -0.0031644700000000, -0.0018251600000000 ] - [ 0.0017290100000000, -0.0025184700000000, -0.0011047400000000 ] - [ -0.0003535600000000, 0.0014719800000000, -0.0004343800000000 ] - [ 0.0007037300000000, 0.0015951800000000, -0.0003345300000000 ] - [ -0.0001315400000000, 0.0121705300000000, 0.0016164000000000 ] - [ -0.0006662800000000, 0.0001942600000000, -0.0000026200000000 ] - [ 0.0005857800000000, -0.0027938600000000, 0.0009073800000000 ] - [ -0.0006704100000000, -0.0002568400000000, 0.0002849600000000 ] - [ 0.0133556600000000, 0.0118853400000000, 0.0108978000000000 ] - [ -0.0032270100000000, -0.0000000100000000, -0.0015240600000000 ] - [ -0.0012859300000000, 0.0016571200000000, -0.0005308600000000 ] - [ 0.0078874100000000, 0.0036804000000000, 0.0012718300000000 ] - [ -0.0042197300000000, 0.0088282800000000, -0.0403705900000000 ] - [ -0.0007615800000000, 0.0012350000000000, -0.0012135100000000 ] - [ -0.0181710400000000, 0.0154414300000000, 0.0100521600000000 ] - [ 0.0024804400000000, -0.0001055400000000, -0.0009712900000000 ] - [ -0.0009948300000000, -0.0017669900000000, 0.0002830600000000 ] - [ 0.0148621500000000, 0.0145736400000000, 0.0187037500000000 ] - [ 0.0106339300000000, 0.0006041800000000, -0.0359187300000000 ] - [ -0.0011649700000000, 0.0007198000000000, 0.0010669100000000 ] - [ -0.0114163500000000, 0.0242143200000000, 0.0168363500000000 ] - [ -0.0010405200000000, -0.0004956700000000, 0.0011013200000000 ] - [ 0.0012603400000000, -0.0003264100000000, -0.0024645500000000 ] - [ -0.0065570200000000, -0.0010620800000000, -0.0023533400000000 ] - [ 0.0034399800000000, -0.1745999000000000, -0.0117461700000000 ] - [ -0.0009528600000000, -0.0014902900000000, -0.0018287500000000 ] - [ -0.0010225100000000, 0.0047008800000000, -0.0018648200000000 ] - [ 0.0002495800000000, 0.0058807900000000, -0.0010311700000000 ] - [ -0.0029680400000000, -0.0039017000000000, 0.0010331900000000 ] - [ -0.0012186300000000, -0.0054186800000000, 0.0011600300000000 ] - [ 0.0041214800000000, 0.0104717600000000, -0.0020652600000000 ] - [ -0.0011972600000000, 0.0016736400000000, -0.0009510800000000 ]- atom: 81 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0026605900000000, 0.0053469400000000, 0.0002941300000000 ] - [ -0.0008831100000000, 0.0018430300000000, -0.0003776000000000 ] - [ -0.0006084700000000, -0.0005740700000000, -0.0003702600000000 ] - [ -0.0097881200000000, -0.0075566900000000, -0.0050491200000000 ] - [ -0.0035824700000000, 0.0072700200000000, -0.0005489200000000 ] - [ 0.0006817300000000, 0.0010118700000000, -0.0005558000000000 ] - [ -0.0016629100000000, -0.0072482400000000, -0.0095431700000000 ] - [ 0.0000036700000000, -0.0003616800000000, 0.0000208400000000 ] - [ -0.0004143600000000, 0.0007374300000000, -0.0003019200000000 ] - [ 0.0011231200000000, 0.0024512200000000, -0.0002012800000000 ] - [ 0.0028479000000000, 0.0067773800000000, 0.0034944600000000 ] - [ 0.0003740800000000, 0.0018609800000000, -0.0012268400000000 ] - [ 0.0044649400000000, 0.0032987800000000, 0.0020192800000000 ] - [ -0.0091319000000000, 0.0024051500000000, 0.0014472400000000 ] - [ -0.0013818000000000, -0.0017820900000000, 0.0008343400000000 ] - [ -0.0098875000000000, 0.0011657100000000, -0.0050566900000000 ] - [ 0.0001572100000000, -0.0018968400000000, -0.0008040200000000 ] - [ 0.0032963300000000, -0.0026389800000000, -0.0012291200000000 ] - [ 0.0040578500000000, 0.0076080900000000, -0.0087654400000000 ] - [ -0.0015470200000000, -0.0009302300000000, 0.0008343300000000 ] - [ 0.0152675400000000, -0.0165985600000000, -0.0230217400000000 ] - [ -0.0004862100000000, 0.0005902000000000, 0.0004097000000000 ] - [ 0.0002662400000000, 0.0011648900000000, -0.0008076900000000 ] - [ 0.0052927800000000, 0.0062625300000000, -0.0008983800000000 ] - [ -0.0017295800000000, 0.0004771700000000, -0.0017635300000000 ] - [ 0.0015134100000000, 0.0016432200000000, -0.0006141500000000 ] - [ 0.0024273800000000, -0.0480017900000000, 0.0178840100000000 ] - [ 0.0003729300000000, -0.0000862700000000, 0.0003207200000000 ] - [ -0.0006888600000000, 0.0048740600000000, 0.0064285900000000 ] - [ 0.0009797300000000, 0.0005014100000000, 0.0011230600000000 ] - [ -0.0012327800000000, 0.0000289600000000, -0.0013518000000000 ] - [ 0.0010120500000000, 0.0002073300000000, 0.0057259400000000 ] - [ -0.0010178200000000, 0.0048717600000000, 0.0060976700000000 ] - [ 0.0000767400000000, 0.0002397600000000, 0.0005407900000000 ] - [ 0.0003733900000000, 0.0008351300000000, 0.0045306400000000 ] - [ -0.0011871700000000, -0.0000281400000000, -0.0005314800000000 ] - [ 0.0006887300000000, 0.0005176900000000, -0.0015831500000000 ] - [ -0.0019341500000000, 0.0005584600000000, -0.0007702200000000 ] - [ -0.0137441000000000, -0.0073131500000000, -0.0064584600000000 ] - [ -0.0009109500000000, -0.0012069400000000, -0.0011979100000000 ] - [ 0.0025483600000000, 0.0075822500000000, -0.0090121800000000 ] - [ -0.0000844000000000, -0.0001418000000000, -0.0000088900000000 ] - [ -0.0001738400000000, -0.0019451100000000, -0.0005172900000000 ] - [ -0.0009046500000000, -0.0028331200000000, -0.0001684900000000 ] - [ 0.0001100500000000, -0.0389460200000000, 0.0142324000000000 ] - [ 0.0000273500000000, -0.0001326600000000, 0.0003313100000000 ] - [ 0.0107606700000000, -0.0081924800000000, -0.0088694800000000 ] - [ 0.0000457900000000, 0.0002927000000000, -0.0000574100000000 ] - [ 0.0004897400000000, 0.0014885800000000, -0.0008977200000000 ] - [ -0.0015370400000000, 0.0013613600000000, -0.0012235000000000 ] - [ -0.0019655800000000, -0.0061468600000000, -0.0088863300000000 ] - [ -0.0001128900000000, -0.0001575800000000, 0.0004956000000000 ] - [ -0.0040169800000000, 0.0073949100000000, -0.0009588500000000 ] - [ -0.0000531600000000, 0.0002778600000000, 0.0002145800000000 ] - [ 0.0106130500000000, -0.0026156300000000, -0.0054839500000000 ] - [ 0.0003274400000000, -0.0019149700000000, -0.0012919400000000 ] - [ 0.0015953700000000, 0.0029144200000000, 0.0013556700000000 ] - [ -0.0005589200000000, 0.0022625900000000, 0.0006304200000000 ] - [ 0.0015097600000000, -0.0012199200000000, -0.0000357900000000 ] - [ 0.0004488300000000, -0.0013386900000000, -0.0001416500000000 ] - [ -0.0010196700000000, -0.0123936000000000, -0.0011308600000000 ] - [ -0.0004898300000000, -0.0004488900000000, 0.0004719100000000 ] - [ -0.0017384200000000, 0.0030487800000000, -0.0004297500000000 ] - [ -0.0004841300000000, 0.0005115900000000, 0.0001869700000000 ] - [ -0.0115006800000000, -0.0127339100000000, -0.0127183000000000 ] - [ 0.0050758400000000, -0.0007312500000000, -0.0002925000000000 ] - [ 0.0020387200000000, 0.0010430300000000, 0.0029716700000000 ] - [ -0.0071542300000000, -0.0009931200000000, 0.0011646100000000 ] - [ 0.0034488300000000, -0.0060574600000000, 0.0378136700000000 ] - [ 0.0000092300000000, 0.0014568600000000, -0.0012212800000000 ] - [ 0.0174031100000000, -0.0182034200000000, -0.0124057400000000 ] - [ -0.0032482600000000, -0.0026014500000000, -0.0014629000000000 ] - [ 0.0017469700000000, -0.0009220900000000, 0.0021520900000000 ] - [ -0.0142954900000000, -0.0171199000000000, -0.0163327400000000 ] - [ -0.0124929400000000, 0.0000753800000000, 0.0378282000000000 ] - [ -0.0006763500000000, 0.0000044700000000, 0.0007460400000000 ] - [ 0.0097690700000000, -0.0248581100000000, -0.0151713100000000 ] - [ -0.0008005900000000, -0.0002245200000000, 0.0007104000000000 ] - [ 0.0005857700000000, 0.0010464600000000, 0.0006443900000000 ] - [ 0.0083760900000000, 0.0017741800000000, 0.0005308400000000 ] - [ -0.0036065300000000, 0.1731686100000000, 0.0099273100000000 ] - [ 0.0000741500000000, 0.0007312700000000, 0.0000362500000000 ] - [ 0.0019191000000000, -0.0054658400000000, 0.0036651000000000 ] - [ 0.0006051600000000, -0.0066393700000000, 0.0028208200000000 ] - [ 0.0038469300000000, 0.0046719900000000, 0.0007540400000000 ] - [ 0.0020839300000000, 0.0061715400000000, 0.0006383900000000 ] - [ -0.0049845000000000, -0.0097118500000000, 0.0002640400000000 ] - [ 0.0003207500000000, -0.0009147400000000, -0.0008449700000000 ]- atom: 81 displacement: [ -0.0037575653796767, 0.0000000000000000, 0.0092671841687459 ] forces: - [ -0.0011167400000000, -0.0019099900000000, 0.0021100400000000 ] - [ 0.0025603000000000, -0.0000206700000000, -0.0002079500000000 ] - [ 0.0007783300000000, 0.0001052300000000, -0.0001546200000000 ] - [ 0.0023958000000000, 0.0027177600000000, 0.0089813600000000 ] - [ 0.0065448100000000, -0.0105680700000000, 0.0039168000000000 ] - [ 0.0000471800000000, -0.0004878100000000, 0.0002936500000000 ] - [ -0.0028569200000000, 0.0002769300000000, -0.0089330900000000 ] - [ -0.0000592600000000, -0.0003651100000000, -0.0006453300000000 ] - [ -0.0007932900000000, 0.0002705500000000, 0.0004161200000000 ] - [ 0.0017749900000000, 0.0013025500000000, -0.0026692000000000 ] - [ -0.0062834100000000, -0.0033744400000000, -0.0021149200000000 ] - [ 0.0016405900000000, 0.0017918900000000, -0.0012808700000000 ] - [ -0.0040524900000000, 0.0012510300000000, 0.0008323900000000 ] - [ 0.0129909800000000, 0.0002056000000000, -0.0003474700000000 ] - [ -0.0002032300000000, -0.0017740500000000, 0.0005601200000000 ] - [ -0.0090143100000000, 0.0003716400000000, -0.0021557200000000 ] - [ -0.0012392000000000, 0.0002613500000000, -0.0001261300000000 ] - [ 0.0046863700000000, -0.0024700700000000, -0.0033381200000000 ] - [ 0.0026124800000000, 0.0031784000000000, -0.0060817800000000 ] - [ -0.0015174200000000, -0.0011844000000000, 0.0007379600000000 ] - [ -0.0341700700000000, 0.0285350500000000, 0.0465461800000000 ] - [ -0.0012256300000000, 0.0009218400000000, 0.0007482300000000 ] - [ 0.0031758000000000, 0.0015584900000000, -0.0014778000000000 ] - [ -0.0032500600000000, -0.0035821300000000, 0.0016815400000000 ] - [ -0.0003983200000000, 0.0002908600000000, 0.0019114900000000 ] - [ 0.0017643700000000, 0.0004528900000000, 0.0000889400000000 ] - [ -0.0008127900000000, -0.0200183600000000, 0.0139897200000000 ] - [ 0.0007447800000000, -0.0001795300000000, 0.0007817300000000 ] - [ 0.0046779600000000, -0.0060615000000000, -0.0108100500000000 ] - [ 0.0000471800000000, -0.0003081800000000, 0.0000413800000000 ] - [ -0.0006906100000000, 0.0006437600000000, -0.0027315500000000 ] - [ -0.0025184600000000, -0.0000700300000000, -0.0027105300000000 ] - [ 0.0025362100000000, -0.0071683400000000, -0.0117412000000000 ] - [ -0.0001855100000000, 0.0001119500000000, 0.0005450600000000 ] - [ -0.0020972600000000, -0.0004125300000000, 0.0004899000000000 ] - [ 0.0017407900000000, 0.0006299800000000, -0.0045843100000000 ] - [ 0.0015483100000000, 0.0000740300000000, -0.0016824100000000 ] - [ -0.0015674900000000, 0.0003202300000000, 0.0032617300000000 ] - [ 0.0022224600000000, 0.0013068100000000, 0.0061791400000000 ] - [ 0.0029108500000000, 0.0008758200000000, 0.0005462400000000 ] - [ 0.0019516800000000, 0.0051200500000000, -0.0074387900000000 ] - [ -0.0002892100000000, -0.0005065500000000, -0.0003882600000000 ] - [ 0.0014382800000000, -0.0013235600000000, -0.0026340100000000 ] - [ -0.0020965800000000, -0.0001472600000000, 0.0000422000000000 ] - [ -0.0025400800000000, -0.0200988700000000, 0.0158260800000000 ] - [ 0.0003277900000000, 0.0000327400000000, 0.0000673200000000 ] - [ -0.0279630500000000, 0.0072096000000000, 0.0242171600000000 ] - [ -0.0001053900000000, 0.0007996400000000, 0.0004692300000000 ] - [ 0.0008562300000000, 0.0003723500000000, -0.0026186100000000 ] - [ -0.0018357800000000, 0.0010146400000000, -0.0008742900000000 ] - [ -0.0022951900000000, -0.0004321200000000, -0.0089707800000000 ] - [ -0.0006574500000000, -0.0001265400000000, -0.0006720600000000 ] - [ 0.0031265000000000, -0.0108090400000000, 0.0040085500000000 ] - [ -0.0003760100000000, -0.0003479300000000, 0.0009896900000000 ] - [ 0.0093220000000000, 0.0008593700000000, -0.0048908100000000 ] - [ 0.0002027600000000, -0.0016122700000000, -0.0007766000000000 ] - [ -0.0044699600000000, -0.0011597100000000, -0.0032395300000000 ] - [ -0.0004577000000000, -0.0009765300000000, -0.0033532200000000 ] - [ 0.0014947000000000, -0.0002310300000000, 0.0009308300000000 ] - [ 0.0005082400000000, 0.0000857000000000, 0.0014924600000000 ] - [ 0.0016479900000000, -0.0010094000000000, -0.0060249200000000 ] - [ -0.0009986100000000, 0.0000369900000000, -0.0000057800000000 ] - [ -0.0032771300000000, -0.0005168000000000, 0.0068924500000000 ] - [ 0.0000034000000000, 0.0002011100000000, 0.0005311900000000 ] - [ 0.0077427100000000, 0.0044630800000000, 0.0002347600000000 ] - [ -0.0085484900000000, 0.0006485900000000, 0.0019104300000000 ] - [ 0.0029313500000000, -0.0004116000000000, -0.0013965600000000 ] - [ -0.0100404400000000, -0.0019022600000000, 0.0035101000000000 ] - [ 0.0037374000000000, -0.0140829700000000, 0.0250876000000000 ] - [ -0.0006754400000000, 0.0021463100000000, -0.0010653100000000 ] - [ -0.0271787700000000, 0.0220508000000000, 0.0132237000000000 ] - [ 0.0007687200000000, -0.0003371800000000, -0.0012883100000000 ] - [ -0.0016040800000000, -0.0021607200000000, 0.0036476400000000 ] - [ 0.0139501200000000, 0.0065663800000000, 0.0065881200000000 ] - [ -0.0091892000000000, -0.0141828200000000, 0.0322648200000000 ] - [ -0.0004440600000000, 0.0005265800000000, 0.0017925600000000 ] - [ -0.0021903600000000, 0.0365145300000000, 0.0172588800000000 ] - [ -0.0009270300000000, -0.0003298600000000, 0.0002561600000000 ] - [ -0.0009857500000000, 0.0001540100000000, 0.0026397400000000 ] - [ 0.0090082300000000, 0.0001396400000000, -0.0034782800000000 ] - [ 0.0691390000000000, -0.0119979900000000, -0.1612719000000000 ] - [ -0.0017577200000000, -0.0010511300000000, -0.0018543500000000 ] - [ -0.0032798800000000, 0.0016233100000000, -0.0036928200000000 ] - [ -0.0014969700000000, 0.0013414600000000, -0.0064506200000000 ] - [ 0.0048105100000000, 0.0017986500000000, 0.0066243600000000 ] - [ 0.0034100100000000, 0.0012335700000000, 0.0087050100000000 ] - [ -0.0049666900000000, 0.0031717000000000, 0.0122820200000000 ] - [ 0.0009213100000000, 0.0001438700000000, 0.0000260700000000 ]- atom: 81 displacement: [ 0.0037575653796767, 0.0000000000000000, -0.0092671841687459 ] forces: - [ 0.0013396600000000, 0.0031412600000000, -0.0021857200000000 ] - [ -0.0023470000000000, 0.0011991300000000, 0.0001308400000000 ] - [ -0.0009925200000000, -0.0000990300000000, 0.0004365200000000 ] - [ -0.0025650200000000, -0.0027050700000000, -0.0085781800000000 ] - [ -0.0063129300000000, 0.0105338500000000, -0.0041909900000000 ] - [ 0.0001725400000000, 0.0004991200000000, -0.0005797500000000 ] - [ 0.0031097900000000, -0.0003415400000000, 0.0086695800000000 ] - [ 0.0002697000000000, 0.0003590600000000, 0.0003646200000000 ] - [ 0.0005811000000000, -0.0002786100000000, -0.0001272700000000 ] - [ -0.0019842700000000, -0.0012965000000000, 0.0029457100000000 ] - [ 0.0085547100000000, 0.0068933600000000, 0.0000510000000000 ] - [ 0.0005572800000000, 0.0017172500000000, -0.0007753700000000 ] - [ 0.0019087900000000, 0.0022743700000000, 0.0012393700000000 ] - [ -0.0151506300000000, 0.0032872400000000, 0.0023974300000000 ] - [ -0.0020050800000000, -0.0017341300000000, 0.0014956400000000 ] - [ 0.0068089800000000, -0.0038868100000000, 0.0041874000000000 ] - [ 0.0036943600000000, -0.0021911300000000, -0.0012785400000000 ] - [ -0.0022151600000000, 0.0005464500000000, 0.0019234600000000 ] - [ -0.0050513800000000, -0.0051030700000000, 0.0074593500000000 ] - [ -0.0009483100000000, -0.0007465800000000, 0.0006800600000000 ] - [ 0.0297648300000000, -0.0245993300000000, -0.0430616200000000 ] - [ -0.0012248500000000, 0.0010034200000000, 0.0006633400000000 ] - [ -0.0007138800000000, 0.0003721800000000, 0.0000594400000000 ] - [ 0.0056978100000000, 0.0054671800000000, -0.0030972500000000 ] - [ -0.0006218400000000, -0.0003280400000000, -0.0030123100000000 ] - [ -0.0027821300000000, -0.0004830900000000, -0.0011767100000000 ] - [ 0.0016750700000000, 0.0206878500000000, -0.0131369900000000 ] - [ 0.0002784200000000, 0.0001413600000000, 0.0003212200000000 ] - [ -0.0036522100000000, 0.0060947200000000, 0.0119264500000000 ] - [ 0.0009820000000000, 0.0003501100000000, 0.0010694400000000 ] - [ -0.0003380100000000, -0.0006035000000000, 0.0016232000000000 ] - [ 0.0015063800000000, 0.0000983500000000, 0.0015636000000000 ] - [ -0.0022872300000000, 0.0072911300000000, 0.0124090100000000 ] - [ 0.0004367300000000, -0.0000000100000000, 0.0001510700000000 ] - [ 0.0018315800000000, 0.0005301500000000, -0.0011327100000000 ] - [ -0.0019868700000000, -0.0005207600000000, 0.0038983800000000 ] - [ -0.0018051100000000, -0.0001926300000000, 0.0009806900000000 ] - [ 0.0013081900000000, -0.0004304800000000, -0.0039497000000000 ] - [ -0.0017511400000000, -0.0016690500000000, -0.0068435400000000 ] - [ -0.0022208400000000, -0.0011562200000000, -0.0010444500000000 ] - [ -0.0021738900000000, -0.0063085600000000, 0.0075643700000000 ] - [ 0.0000814700000000, -0.0006740300000000, 0.0004700300000000 ] - [ -0.0012406600000000, 0.0001311300000000, 0.0025485800000000 ] - [ 0.0023097800000000, -0.0010360100000000, -0.0001324200000000 ] - [ 0.0027899800000000, 0.0190419900000000, -0.0146270500000000 ] - [ -0.0000716600000000, -0.0001434800000000, 0.0006230300000000 ] - [ 0.0293896100000000, -0.0072400900000000, -0.0254115900000000 ] - [ -0.0001074800000000, 0.0003831300000000, -0.0003836800000000 ] - [ -0.0001733600000000, -0.0000913200000000, 0.0021132400000000 ] - [ 0.0025156700000000, -0.0007283400000000, 0.0003675500000000 ] - [ 0.0015951200000000, 0.0007617300000000, 0.0094516800000000 ] - [ -0.0000200700000000, 0.0004151000000000, 0.0011792100000000 ] - [ -0.0038170400000000, 0.0105532600000000, -0.0035055200000000 ] - [ -0.0003096500000000, 0.0000632200000000, -0.0004807200000000 ] - [ -0.0071077200000000, -0.0043272800000000, 0.0028350700000000 ] - [ 0.0020034400000000, -0.0018968800000000, -0.0012776800000000 ] - [ 0.0056322500000000, 0.0009079200000000, 0.0027950900000000 ] - [ 0.0016217800000000, 0.0007188100000000, 0.0028655800000000 ] - [ -0.0003358200000000, 0.0004822100000000, -0.0014053700000000 ] - [ 0.0006422400000000, 0.0001699300000000, -0.0019607400000000 ] - [ -0.0027964400000000, 0.0007472100000000, 0.0064931600000000 ] - [ -0.0001600800000000, -0.0002908300000000, 0.0004762800000000 ] - [ 0.0021292800000000, 0.0007738100000000, -0.0064262500000000 ] - [ -0.0011582700000000, 0.0000539200000000, -0.0000587800000000 ] - [ -0.0059413100000000, -0.0052673500000000, -0.0021630600000000 ] - [ 0.0103578700000000, -0.0013692800000000, -0.0037333500000000 ] - [ -0.0021849400000000, 0.0031048800000000, 0.0038221300000000 ] - [ 0.0107472000000000, 0.0045688000000000, -0.0010859000000000 ] - [ -0.0045486800000000, 0.0169826500000000, -0.0274505900000000 ] - [ -0.0000701900000000, 0.0005480200000000, -0.0013695800000000 ] - [ 0.0263126000000000, -0.0246138700000000, -0.0155487000000000 ] - [ -0.0015515700000000, -0.0023666400000000, -0.0011479500000000 ] - [ 0.0023578400000000, -0.0005346700000000, -0.0012045400000000 ] - [ -0.0132736500000000, -0.0091547400000000, -0.0040455600000000 ] - [ 0.0073780900000000, 0.0146289800000000, -0.0304143600000000 ] - [ -0.0014049500000000, 0.0001962600000000, 0.0000229900000000 ] - [ 0.0004310700000000, -0.0373957100000000, -0.0154937900000000 ] - [ -0.0009095100000000, -0.0003936900000000, 0.0015546600000000 ] - [ 0.0028375000000000, 0.0005868400000000, -0.0044434900000000 ] - [ -0.0071644300000000, 0.0005856000000000, 0.0016715100000000 ] - [ -0.0693679400000000, 0.0108129100000000, 0.1582811700000000 ] - [ 0.0008815300000000, 0.0002916900000000, 0.0000626400000000 ] - [ 0.0041471200000000, -0.0023923900000000, 0.0055124100000000 ] - [ 0.0023708800000000, -0.0020944100000000, 0.0082157800000000 ] - [ -0.0038960000000000, -0.0010238200000000, -0.0048255300000000 ] - [ -0.0025772300000000, -0.0004916900000000, -0.0069124900000000 ] - [ 0.0041022100000000, -0.0024109600000000, -0.0140699200000000 ] - [ -0.0017934800000000, 0.0006141100000000, -0.0018232500000000 ]