# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/07580f91-d68a-46db-b112-8b3d7068357f/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 Rb3TlCl6 / P2_1/c (14) / materials id 29384](https://mdr.nims.go.jp/datasets/c9146945-1157-478d-9631-27f150cc69bf) ## 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:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 13.240843920000000, 0.000000000000000, 0.083701750000000 ] # a - [ 0.000000000000000, 7.937905690000000, 0.000000000000000 ] # b - [ -3.851575970000000, 0.000000000000000, 11.870874250000000 ] # c points: - symbol: Cl # 1 coordinates: [ 0.871806410000000, 0.184455120000000, 0.847368390000000 ] mass: 35.453000 - symbol: Cl # 2 coordinates: [ 0.128193590000000, 0.684455120000000, 0.652631610000000 ] mass: 35.453000 - symbol: Cl # 3 coordinates: [ 0.128193590000000, 0.815544880000000, 0.152631610000000 ] mass: 35.453000 - symbol: Cl # 4 coordinates: [ 0.871806410000000, 0.315544880000000, 0.347368390000000 ] mass: 35.453000 - symbol: Cl # 5 coordinates: [ 0.650314840000000, 0.297937290000000, 0.991919970000000 ] mass: 35.453000 - symbol: Cl # 6 coordinates: [ 0.349685160000000, 0.797937290000000, 0.508080030000000 ] mass: 35.453000 - symbol: Cl # 7 coordinates: [ 0.349685160000000, 0.702062710000000, 0.008080030000000 ] mass: 35.453000 - symbol: Cl # 8 coordinates: [ 0.650314840000000, 0.202062710000000, 0.491919970000000 ] mass: 35.453000 - symbol: Cl # 9 coordinates: [ 0.123979110000000, 0.004939360000000, 0.877645370000000 ] mass: 35.453000 - symbol: Cl # 10 coordinates: [ 0.876020890000000, 0.504939360000000, 0.622354630000000 ] mass: 35.453000 - symbol: Cl # 11 coordinates: [ 0.876020890000000, 0.995060640000000, 0.122354630000000 ] mass: 35.453000 - symbol: Cl # 12 coordinates: [ 0.123979110000000, 0.495060640000000, 0.377645370000000 ] mass: 35.453000 - symbol: Cl # 13 coordinates: [ 0.499910430000000, 0.637168610000000, 0.808883890000000 ] mass: 35.453000 - symbol: Cl # 14 coordinates: [ 0.500089570000000, 0.137168610000000, 0.691116110000000 ] mass: 35.453000 - symbol: Cl # 15 coordinates: [ 0.500089570000000, 0.362831390000000, 0.191116110000000 ] mass: 35.453000 - symbol: Cl # 16 coordinates: [ 0.499910430000000, 0.862831390000000, 0.308883890000000 ] mass: 35.453000 - symbol: Cl # 17 coordinates: [ 0.651619510000000, 0.792486220000000, 0.605819760000000 ] mass: 35.453000 - symbol: Cl # 18 coordinates: [ 0.348380490000000, 0.292486220000000, 0.894180240000000 ] mass: 35.453000 - symbol: Cl # 19 coordinates: [ 0.348380490000000, 0.207513780000000, 0.394180240000000 ] mass: 35.453000 - symbol: Cl # 20 coordinates: [ 0.651619510000000, 0.707513780000000, 0.105819760000000 ] mass: 35.453000 - symbol: Cl # 21 coordinates: [ 0.904968330000000, 0.774223090000000, 0.395141760000000 ] mass: 35.453000 - symbol: Cl # 22 coordinates: [ 0.095031670000000, 0.274223090000000, 0.104858240000000 ] mass: 35.453000 - symbol: Cl # 23 coordinates: [ 0.095031670000000, 0.225776910000000, 0.604858240000000 ] mass: 35.453000 - symbol: Cl # 24 coordinates: [ 0.904968330000000, 0.725776910000000, 0.895141760000000 ] mass: 35.453000 - symbol: Rb # 25 coordinates: [ 0.682186540000000, 0.430915910000000, 0.734410810000000 ] mass: 85.467800 - symbol: Rb # 26 coordinates: [ 0.317813460000000, 0.930915910000000, 0.765589190000000 ] mass: 85.467800 - symbol: Rb # 27 coordinates: [ 0.317813460000000, 0.569084090000000, 0.265589190000000 ] mass: 85.467800 - symbol: Rb # 28 coordinates: [ 0.682186540000000, 0.069084090000000, 0.234410810000000 ] mass: 85.467800 - symbol: Rb # 29 coordinates: [ 0.682125170000000, 0.929023120000000, 0.882467080000000 ] mass: 85.467800 - symbol: Rb # 30 coordinates: [ 0.317874830000000, 0.429023120000000, 0.617532920000000 ] mass: 85.467800 - symbol: Rb # 31 coordinates: [ 0.317874830000000, 0.070976880000000, 0.117532920000000 ] mass: 85.467800 - symbol: Rb # 32 coordinates: [ 0.682125170000000, 0.570976880000000, 0.382467080000000 ] mass: 85.467800 - symbol: Rb # 33 coordinates: [ 0.908158810000000, 0.940346660000000, 0.645490680000000 ] mass: 85.467800 - symbol: Rb # 34 coordinates: [ 0.091841190000000, 0.440346660000000, 0.854509320000000 ] mass: 85.467800 - symbol: Rb # 35 coordinates: [ 0.091841190000000, 0.059653340000000, 0.354509320000000 ] mass: 85.467800 - symbol: Rb # 36 coordinates: [ 0.908158810000000, 0.559653340000000, 0.145490680000000 ] mass: 85.467800 - symbol: Tl # 37 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 204.383300 - symbol: Tl # 38 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 204.383300 - symbol: Tl # 39 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 204.383300 - symbol: Tl # 40 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 204.383300 reciprocal_lattice: # without 2pi - [ 0.075369301368209, 0.000000000000000, 0.024454019469163 ] # a* - [ 0.000000000000000, 0.125977813173036, 0.000000000000000 ] # b* - [ -0.000531430313214, 0.000000000000000, 0.084067368144844 ] # c*unit_cell: lattice: - [ 13.240843920000000, 0.000000000000000, 0.083701750000000 ] # a - [ 0.000000000000000, 7.937905690000000, 0.000000000000000 ] # b - [ -3.851575970000000, 0.000000000000000, 11.870874250000000 ] # c points: - symbol: Cl # 1 coordinates: [ 0.871806410000000, 0.184455120000000, 0.847368390000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 2 coordinates: [ 0.128193590000000, 0.684455120000000, 0.652631610000000 ] mass: 35.453000 reduced_to: 2 - symbol: Cl # 3 coordinates: [ 0.128193590000000, 0.815544880000000, 0.152631610000000 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 4 coordinates: [ 0.871806410000000, 0.315544880000000, 0.347368390000000 ] mass: 35.453000 reduced_to: 4 - symbol: Cl # 5 coordinates: [ 0.650314840000000, 0.297937290000000, 0.991919970000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 6 coordinates: [ 0.349685160000000, 0.797937290000000, 0.508080030000000 ] mass: 35.453000 reduced_to: 6 - symbol: Cl # 7 coordinates: [ 0.349685160000000, 0.702062710000000, 0.008080030000000 ] mass: 35.453000 reduced_to: 7 - symbol: Cl # 8 coordinates: [ 0.650314840000000, 0.202062710000000, 0.491919970000000 ] mass: 35.453000 reduced_to: 8 - symbol: Cl # 9 coordinates: [ 0.123979110000000, 0.004939360000000, 0.877645370000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 10 coordinates: [ 0.876020890000000, 0.504939360000000, 0.622354630000000 ] mass: 35.453000 reduced_to: 10 - symbol: Cl # 11 coordinates: [ 0.876020890000000, 0.995060640000000, 0.122354630000000 ] mass: 35.453000 reduced_to: 11 - symbol: Cl # 12 coordinates: [ 0.123979110000000, 0.495060640000000, 0.377645370000000 ] mass: 35.453000 reduced_to: 12 - symbol: Cl # 13 coordinates: [ 0.499910430000000, 0.637168610000000, 0.808883890000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 14 coordinates: [ 0.500089570000000, 0.137168610000000, 0.691116110000000 ] mass: 35.453000 reduced_to: 14 - symbol: Cl # 15 coordinates: [ 0.500089570000000, 0.362831390000000, 0.191116110000000 ] mass: 35.453000 reduced_to: 15 - symbol: Cl # 16 coordinates: [ 0.499910430000000, 0.862831390000000, 0.308883890000000 ] mass: 35.453000 reduced_to: 16 - symbol: Cl # 17 coordinates: [ 0.651619510000000, 0.792486220000000, 0.605819760000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 18 coordinates: [ 0.348380490000000, 0.292486220000000, 0.894180240000000 ] mass: 35.453000 reduced_to: 18 - symbol: Cl # 19 coordinates: [ 0.348380490000000, 0.207513780000000, 0.394180240000000 ] mass: 35.453000 reduced_to: 19 - symbol: Cl # 20 coordinates: [ 0.651619510000000, 0.707513780000000, 0.105819760000000 ] mass: 35.453000 reduced_to: 20 - symbol: Cl # 21 coordinates: [ 0.904968330000000, 0.774223090000000, 0.395141760000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 22 coordinates: [ 0.095031670000000, 0.274223090000000, 0.104858240000000 ] mass: 35.453000 reduced_to: 22 - symbol: Cl # 23 coordinates: [ 0.095031670000000, 0.225776910000000, 0.604858240000000 ] mass: 35.453000 reduced_to: 23 - symbol: Cl # 24 coordinates: [ 0.904968330000000, 0.725776910000000, 0.895141760000000 ] mass: 35.453000 reduced_to: 24 - symbol: Rb # 25 coordinates: [ 0.682186540000000, 0.430915910000000, 0.734410810000000 ] mass: 85.467800 reduced_to: 25 - symbol: Rb # 26 coordinates: [ 0.317813460000000, 0.930915910000000, 0.765589190000000 ] mass: 85.467800 reduced_to: 26 - symbol: Rb # 27 coordinates: [ 0.317813460000000, 0.569084090000000, 0.265589190000000 ] mass: 85.467800 reduced_to: 27 - symbol: Rb # 28 coordinates: [ 0.682186540000000, 0.069084090000000, 0.234410810000000 ] mass: 85.467800 reduced_to: 28 - symbol: Rb # 29 coordinates: [ 0.682125170000000, 0.929023120000000, 0.882467080000000 ] mass: 85.467800 reduced_to: 29 - symbol: Rb # 30 coordinates: [ 0.317874830000000, 0.429023120000000, 0.617532920000000 ] mass: 85.467800 reduced_to: 30 - symbol: Rb # 31 coordinates: [ 0.317874830000000, 0.070976880000000, 0.117532920000000 ] mass: 85.467800 reduced_to: 31 - symbol: Rb # 32 coordinates: [ 0.682125170000000, 0.570976880000000, 0.382467080000000 ] mass: 85.467800 reduced_to: 32 - symbol: Rb # 33 coordinates: [ 0.908158810000000, 0.940346660000000, 0.645490680000000 ] mass: 85.467800 reduced_to: 33 - symbol: Rb # 34 coordinates: [ 0.091841190000000, 0.440346660000000, 0.854509320000000 ] mass: 85.467800 reduced_to: 34 - symbol: Rb # 35 coordinates: [ 0.091841190000000, 0.059653340000000, 0.354509320000000 ] mass: 85.467800 reduced_to: 35 - symbol: Rb # 36 coordinates: [ 0.908158810000000, 0.559653340000000, 0.145490680000000 ] mass: 85.467800 reduced_to: 36 - symbol: Tl # 37 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 204.383300 reduced_to: 37 - symbol: Tl # 38 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 204.383300 reduced_to: 38 - symbol: Tl # 39 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 204.383300 reduced_to: 39 - symbol: Tl # 40 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 204.383300 reduced_to: 40supercell: lattice: - [ 13.240843920000000, 0.000000000000000, 0.083701750000000 ] # a - [ 0.000000000000000, 15.875811380000000, 0.000000000000000 ] # b - [ -3.851575970000000, 0.000000000000000, 11.870874250000000 ] # c points: - symbol: Cl # 1 coordinates: [ 0.871806410000000, 0.092227560000000, 0.847368390000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 2 coordinates: [ 0.871806410000000, 0.592227560000000, 0.847368390000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 3 coordinates: [ 0.128193590000000, 0.342227560000000, 0.652631610000000 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 4 coordinates: [ 0.128193590000000, 0.842227560000000, 0.652631610000000 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 5 coordinates: [ 0.128193590000000, 0.407772440000000, 0.152631610000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 6 coordinates: [ 0.128193590000000, 0.907772440000000, 0.152631610000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 7 coordinates: [ 0.871806410000000, 0.157772440000000, 0.347368390000000 ] mass: 35.453000 reduced_to: 7 - symbol: Cl # 8 coordinates: [ 0.871806410000000, 0.657772440000000, 0.347368390000000 ] mass: 35.453000 reduced_to: 7 - symbol: Cl # 9 coordinates: [ 0.650314840000000, 0.148968645000000, 0.991919970000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 10 coordinates: [ 0.650314840000000, 0.648968645000000, 0.991919970000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 11 coordinates: [ 0.349685160000000, 0.398968645000000, 0.508080030000000 ] mass: 35.453000 reduced_to: 11 - symbol: Cl # 12 coordinates: [ 0.349685160000000, 0.898968645000000, 0.508080030000000 ] mass: 35.453000 reduced_to: 11 - symbol: Cl # 13 coordinates: [ 0.349685160000000, 0.351031355000000, 0.008080030000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 14 coordinates: [ 0.349685160000000, 0.851031355000000, 0.008080030000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 15 coordinates: [ 0.650314840000000, 0.101031355000000, 0.491919970000000 ] mass: 35.453000 reduced_to: 15 - symbol: Cl # 16 coordinates: [ 0.650314840000000, 0.601031355000000, 0.491919970000000 ] mass: 35.453000 reduced_to: 15 - symbol: Cl # 17 coordinates: [ 0.123979110000000, 0.002469680000000, 0.877645370000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 18 coordinates: [ 0.123979110000000, 0.502469680000000, 0.877645370000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 19 coordinates: [ 0.876020890000000, 0.252469680000000, 0.622354630000000 ] mass: 35.453000 reduced_to: 19 - symbol: Cl # 20 coordinates: [ 0.876020890000000, 0.752469680000000, 0.622354630000000 ] mass: 35.453000 reduced_to: 19 - symbol: Cl # 21 coordinates: [ 0.876020890000000, 0.497530320000000, 0.122354630000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 22 coordinates: [ 0.876020890000000, 0.997530320000000, 0.122354630000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 23 coordinates: [ 0.123979110000000, 0.247530320000000, 0.377645370000000 ] mass: 35.453000 reduced_to: 23 - symbol: Cl # 24 coordinates: [ 0.123979110000000, 0.747530320000000, 0.377645370000000 ] mass: 35.453000 reduced_to: 23 - symbol: Cl # 25 coordinates: [ 0.499910430000000, 0.318584305000000, 0.808883890000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 26 coordinates: [ 0.499910430000000, 0.818584305000000, 0.808883890000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 27 coordinates: [ 0.500089570000000, 0.068584305000000, 0.691116110000000 ] mass: 35.453000 reduced_to: 27 - symbol: Cl # 28 coordinates: [ 0.500089570000000, 0.568584305000000, 0.691116110000000 ] mass: 35.453000 reduced_to: 27 - symbol: Cl # 29 coordinates: [ 0.500089570000000, 0.181415695000000, 0.191116110000000 ] mass: 35.453000 reduced_to: 29 - symbol: Cl # 30 coordinates: [ 0.500089570000000, 0.681415695000000, 0.191116110000000 ] mass: 35.453000 reduced_to: 29 - symbol: Cl # 31 coordinates: [ 0.499910430000000, 0.431415695000000, 0.308883890000000 ] mass: 35.453000 reduced_to: 31 - symbol: Cl # 32 coordinates: [ 0.499910430000000, 0.931415695000000, 0.308883890000000 ] mass: 35.453000 reduced_to: 31 - symbol: Cl # 33 coordinates: [ 0.651619510000000, 0.396243110000000, 0.605819760000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 34 coordinates: [ 0.651619510000000, 0.896243110000000, 0.605819760000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 35 coordinates: [ 0.348380490000000, 0.146243110000000, 0.894180240000000 ] mass: 35.453000 reduced_to: 35 - symbol: Cl # 36 coordinates: [ 0.348380490000000, 0.646243110000000, 0.894180240000000 ] mass: 35.453000 reduced_to: 35 - symbol: Cl # 37 coordinates: [ 0.348380490000000, 0.103756890000000, 0.394180240000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 38 coordinates: [ 0.348380490000000, 0.603756890000000, 0.394180240000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 39 coordinates: [ 0.651619510000000, 0.353756890000000, 0.105819760000000 ] mass: 35.453000 reduced_to: 39 - symbol: Cl # 40 coordinates: [ 0.651619510000000, 0.853756890000000, 0.105819760000000 ] mass: 35.453000 reduced_to: 39 - symbol: Cl # 41 coordinates: [ 0.904968330000000, 0.387111545000000, 0.395141760000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 42 coordinates: [ 0.904968330000000, 0.887111545000000, 0.395141760000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 43 coordinates: [ 0.095031670000000, 0.137111545000000, 0.104858240000000 ] mass: 35.453000 reduced_to: 43 - symbol: Cl # 44 coordinates: [ 0.095031670000000, 0.637111545000000, 0.104858240000000 ] mass: 35.453000 reduced_to: 43 - symbol: Cl # 45 coordinates: [ 0.095031670000000, 0.112888455000000, 0.604858240000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 46 coordinates: [ 0.095031670000000, 0.612888455000000, 0.604858240000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 47 coordinates: [ 0.904968330000000, 0.362888455000000, 0.895141760000000 ] mass: 35.453000 reduced_to: 47 - symbol: Cl # 48 coordinates: [ 0.904968330000000, 0.862888455000000, 0.895141760000000 ] mass: 35.453000 reduced_to: 47 - symbol: Rb # 49 coordinates: [ 0.682186540000000, 0.215457955000000, 0.734410810000000 ] mass: 85.467800 reduced_to: 49 - symbol: Rb # 50 coordinates: [ 0.682186540000000, 0.715457955000000, 0.734410810000000 ] mass: 85.467800 reduced_to: 49 - symbol: Rb # 51 coordinates: [ 0.317813460000000, 0.465457955000000, 0.765589190000000 ] mass: 85.467800 reduced_to: 51 - symbol: Rb # 52 coordinates: [ 0.317813460000000, 0.965457955000000, 0.765589190000000 ] mass: 85.467800 reduced_to: 51 - symbol: Rb # 53 coordinates: [ 0.317813460000000, 0.284542045000000, 0.265589190000000 ] mass: 85.467800 reduced_to: 53 - symbol: Rb # 54 coordinates: [ 0.317813460000000, 0.784542045000000, 0.265589190000000 ] mass: 85.467800 reduced_to: 53 - symbol: Rb # 55 coordinates: [ 0.682186540000000, 0.034542045000000, 0.234410810000000 ] mass: 85.467800 reduced_to: 55 - symbol: Rb # 56 coordinates: [ 0.682186540000000, 0.534542045000000, 0.234410810000000 ] mass: 85.467800 reduced_to: 55 - symbol: Rb # 57 coordinates: [ 0.682125170000000, 0.464511560000000, 0.882467080000000 ] mass: 85.467800 reduced_to: 57 - symbol: Rb # 58 coordinates: [ 0.682125170000000, 0.964511560000000, 0.882467080000000 ] mass: 85.467800 reduced_to: 57 - symbol: Rb # 59 coordinates: [ 0.317874830000000, 0.214511560000000, 0.617532920000000 ] mass: 85.467800 reduced_to: 59 - symbol: Rb # 60 coordinates: [ 0.317874830000000, 0.714511560000000, 0.617532920000000 ] mass: 85.467800 reduced_to: 59 - symbol: Rb # 61 coordinates: [ 0.317874830000000, 0.035488440000000, 0.117532920000000 ] mass: 85.467800 reduced_to: 61 - symbol: Rb # 62 coordinates: [ 0.317874830000000, 0.535488440000000, 0.117532920000000 ] mass: 85.467800 reduced_to: 61 - symbol: Rb # 63 coordinates: [ 0.682125170000000, 0.285488440000000, 0.382467080000000 ] mass: 85.467800 reduced_to: 63 - symbol: Rb # 64 coordinates: [ 0.682125170000000, 0.785488440000000, 0.382467080000000 ] mass: 85.467800 reduced_to: 63 - symbol: Rb # 65 coordinates: [ 0.908158810000000, 0.470173330000000, 0.645490680000000 ] mass: 85.467800 reduced_to: 65 - symbol: Rb # 66 coordinates: [ 0.908158810000000, 0.970173330000000, 0.645490680000000 ] mass: 85.467800 reduced_to: 65 - symbol: Rb # 67 coordinates: [ 0.091841190000000, 0.220173330000000, 0.854509320000000 ] mass: 85.467800 reduced_to: 67 - symbol: Rb # 68 coordinates: [ 0.091841190000000, 0.720173330000000, 0.854509320000000 ] mass: 85.467800 reduced_to: 67 - symbol: Rb # 69 coordinates: [ 0.091841190000000, 0.029826670000000, 0.354509320000000 ] mass: 85.467800 reduced_to: 69 - symbol: Rb # 70 coordinates: [ 0.091841190000000, 0.529826670000000, 0.354509320000000 ] mass: 85.467800 reduced_to: 69 - symbol: Rb # 71 coordinates: [ 0.908158810000000, 0.279826670000000, 0.145490680000000 ] mass: 85.467800 reduced_to: 71 - symbol: Rb # 72 coordinates: [ 0.908158810000000, 0.779826670000000, 0.145490680000000 ] mass: 85.467800 reduced_to: 71 - symbol: Tl # 73 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 204.383300 reduced_to: 73 - symbol: Tl # 74 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 204.383300 reduced_to: 73 - symbol: Tl # 75 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 204.383300 reduced_to: 75 - symbol: Tl # 76 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 204.383300 reduced_to: 75 - symbol: Tl # 77 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 204.383300 reduced_to: 77 - symbol: Tl # 78 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 204.383300 reduced_to: 77 - symbol: Tl # 79 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 204.383300 reduced_to: 79 - symbol: Tl # 80 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 204.383300 reduced_to: 79displacements:- atom: 1 displacement: [ 0.0099998002003458, 0.0000000000000000, 0.0000632135520573 ] forces: - [ -0.0258835300000000, 0.0129551900000000, -0.0145883100000000 ] - [ -0.0000271900000000, -0.0017829800000000, -0.0004638500000000 ] - [ -0.0000612200000000, -0.0015348300000000, 0.0003106800000000 ] - [ -0.0000611000000000, -0.0019187000000000, 0.0001868400000000 ] - [ -0.0000941400000000, 0.0017812200000000, 0.0004027200000000 ] - [ -0.0005035600000000, 0.0017701300000000, 0.0002562700000000 ] - [ -0.0001845400000000, 0.0016964500000000, -0.0005239700000000 ] - [ -0.0000462500000000, 0.0015763600000000, -0.0005167200000000 ] - [ 0.0010815100000000, -0.0010187400000000, -0.0013403400000000 ] - [ -0.0007664700000000, 0.0000249700000000, -0.0007854300000000 ] - [ 0.0008392700000000, -0.0000000300000000, 0.0008252200000000 ] - [ 0.0009611200000000, 0.0001274400000000, 0.0008356600000000 ] - [ 0.0009333900000000, 0.0000793200000000, 0.0007791400000000 ] - [ 0.0012183400000000, -0.0003744700000000, 0.0008001300000000 ] - [ -0.0005931200000000, 0.0002123700000000, -0.0002369300000000 ] - [ -0.0007818900000000, -0.0001108200000000, -0.0007197300000000 ] - [ 0.0072565800000000, -0.0034008400000000, 0.0009248500000000 ] - [ -0.0010580400000000, -0.0001493800000000, 0.0010136000000000 ] - [ 0.0001681100000000, -0.0000231600000000, -0.0008596300000000 ] - [ 0.0008906000000000, -0.0002121100000000, -0.0010643700000000 ] - [ 0.0009138400000000, 0.0000827300000000, -0.0010228600000000 ] - [ -0.0005060800000000, 0.0005238600000000, -0.0015651100000000 ] - [ -0.0011041300000000, 0.0002374000000000, 0.0011188600000000 ] - [ -0.0009331600000000, 0.0000729100000000, 0.0009712000000000 ] - [ 0.0006026000000000, -0.0001348600000000, -0.0006357900000000 ] - [ 0.0005931500000000, 0.0004177000000000, -0.0005907900000000 ] - [ 0.0004568500000000, 0.0003089400000000, 0.0011312900000000 ] - [ -0.0001092100000000, -0.0000160600000000, 0.0005305400000000 ] - [ 0.0002327500000000, 0.0000083300000000, 0.0003460000000000 ] - [ -0.0001124800000000, -0.0001225700000000, 0.0006306400000000 ] - [ 0.0002240100000000, -0.0000703100000000, -0.0004556400000000 ] - [ 0.0002695500000000, 0.0000083900000000, -0.0002975300000000 ] - [ -0.0001680800000000, 0.0004828100000000, -0.0000803600000000 ] - [ -0.0002866700000000, 0.0013480100000000, 0.0000039500000000 ] - [ 0.0011674000000000, 0.0014602800000000, 0.0006808400000000 ] - [ 0.0003426800000000, 0.0009086800000000, 0.0003162300000000 ] - [ 0.0006179900000000, -0.0011141600000000, 0.0007619800000000 ] - [ 0.0003191000000000, -0.0010177900000000, 0.0004047800000000 ] - [ -0.0003420600000000, -0.0013178400000000, -0.0005829000000000 ] - [ -0.0001349300000000, -0.0007507400000000, -0.0005698700000000 ] - [ 0.0003240900000000, -0.0009708800000000, 0.0008908700000000 ] - [ 0.0003859700000000, -0.0010051200000000, 0.0007485300000000 ] - [ 0.0010024700000000, 0.0005934000000000, 0.0024113400000000 ] - [ -0.0004657300000000, -0.0010278900000000, -0.0008706800000000 ] - [ -0.0004631400000000, 0.0013250200000000, -0.0012570000000000 ] - [ -0.0004178200000000, 0.0008221000000000, -0.0008701400000000 ] - [ 0.0000695200000000, 0.0007048700000000, 0.0006987800000000 ] - [ -0.0010766900000000, -0.0004520300000000, 0.0004675700000000 ] - [ 0.0039766500000000, -0.0039311700000000, 0.0028738600000000 ] - [ 0.0003402700000000, -0.0005760300000000, 0.0003893500000000 ] - [ -0.0002998100000000, -0.0004675400000000, -0.0003070400000000 ] - [ -0.0011097200000000, -0.0004958500000000, 0.0000251900000000 ] - [ -0.0004697800000000, 0.0003197900000000, -0.0005237300000000 ] - [ -0.0002511300000000, 0.0005610700000000, -0.0004158400000000 ] - [ 0.0002799000000000, 0.0003624600000000, 0.0004157200000000 ] - [ 0.0001808000000000, 0.0006075400000000, 0.0003209400000000 ] - [ 0.0008393100000000, -0.0005555600000000, 0.0003967400000000 ] - [ 0.0030124100000000, 0.0002488700000000, 0.0002255300000000 ] - [ -0.0011500500000000, -0.0007672900000000, -0.0004441000000000 ] - [ -0.0009256500000000, -0.0007532300000000, -0.0003630100000000 ] - [ -0.0015008700000000, 0.0008198300000000, -0.0009835400000000 ] - [ -0.0008307400000000, 0.0007972900000000, -0.0003706500000000 ] - [ 0.0008749800000000, 0.0008523700000000, 0.0002724100000000 ] - [ 0.0008971200000000, 0.0007215100000000, 0.0003211300000000 ] - [ 0.0004562400000000, -0.0003390900000000, -0.0001970600000000 ] - [ 0.0022072700000000, -0.0020217500000000, -0.0015644900000000 ] - [ 0.0010768000000000, -0.0003657300000000, 0.0007320500000000 ] - [ -0.0003910400000000, -0.0000822100000000, 0.0002347800000000 ] - [ -0.0002706700000000, 0.0005342100000000, -0.0000230700000000 ] - [ -0.0003385900000000, 0.0004367900000000, 0.0002249300000000 ] - [ 0.0008301100000000, 0.0004040500000000, 0.0001011100000000 ] - [ 0.0004863000000000, 0.0005058900000000, -0.0003125600000000 ] - [ 0.0008291000000000, -0.0004227900000000, 0.0000654200000000 ] - [ 0.0001289000000000, 0.0003083700000000, 0.0002462300000000 ] - [ 0.0092851800000000, -0.0083844000000000, 0.0109737300000000 ] - [ 0.0002371900000000, 0.0002078200000000, 0.0001648500000000 ] - [ -0.0016237900000000, 0.0005694400000000, -0.0000377800000000 ] - [ -0.0005700000000000, 0.0000338900000000, 0.0002047400000000 ] - [ -0.0006273700000000, -0.0004074300000000, -0.0009801300000000 ] - [ -0.0002689400000000, 0.0002763300000000, -0.0002162300000000 ]- atom: 1 displacement: [ -0.0099998002003458, 0.0000000000000000, -0.0000632135520573 ] forces: - [ 0.0259257600000000, -0.0160740600000000, 0.0134670700000000 ] - [ 0.0000672200000000, -0.0015047000000000, -0.0004740400000000 ] - [ 0.0000202600000000, -0.0017540200000000, 0.0006263800000000 ] - [ 0.0000187900000000, -0.0013706700000000, 0.0007496300000000 ] - [ 0.0000541200000000, 0.0015076500000000, 0.0005355100000000 ] - [ 0.0004555300000000, 0.0015236100000000, 0.0006757700000000 ] - [ 0.0002247300000000, 0.0015911500000000, -0.0004141800000000 ] - [ 0.0000866300000000, 0.0017136300000000, -0.0004209000000000 ] - [ -0.0025494300000000, 0.0010180200000000, -0.0001755700000000 ] - [ -0.0006821300000000, -0.0000357000000000, -0.0007371900000000 ] - [ 0.0006097600000000, -0.0000100100000000, 0.0006976700000000 ] - [ 0.0004875100000000, -0.0001398100000000, 0.0006864100000000 ] - [ 0.0005154100000000, -0.0000679400000000, 0.0007445300000000 ] - [ 0.0002313500000000, 0.0003838700000000, 0.0007232900000000 ] - [ -0.0008545400000000, -0.0002027500000000, -0.0012893200000000 ] - [ -0.0006666600000000, 0.0001227900000000, -0.0008036700000000 ] - [ -0.0091462600000000, 0.0030851000000000, 0.0010955200000000 ] - [ -0.0009611900000000, -0.0001024600000000, 0.0010003100000000 ] - [ 0.0018464500000000, -0.0002363600000000, -0.0011448800000000 ] - [ 0.0011262900000000, -0.0000387000000000, -0.0009476000000000 ] - [ 0.0011052100000000, 0.0001697200000000, -0.0009908000000000 ] - [ 0.0025468600000000, -0.0002674300000000, -0.0004676300000000 ] - [ -0.0009139100000000, 0.0000141500000000, 0.0008937500000000 ] - [ -0.0010850400000000, 0.0001797100000000, 0.0010412200000000 ] - [ -0.0002827800000000, 0.0002363700000000, -0.0004180800000000 ] - [ -0.0002734700000000, -0.0003226100000000, -0.0004632900000000 ] - [ -0.0007807600000000, -0.0002125400000000, -0.0000822700000000 ] - [ -0.0002126900000000, 0.0001154200000000, 0.0005235100000000 ] - [ -0.0005577500000000, -0.0001085000000000, 0.0007125200000000 ] - [ -0.0002094700000000, 0.0000232200000000, 0.0004240800000000 ] - [ 0.0000978400000000, -0.0000280000000000, -0.0005983400000000 ] - [ 0.0000528600000000, -0.0001077000000000, -0.0007569300000000 ] - [ -0.0003667800000000, 0.0014635400000000, -0.0006394800000000 ] - [ -0.0002458800000000, 0.0005917500000000, -0.0007222200000000 ] - [ -0.0006350100000000, 0.0004806100000000, 0.0000365100000000 ] - [ 0.0001918500000000, 0.0010326300000000, 0.0004017100000000 ] - [ -0.0000843200000000, -0.0008278300000000, -0.0000459500000000 ] - [ 0.0002158700000000, -0.0009237500000000, 0.0003126900000000 ] - [ -0.0001916500000000, -0.0006211100000000, -0.0001329100000000 ] - [ -0.0003984100000000, -0.0011913700000000, -0.0001446000000000 ] - [ 0.0005703100000000, -0.0009193800000000, 0.0008617000000000 ] - [ 0.0005079800000000, -0.0008808900000000, 0.0010018600000000 ] - [ -0.0018985800000000, -0.0024739500000000, -0.0041439400000000 ] - [ -0.0004290100000000, -0.0008597900000000, -0.0008811400000000 ] - [ -0.0004346000000000, 0.0005628400000000, -0.0004940600000000 ] - [ -0.0004771200000000, 0.0010671500000000, -0.0008811600000000 ] - [ 0.0008253900000000, 0.0011816600000000, 0.0010527600000000 ] - [ 0.0019688300000000, 0.0023659300000000, 0.0012812100000000 ] - [ -0.0037639000000000, 0.0030224000000000, -0.0023742600000000 ] - [ -0.0000384400000000, -0.0004549400000000, 0.0001974000000000 ] - [ -0.0000036200000000, -0.0005641300000000, -0.0002801400000000 ] - [ 0.0008054500000000, -0.0005336600000000, -0.0006108100000000 ] - [ 0.0001669900000000, 0.0007108700000000, -0.0000635500000000 ] - [ -0.0000521300000000, 0.0004691000000000, -0.0001713100000000 ] - [ 0.0000203300000000, 0.0006700300000000, 0.0001715600000000 ] - [ 0.0001230100000000, 0.0004223000000000, 0.0002664200000000 ] - [ 0.0007105500000000, -0.0009888000000000, 0.0002853800000000 ] - [ -0.0015764000000000, -0.0018867800000000, 0.0004744700000000 ] - [ -0.0003983500000000, -0.0007754800000000, -0.0002365400000000 ] - [ -0.0006245800000000, -0.0007888700000000, -0.0003188600000000 ] - [ -0.0000477900000000, 0.0007228000000000, 0.0002988800000000 ] - [ -0.0007195800000000, 0.0007444300000000, -0.0003119500000000 ] - [ 0.0006740200000000, 0.0006896200000000, 0.0004095000000000 ] - [ 0.0006527900000000, 0.0008207100000000, 0.0003612100000000 ] - [ 0.0002096500000000, -0.0004784800000000, -0.0002522900000000 ] - [ -0.0015423500000000, 0.0011820500000000, 0.0010869100000000 ] - [ -0.0016667700000000, -0.0003972100000000, -0.0002770100000000 ] - [ -0.0002718700000000, -0.0007373700000000, 0.0002143600000000 ] - [ -0.0003932000000000, 0.0002843400000000, 0.0004758100000000 ] - [ -0.0003271100000000, 0.0003807300000000, 0.0002248100000000 ] - [ -0.0001665600000000, 0.0004164900000000, -0.0005495300000000 ] - [ 0.0001786100000000, 0.0003085600000000, -0.0001342800000000 ] - [ -0.0008238100000000, 0.0004243900000000, -0.0000662500000000 ] - [ -0.0001257500000000, -0.0003110800000000, -0.0002450000000000 ] - [ -0.0092756500000000, 0.0081822600000000, -0.0107193500000000 ] - [ -0.0002360500000000, -0.0002084900000000, -0.0001639500000000 ] - [ 0.0016304400000000, -0.0005758300000000, 0.0000360200000000 ] - [ 0.0005693500000000, -0.0000312600000000, -0.0002077000000000 ] - [ 0.0006271900000000, 0.0004120800000000, 0.0009870000000000 ] - [ 0.0002701700000000, -0.0002792500000000, 0.0002176000000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0143284200000000, -0.0316674800000000, 0.0184330100000000 ] - [ -0.0001184300000000, -0.0009123300000000, -0.0006818100000000 ] - [ 0.0002553100000000, -0.0014878300000000, 0.0004108000000000 ] - [ -0.0001306400000000, -0.0014866900000000, 0.0006110300000000 ] - [ 0.0001167800000000, 0.0017656800000000, 0.0006583100000000 ] - [ 0.0000971700000000, 0.0010095200000000, 0.0007467500000000 ] - [ -0.0000304600000000, 0.0011680200000000, -0.0008410800000000 ] - [ 0.0000882400000000, 0.0019311900000000, -0.0003907100000000 ] - [ -0.0015230500000000, -0.0001088300000000, -0.0004144400000000 ] - [ -0.0007267100000000, 0.0002778600000000, -0.0007580000000000 ] - [ 0.0006900300000000, 0.0001050000000000, 0.0007182400000000 ] - [ 0.0006966400000000, -0.0001343400000000, 0.0007766400000000 ] - [ 0.0007650100000000, 0.0000057100000000, 0.0008366800000000 ] - [ 0.0006055400000000, 0.0001518000000000, 0.0007032200000000 ] - [ -0.0009992200000000, -0.0005880800000000, -0.0011223300000000 ] - [ -0.0006093100000000, 0.0003281400000000, -0.0007915000000000 ] - [ -0.0060226000000000, -0.0000664700000000, 0.0015259600000000 ] - [ -0.0008109700000000, 0.0001782700000000, 0.0009836300000000 ] - [ 0.0022722700000000, 0.0006213600000000, -0.0027242200000000 ] - [ 0.0008795300000000, 0.0000828900000000, -0.0007688000000000 ] - [ 0.0009065800000000, 0.0004018600000000, -0.0008427500000000 ] - [ 0.0029619300000000, 0.0001968500000000, -0.0042616500000000 ] - [ -0.0009731900000000, 0.0000101300000000, 0.0009896700000000 ] - [ -0.0011318000000000, 0.0002463900000000, 0.0010052700000000 ] - [ -0.0002336100000000, 0.0001454500000000, -0.0003070800000000 ] - [ 0.0003141700000000, 0.0002541200000000, -0.0004500300000000 ] - [ -0.0003738900000000, -0.0005183300000000, 0.0004560600000000 ] - [ -0.0002029600000000, 0.0003035300000000, 0.0005941900000000 ] - [ -0.0003070900000000, -0.0002066200000000, 0.0006449900000000 ] - [ -0.0001027800000000, 0.0001423100000000, 0.0004087700000000 ] - [ 0.0001261500000000, 0.0000723000000000, -0.0005896000000000 ] - [ 0.0001825000000000, -0.0002193600000000, -0.0006125400000000 ] - [ -0.0005088900000000, 0.0016005600000000, -0.0007145800000000 ] - [ 0.0001107800000000, 0.0006475800000000, 0.0000757800000000 ] - [ 0.0000211400000000, 0.0004767500000000, 0.0002331600000000 ] - [ 0.0003023300000000, 0.0012103500000000, 0.0004059800000000 ] - [ 0.0001849400000000, -0.0011152400000000, 0.0002679500000000 ] - [ 0.0002180100000000, -0.0008012900000000, 0.0003181200000000 ] - [ -0.0003101400000000, -0.0008404800000000, -0.0002589500000000 ] - [ 0.0000118500000000, -0.0007694100000000, -0.0003956200000000 ] - [ 0.0004961500000000, -0.0006416200000000, 0.0006273100000000 ] - [ 0.0003818800000000, -0.0007139500000000, 0.0008476400000000 ] - [ -0.0002094800000000, -0.0026857100000000, -0.0003567400000000 ] - [ -0.0004490500000000, -0.0005236300000000, -0.0008756800000000 ] - [ -0.0001736000000000, 0.0003206800000000, -0.0008776500000000 ] - [ -0.0005356500000000, 0.0012961100000000, -0.0009219700000000 ] - [ 0.0008436300000000, 0.0025351400000000, 0.0014173700000000 ] - [ 0.0004610000000000, 0.0074165200000000, 0.0003129700000000 ] - [ -0.0034197100000000, 0.0027556100000000, -0.0021593300000000 ] - [ -0.0001248700000000, -0.0009942200000000, -0.0000003800000000 ] - [ -0.0001557300000000, -0.0007743700000000, -0.0002960100000000 ] - [ 0.0002312800000000, -0.0003122600000000, -0.0005180400000000 ] - [ -0.0001076500000000, 0.0005979300000000, -0.0002808200000000 ] - [ -0.0001088000000000, 0.0004233000000000, -0.0002078000000000 ] - [ -0.0002293500000000, 0.0009494800000000, 0.0004223400000000 ] - [ 0.0001717900000000, 0.0002381400000000, 0.0003121400000000 ] - [ 0.0009077200000000, -0.0011924400000000, 0.0002925500000000 ] - [ 0.0026433700000000, 0.0020864500000000, -0.0004680600000000 ] - [ -0.0007322500000000, -0.0006425400000000, -0.0002537300000000 ] - [ -0.0006919200000000, -0.0009200500000000, -0.0003920600000000 ] - [ -0.0005167700000000, 0.0010620000000000, -0.0000080800000000 ] - [ -0.0008121700000000, 0.0005562800000000, -0.0003415400000000 ] - [ 0.0008643500000000, 0.0007736900000000, 0.0005639000000000 ] - [ 0.0006417500000000, 0.0006664900000000, 0.0003315000000000 ] - [ 0.0002556100000000, -0.0008530100000000, -0.0001679000000000 ] - [ -0.0011830600000000, 0.0026395300000000, 0.0018628800000000 ] - [ -0.0009660100000000, 0.0001926400000000, 0.0001062400000000 ] - [ 0.0000953600000000, -0.0010513900000000, 0.0001817100000000 ] - [ -0.0001246800000000, 0.0007438300000000, 0.0005499100000000 ] - [ -0.0003420300000000, 0.0001485700000000, 0.0001822000000000 ] - [ 0.0003369400000000, 0.0001782300000000, -0.0010422500000000 ] - [ 0.0002666500000000, -0.0001335700000000, 0.0003486000000000 ] - [ -0.0011457400000000, 0.0005151800000000, 0.0008847800000000 ] - [ 0.0002976500000000, -0.0006330500000000, -0.0001669100000000 ] - [ -0.0082815100000000, 0.0153248200000000, -0.0143570600000000 ] - [ -0.0003830800000000, -0.0015728700000000, -0.0005173400000000 ] - [ 0.0005818000000000, 0.0000627500000000, -0.0001554500000000 ] - [ -0.0001312200000000, -0.0005865200000000, -0.0000107300000000 ] - [ 0.0000721800000000, 0.0010416700000000, 0.0000483100000000 ] - [ 0.0002556400000000, -0.0007046600000000, 0.0002046700000000 ]- atom: 1 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0144627500000000, 0.0286700400000000, -0.0196937800000000 ] - [ 0.0001570400000000, -0.0023743000000000, -0.0002577900000000 ] - [ -0.0002929400000000, -0.0018009900000000, 0.0005276000000000 ] - [ 0.0000909400000000, -0.0018001100000000, 0.0003274900000000 ] - [ -0.0001540500000000, 0.0015219600000000, 0.0002826500000000 ] - [ -0.0001450200000000, 0.0022934200000000, 0.0001776600000000 ] - [ 0.0000696600000000, 0.0021168900000000, -0.0000992800000000 ] - [ -0.0000485600000000, 0.0013585900000000, -0.0005469600000000 ] - [ 0.0000759200000000, 0.0000914400000000, -0.0011087400000000 ] - [ -0.0007245600000000, -0.0002873000000000, -0.0007648100000000 ] - [ 0.0007590800000000, -0.0001160300000000, 0.0008048300000000 ] - [ 0.0007536400000000, 0.0001235500000000, 0.0007465800000000 ] - [ 0.0006848800000000, 0.0000038400000000, 0.0006872000000000 ] - [ 0.0008424900000000, -0.0001393200000000, 0.0008201300000000 ] - [ -0.0004491100000000, 0.0005957200000000, -0.0003989500000000 ] - [ -0.0008401000000000, -0.0003160500000000, -0.0007325200000000 ] - [ 0.0040235200000000, -0.0001736000000000, 0.0004795600000000 ] - [ -0.0012034100000000, -0.0004298000000000, 0.0010293800000000 ] - [ -0.0002423400000000, -0.0008671200000000, 0.0006924000000000 ] - [ 0.0011383400000000, -0.0003331900000000, -0.0012457900000000 ] - [ 0.0011089000000000, -0.0001486300000000, -0.0011682500000000 ] - [ -0.0009540700000000, 0.0000641000000000, 0.0022565000000000 ] - [ -0.0010423200000000, 0.0002401700000000, 0.0010224900000000 ] - [ -0.0008851300000000, 0.0000068500000000, 0.0010078000000000 ] - [ 0.0005526900000000, -0.0000469800000000, -0.0007445000000000 ] - [ 0.0000080300000000, -0.0001539800000000, -0.0006044100000000 ] - [ 0.0000537100000000, 0.0006139500000000, 0.0005988300000000 ] - [ -0.0001197200000000, -0.0002040500000000, 0.0004598500000000 ] - [ -0.0000157900000000, 0.0001055900000000, 0.0004096400000000 ] - [ -0.0002195000000000, -0.0002405300000000, 0.0006453800000000 ] - [ 0.0001955300000000, -0.0001714200000000, -0.0004650700000000 ] - [ 0.0001396300000000, 0.0001205000000000, -0.0004415200000000 ] - [ -0.0000280100000000, 0.0003444100000000, -0.0000055800000000 ] - [ -0.0006440400000000, 0.0012971600000000, -0.0007907900000000 ] - [ 0.0005144100000000, 0.0014624700000000, 0.0004854600000000 ] - [ 0.0002341500000000, 0.0007329300000000, 0.0003127900000000 ] - [ 0.0003506200000000, -0.0008278800000000, 0.0004493300000000 ] - [ 0.0003175500000000, -0.0011399000000000, 0.0003996300000000 ] - [ -0.0002271700000000, -0.0011033600000000, -0.0004594800000000 ] - [ -0.0005468500000000, -0.0011710700000000, -0.0003225200000000 ] - [ 0.0003984800000000, -0.0012457700000000, 0.0011220500000000 ] - [ 0.0005118900000000, -0.0011727200000000, 0.0009028800000000 ] - [ -0.0006946300000000, 0.0007806700000000, -0.0014068700000000 ] - [ -0.0004445500000000, -0.0013647400000000, -0.0008750000000000 ] - [ -0.0007204300000000, 0.0015632400000000, -0.0008724700000000 ] - [ -0.0003585400000000, 0.0005940300000000, -0.0008297800000000 ] - [ 0.0000548900000000, -0.0006328400000000, 0.0003400900000000 ] - [ 0.0004341300000000, -0.0056463600000000, 0.0014484400000000 ] - [ 0.0036066100000000, -0.0037055200000000, 0.0026662100000000 ] - [ 0.0004316800000000, -0.0000380800000000, 0.0005903500000000 ] - [ -0.0001493800000000, -0.0002572400000000, -0.0002917500000000 ] - [ -0.0005348200000000, -0.0007185200000000, -0.0000703000000000 ] - [ -0.0001961000000000, 0.0004352700000000, -0.0003061900000000 ] - [ -0.0001954300000000, 0.0006048500000000, -0.0003797100000000 ] - [ 0.0005334500000000, 0.0000820500000000, 0.0001658700000000 ] - [ 0.0001335900000000, 0.0007914000000000, 0.0002758200000000 ] - [ 0.0006456200000000, -0.0003519800000000, 0.0003898000000000 ] - [ -0.0011777100000000, -0.0036777900000000, 0.0011671400000000 ] - [ -0.0008186100000000, -0.0008978200000000, -0.0004279800000000 ] - [ -0.0008592400000000, -0.0006239000000000, -0.0002903700000000 ] - [ -0.0010309900000000, 0.0004801800000000, -0.0006737800000000 ] - [ -0.0007399200000000, 0.0009850800000000, -0.0003414900000000 ] - [ 0.0006878800000000, 0.0007698500000000, 0.0001201500000000 ] - [ 0.0009099700000000, 0.0008740000000000, 0.0003508800000000 ] - [ 0.0004097200000000, 0.0000332900000000, -0.0002802100000000 ] - [ 0.0018946200000000, -0.0035027900000000, -0.0023928000000000 ] - [ 0.0003266900000000, -0.0009865500000000, 0.0003421400000000 ] - [ -0.0007647700000000, 0.0002319500000000, 0.0002685500000000 ] - [ -0.0005423800000000, 0.0000743500000000, -0.0000974000000000 ] - [ -0.0003245600000000, 0.0006680900000000, 0.0002666900000000 ] - [ 0.0003283000000000, 0.0006411800000000, 0.0005870600000000 ] - [ 0.0003996900000000, 0.0009486000000000, -0.0008011600000000 ] - [ 0.0011365500000000, -0.0005087500000000, -0.0008806700000000 ] - [ -0.0002986000000000, 0.0006279800000000, 0.0001671200000000 ] - [ 0.0085818500000000, -0.0155234100000000, 0.0148542600000000 ] - [ 0.0003781800000000, 0.0015647200000000, 0.0005098800000000 ] - [ -0.0005818500000000, -0.0000567600000000, 0.0001530400000000 ] - [ 0.0001320700000000, 0.0005820900000000, 0.0000097900000000 ] - [ -0.0000749500000000, -0.0010407100000000, -0.0000500700000000 ] - [ -0.0002537000000000, 0.0007014100000000, -0.0002026000000000 ]- atom: 1 displacement: [ -0.0030861799400282, 0.0000000000000000, 0.0095118606685426 ] forces: - [ -0.0053263900000000, 0.0122758400000000, -0.0271542800000000 ] - [ 0.0000393800000000, -0.0018040300000000, -0.0004990200000000 ] - [ -0.0002737300000000, -0.0018123500000000, 0.0004291300000000 ] - [ -0.0001559100000000, -0.0015045700000000, 0.0004667600000000 ] - [ -0.0000595400000000, 0.0017814900000000, 0.0003804900000000 ] - [ -0.0000696900000000, 0.0018820000000000, -0.0001710300000000 ] - [ 0.0000267200000000, 0.0019817900000000, 0.0001906200000000 ] - [ -0.0000058200000000, 0.0015905500000000, -0.0004009000000000 ] - [ -0.0015383900000000, 0.0006178700000000, -0.0008828500000000 ] - [ -0.0007215400000000, -0.0001253300000000, -0.0007991300000000 ] - [ 0.0007628100000000, -0.0000200800000000, 0.0008118000000000 ] - [ 0.0008288900000000, 0.0000286800000000, 0.0008276900000000 ] - [ 0.0007758500000000, 0.0000099600000000, 0.0006786000000000 ] - [ 0.0007070100000000, -0.0000384600000000, 0.0007474100000000 ] - [ -0.0001822500000000, 0.0002479700000000, -0.0001447900000000 ] - [ -0.0007375400000000, -0.0000775200000000, -0.0007209800000000 ] - [ -0.0005728300000000, 0.0003314900000000, -0.0011268300000000 ] - [ -0.0010054400000000, -0.0001932100000000, 0.0009366300000000 ] - [ -0.0000397000000000, -0.0012263700000000, 0.0005268100000000 ] - [ 0.0009716700000000, 0.0000675000000000, -0.0010081700000000 ] - [ 0.0010154900000000, 0.0001111400000000, -0.0010443900000000 ] - [ -0.0019853900000000, -0.0022936000000000, 0.0043126100000000 ] - [ -0.0012198500000000, 0.0001823900000000, 0.0013691700000000 ] - [ -0.0010008200000000, 0.0000975600000000, 0.0010939200000000 ] - [ 0.0004175400000000, 0.0000802300000000, -0.0009038200000000 ] - [ 0.0000967800000000, -0.0000192100000000, -0.0006953800000000 ] - [ 0.0001930500000000, 0.0002412700000000, 0.0005070700000000 ] - [ -0.0001241800000000, -0.0000272300000000, 0.0004687300000000 ] - [ -0.0002034100000000, -0.0000001400000000, 0.0007295300000000 ] - [ -0.0002100800000000, -0.0001326200000000, 0.0006283700000000 ] - [ 0.0001978500000000, -0.0000437700000000, -0.0004071000000000 ] - [ 0.0001702300000000, 0.0000371200000000, -0.0002064900000000 ] - [ -0.0000989900000000, 0.0005948600000000, -0.0001639100000000 ] - [ 0.0000890500000000, 0.0013138000000000, -0.0002103700000000 ] - [ 0.0001903900000000, 0.0010374200000000, 0.0001845700000000 ] - [ 0.0002560700000000, 0.0009098300000000, 0.0003180300000000 ] - [ 0.0005782700000000, -0.0011027800000000, 0.0007030500000000 ] - [ 0.0002882400000000, -0.0010070300000000, 0.0004015900000000 ] - [ -0.0002762100000000, -0.0008430000000000, -0.0003132700000000 ] - [ -0.0005912600000000, -0.0012548800000000, -0.0004736200000000 ] - [ 0.0003486700000000, -0.0011159700000000, 0.0011861500000000 ] - [ 0.0003010500000000, -0.0010021100000000, 0.0016135900000000 ] - [ 0.0025962900000000, 0.0008322000000000, 0.0019706100000000 ] - [ -0.0004237100000000, -0.0010423400000000, -0.0008894400000000 ] - [ -0.0009075400000000, 0.0008630000000000, -0.0006024000000000 ] - [ -0.0004623200000000, 0.0009040500000000, -0.0008595400000000 ] - [ 0.0003806900000000, 0.0007069600000000, 0.0005683100000000 ] - [ 0.0004509900000000, -0.0007765900000000, -0.0004114300000000 ] - [ 0.0009931500000000, -0.0012467700000000, 0.0009236300000000 ] - [ 0.0002206000000000, -0.0004727400000000, 0.0005105700000000 ] - [ -0.0001317700000000, -0.0004405400000000, -0.0002402100000000 ] - [ -0.0002404300000000, -0.0005708700000000, -0.0001201600000000 ] - [ -0.0003719900000000, 0.0002699100000000, -0.0005380800000000 ] - [ -0.0002038900000000, 0.0005461500000000, -0.0003976900000000 ] - [ 0.0007587100000000, 0.0003351200000000, -0.0001810700000000 ] - [ 0.0001528000000000, 0.0005676300000000, 0.0002207900000000 ] - [ 0.0007513100000000, -0.0006681300000000, 0.0004518600000000 ] - [ -0.0007468800000000, -0.0023002600000000, 0.0016884300000000 ] - [ -0.0007828800000000, -0.0007428600000000, -0.0003780500000000 ] - [ -0.0007771400000000, -0.0007675000000000, -0.0003129000000000 ] - [ -0.0011929100000000, 0.0009684000000000, -0.0004331200000000 ] - [ -0.0007888200000000, 0.0008007600000000, -0.0003508100000000 ] - [ 0.0007224500000000, 0.0008462300000000, 0.0000082500000000 ] - [ 0.0008309000000000, 0.0007136600000000, 0.0001540300000000 ] - [ 0.0003563900000000, -0.0001804300000000, -0.0001598900000000 ] - [ -0.0007145700000000, 0.0010468600000000, 0.0023636100000000 ] - [ 0.0000458300000000, -0.0003215100000000, 0.0011429900000000 ] - [ -0.0004707500000000, -0.0002725700000000, 0.0003409800000000 ] - [ -0.0004897500000000, 0.0004052400000000, -0.0005992700000000 ] - [ -0.0003074700000000, 0.0004546900000000, 0.0001620200000000 ] - [ 0.0005825400000000, -0.0002376500000000, -0.0005223900000000 ] - [ 0.0003035300000000, 0.0009840200000000, -0.0004655800000000 ] - [ 0.0010683300000000, 0.0000391500000000, -0.0012696700000000 ] - [ 0.0000425400000000, -0.0000028800000000, -0.0002904700000000 ] - [ 0.0073928400000000, -0.0110090100000000, 0.0164246000000000 ] - [ 0.0000919900000000, 0.0002525800000000, 0.0002688400000000 ] - [ 0.0003127000000000, -0.0005249600000000, 0.0002334500000000 ] - [ 0.0002056500000000, 0.0003113900000000, 0.0001733700000000 ] - [ -0.0008840100000000, -0.0002919100000000, -0.0005812900000000 ] - [ -0.0002194600000000, 0.0002450200000000, -0.0001888300000000 ]- atom: 1 displacement: [ 0.0030861799400282, 0.0000000000000000, -0.0095118606685426 ] forces: - [ 0.0050390800000000, -0.0151083400000000, 0.0259901300000000 ] - [ 0.0000000900000000, -0.0014849800000000, -0.0004378900000000 ] - [ 0.0002363800000000, -0.0014745800000000, 0.0005122400000000 ] - [ 0.0001189900000000, -0.0017848700000000, 0.0004736100000000 ] - [ 0.0000200100000000, 0.0015077900000000, 0.0005571300000000 ] - [ 0.0000248000000000, 0.0014157800000000, 0.0010942400000000 ] - [ 0.0000129100000000, 0.0013071700000000, -0.0011299100000000 ] - [ 0.0000449300000000, 0.0016972000000000, -0.0005374900000000 ] - [ 0.0000880000000000, -0.0006296700000000, -0.0006415800000000 ] - [ -0.0007279700000000, 0.0001141900000000, -0.0007240300000000 ] - [ 0.0006872700000000, 0.0000095700000000, 0.0007122800000000 ] - [ 0.0006209000000000, -0.0000397000000000, 0.0006964300000000 ] - [ 0.0006742100000000, 0.0000004200000000, 0.0008447800000000 ] - [ 0.0007411900000000, 0.0000506500000000, 0.0007756600000000 ] - [ -0.0012723900000000, -0.0002375000000000, -0.0013811800000000 ] - [ -0.0007127700000000, 0.0000882000000000, -0.0008018700000000 ] - [ -0.0014659400000000, -0.0005775900000000, 0.0031468000000000 ] - [ -0.0010128900000000, -0.0000593400000000, 0.0010779300000000 ] - [ 0.0020649800000000, 0.0009922700000000, -0.0025562700000000 ] - [ 0.0010439000000000, -0.0003224600000000, -0.0010031600000000 ] - [ 0.0010024400000000, 0.0001410500000000, -0.0009697600000000 ] - [ 0.0039588700000000, 0.0025048200000000, -0.0062455600000000 ] - [ -0.0007960200000000, 0.0000701200000000, 0.0006435400000000 ] - [ -0.0010146900000000, 0.0001544600000000, 0.0009189200000000 ] - [ -0.0000959700000000, 0.0000186600000000, -0.0001485700000000 ] - [ 0.0002258600000000, 0.0001192700000000, -0.0003583300000000 ] - [ -0.0005155900000000, -0.0001419600000000, 0.0005511600000000 ] - [ -0.0001978600000000, 0.0001262400000000, 0.0005863300000000 ] - [ -0.0001183600000000, -0.0000988700000000, 0.0003231400000000 ] - [ -0.0001124900000000, 0.0000333800000000, 0.0004258900000000 ] - [ 0.0001240100000000, -0.0000549200000000, -0.0006467700000000 ] - [ 0.0001514500000000, -0.0001368600000000, -0.0008489400000000 ] - [ -0.0004372600000000, 0.0013463500000000, -0.0005529500000000 ] - [ -0.0006273200000000, 0.0006270700000000, -0.0005064100000000 ] - [ 0.0003450400000000, 0.0009032900000000, 0.0005341900000000 ] - [ 0.0002799300000000, 0.0010324300000000, 0.0004010400000000 ] - [ -0.0000426100000000, -0.0008393100000000, 0.0000151800000000 ] - [ 0.0002476800000000, -0.0009347100000000, 0.0003167300000000 ] - [ -0.0002602600000000, -0.0011002300000000, -0.0004060400000000 ] - [ 0.0000544900000000, -0.0006877700000000, -0.0002468900000000 ] - [ 0.0005455200000000, -0.0007699600000000, 0.0005633100000000 ] - [ 0.0005951700000000, -0.0008914700000000, 0.0001362800000000 ] - [ -0.0034612700000000, -0.0027017300000000, -0.0036987400000000 ] - [ -0.0004704900000000, -0.0008460500000000, -0.0008621000000000 ] - [ 0.0000162900000000, 0.0010264700000000, -0.0011480500000000 ] - [ -0.0004315900000000, 0.0009845200000000, -0.0008908400000000 ] - [ 0.0005120700000000, 0.0011767600000000, 0.0011825300000000 ] - [ 0.0004425600000000, 0.0026780800000000, 0.0021557700000000 ] - [ -0.0006853500000000, 0.0002135600000000, -0.0003302900000000 ] - [ 0.0000837600000000, -0.0005584100000000, 0.0000761600000000 ] - [ -0.0001734100000000, -0.0005903200000000, -0.0003477900000000 ] - [ -0.0000631700000000, -0.0004603200000000, -0.0004696200000000 ] - [ 0.0000665800000000, 0.0007601800000000, -0.0000490200000000 ] - [ -0.0001004700000000, 0.0004840200000000, -0.0001888800000000 ] - [ -0.0004508900000000, 0.0006945300000000, 0.0007712400000000 ] - [ 0.0001521200000000, 0.0004630900000000, 0.0003682100000000 ] - [ 0.0007995500000000, -0.0008737300000000, 0.0002309800000000 ] - [ 0.0022777100000000, 0.0007375000000000, -0.0010130500000000 ] - [ -0.0007695500000000, -0.0007996500000000, -0.0003050600000000 ] - [ -0.0007747700000000, -0.0007747500000000, -0.0003697300000000 ] - [ -0.0003572100000000, 0.0005747000000000, -0.0002464500000000 ] - [ -0.0007624600000000, 0.0007415600000000, -0.0003311100000000 ] - [ 0.0008301100000000, 0.0006951200000000, 0.0006763900000000 ] - [ 0.0007214000000000, 0.0008296900000000, 0.0005298600000000 ] - [ 0.0003101600000000, -0.0006385700000000, -0.0002906800000000 ] - [ 0.0014453500000000, -0.0019748900000000, -0.0029316100000000 ] - [ -0.0007104300000000, -0.0004945300000000, -0.0006971900000000 ] - [ -0.0001943600000000, -0.0005468500000000, 0.0001072600000000 ] - [ -0.0001795500000000, 0.0004128200000000, 0.0010495800000000 ] - [ -0.0003592300000000, 0.0003630600000000, 0.0002885900000000 ] - [ 0.0000835000000000, 0.0010556600000000, 0.0000778200000000 ] - [ 0.0003608400000000, -0.0001644500000000, 0.0000197400000000 ] - [ -0.0010751500000000, -0.0000413900000000, 0.0012726300000000 ] - [ -0.0000454500000000, 0.0000079700000000, 0.0002900600000000 ] - [ -0.0070713100000000, 0.0106652300000000, -0.0161799400000000 ] - [ -0.0000908900000000, -0.0002504400000000, -0.0002660900000000 ] - [ -0.0003163000000000, 0.0005293200000000, -0.0002316900000000 ] - [ -0.0002046200000000, -0.0003114100000000, -0.0001718000000000 ] - [ 0.0008888800000000, 0.0002936800000000, 0.0005806600000000 ] - [ 0.0002193400000000, -0.0002453300000000, 0.0001889400000000 ]- atom: 9 displacement: [ 0.0099998002003458, 0.0000000000000000, 0.0000632135520573 ] forces: - [ 0.0018433700000000, -0.0024473400000000, -0.0007408400000000 ] - [ -0.0000227300000000, -0.0016450200000000, -0.0004796100000000 ] - [ 0.0002171900000000, -0.0016149800000000, 0.0006558700000000 ] - [ 0.0000952900000000, -0.0016098100000000, 0.0005459500000000 ] - [ 0.0001896000000000, 0.0016857300000000, 0.0005893500000000 ] - [ 0.0004740200000000, 0.0015245800000000, 0.0006111600000000 ] - [ 0.0001483100000000, 0.0019206700000000, 0.0001491400000000 ] - [ -0.0000377200000000, 0.0015291100000000, -0.0005004900000000 ] - [ -0.0343630100000000, 0.0220614500000000, 0.0020254200000000 ] - [ -0.0007180300000000, -0.0002156900000000, -0.0007576000000000 ] - [ 0.0007084300000000, -0.0001954300000000, 0.0009274100000000 ] - [ 0.0007105400000000, 0.0000547900000000, 0.0007310100000000 ] - [ -0.0006120100000000, 0.0007155000000000, 0.0008026600000000 ] - [ 0.0006238900000000, 0.0002033000000000, 0.0007566900000000 ] - [ -0.0008624400000000, 0.0001030400000000, -0.0011857800000000 ] - [ -0.0007962900000000, -0.0001015900000000, -0.0008107500000000 ] - [ 0.0000709400000000, 0.0000116600000000, 0.0007969600000000 ] - [ -0.0007905100000000, -0.0001104100000000, 0.0009393600000000 ] - [ 0.0012191800000000, -0.0000146100000000, -0.0011387400000000 ] - [ 0.0010489400000000, -0.0001934500000000, -0.0010452800000000 ] - [ 0.0006681100000000, 0.0001673000000000, -0.0008813600000000 ] - [ 0.0026800700000000, -0.0011097400000000, -0.0004781800000000 ] - [ -0.0007906800000000, 0.0001597700000000, 0.0012140600000000 ] - [ -0.0009661800000000, 0.0000718000000000, 0.0010508500000000 ] - [ -0.0004659800000000, -0.0023834800000000, 0.0021410300000000 ] - [ -0.0001453200000000, -0.0001365700000000, -0.0005556400000000 ] - [ -0.0006909500000000, 0.0001673400000000, 0.0003343200000000 ] - [ -0.0002269000000000, -0.0001143900000000, 0.0005857900000000 ] - [ 0.0034177200000000, -0.0002327000000000, -0.0045523300000000 ] - [ -0.0002056200000000, -0.0001619800000000, 0.0005724900000000 ] - [ 0.0002135200000000, -0.0002810400000000, -0.0007155100000000 ] - [ 0.0000569600000000, 0.0000990700000000, -0.0006984600000000 ] - [ -0.0005472200000000, 0.0011572100000000, -0.0004786700000000 ] - [ -0.0003950400000000, 0.0010156600000000, -0.0007027200000000 ] - [ 0.0057510200000000, 0.0023046000000000, 0.0031248200000000 ] - [ 0.0002560100000000, 0.0008754500000000, 0.0003594700000000 ] - [ 0.0004344300000000, -0.0006706800000000, 0.0000301700000000 ] - [ 0.0003518100000000, -0.0011316800000000, 0.0004259100000000 ] - [ -0.0024299200000000, -0.0033322400000000, -0.0017461300000000 ] - [ -0.0006091300000000, -0.0012785500000000, -0.0003176600000000 ] - [ 0.0002948800000000, -0.0007518900000000, 0.0008554100000000 ] - [ 0.0004732900000000, -0.0011056600000000, 0.0009890000000000 ] - [ 0.0003008500000000, -0.0007259400000000, -0.0006915000000000 ] - [ -0.0004347300000000, -0.0010600200000000, -0.0008790400000000 ] - [ -0.0000984100000000, 0.0008847400000000, -0.0005318200000000 ] - [ -0.0003916600000000, 0.0008705200000000, -0.0008515600000000 ] - [ 0.0007768500000000, 0.0015680200000000, 0.0009113000000000 ] - [ 0.0007542700000000, 0.0005745700000000, 0.0007637400000000 ] - [ 0.0006621000000000, -0.0012560400000000, 0.0014031600000000 ] - [ 0.0002209100000000, -0.0003017200000000, 0.0003974300000000 ] - [ -0.0004910600000000, -0.0001619700000000, -0.0003393700000000 ] - [ -0.0001231700000000, -0.0011916000000000, -0.0006592000000000 ] - [ -0.0008386600000000, 0.0008286300000000, -0.0002234100000000 ] - [ -0.0002401300000000, 0.0005572600000000, -0.0003289100000000 ] - [ 0.0015828000000000, 0.0008612000000000, -0.0009459500000000 ] - [ 0.0002210100000000, 0.0008617200000000, 0.0004251500000000 ] - [ 0.0012785500000000, -0.0007080400000000, 0.0003615500000000 ] - [ 0.0013713200000000, -0.0005298900000000, 0.0005608000000000 ] - [ -0.0008394900000000, -0.0008556400000000, -0.0010194800000000 ] - [ -0.0008085400000000, -0.0007002700000000, -0.0003303100000000 ] - [ -0.0015984400000000, 0.0000237100000000, -0.0001138500000000 ] - [ -0.0008973200000000, 0.0008755500000000, -0.0003849500000000 ] - [ 0.0012872900000000, 0.0008264200000000, 0.0009070800000000 ] - [ 0.0008534400000000, 0.0008421400000000, 0.0003450200000000 ] - [ 0.0003353000000000, -0.0004211600000000, -0.0001524200000000 ] - [ 0.0001580200000000, -0.0003055000000000, -0.0000007200000000 ] - [ -0.0013133000000000, -0.0003435900000000, 0.0002070600000000 ] - [ -0.0004498100000000, -0.0003193900000000, 0.0002355100000000 ] - [ -0.0005803400000000, 0.0003460400000000, -0.0001047900000000 ] - [ -0.0004025200000000, 0.0004356500000000, 0.0001779800000000 ] - [ -0.0004266800000000, -0.0008607100000000, -0.0012498200000000 ] - [ 0.0003240500000000, 0.0007338700000000, -0.0003502900000000 ] - [ -0.0005317000000000, -0.0003475200000000, -0.0004870300000000 ] - [ -0.0001376000000000, 0.0002109400000000, -0.0000880800000000 ] - [ -0.0023048300000000, 0.0006905800000000, -0.0000565200000000 ] - [ -0.0001098400000000, -0.0003608700000000, -0.0002850900000000 ] - [ 0.0257994500000000, -0.0168023000000000, -0.0007693900000000 ] - [ 0.0003828600000000, 0.0003066400000000, -0.0000019100000000 ] - [ 0.0002317300000000, -0.0003681000000000, 0.0005863400000000 ] - [ 0.0002055700000000, 0.0003329900000000, 0.0001347100000000 ]- atom: 9 displacement: [ -0.0099998002003458, 0.0000000000000000, -0.0000632135520573 ] forces: - [ -0.0017829800000000, -0.0008529100000000, -0.0002072600000000 ] - [ 0.0000625000000000, -0.0016437900000000, -0.0004588900000000 ] - [ -0.0002569200000000, -0.0016727200000000, 0.0002829700000000 ] - [ -0.0001358400000000, -0.0016802000000000, 0.0003913000000000 ] - [ -0.0002284500000000, 0.0016050700000000, 0.0003486200000000 ] - [ -0.0005130100000000, 0.0017629000000000, 0.0003279000000000 ] - [ -0.0001113200000000, 0.0013667100000000, -0.0010891300000000 ] - [ 0.0000772900000000, 0.0017603900000000, -0.0004379300000000 ] - [ 0.0338282900000000, -0.0229098600000000, -0.0035994300000000 ] - [ -0.0007325600000000, 0.0002074400000000, -0.0007649900000000 ] - [ 0.0007409900000000, 0.0001867800000000, 0.0005958800000000 ] - [ 0.0007404800000000, -0.0000628700000000, 0.0007927900000000 ] - [ 0.0021023800000000, -0.0007332800000000, 0.0007182700000000 ] - [ 0.0008271700000000, -0.0001944300000000, 0.0007660600000000 ] - [ -0.0005880100000000, -0.0000957600000000, -0.0003372500000000 ] - [ -0.0006533400000000, 0.0001114700000000, -0.0007126900000000 ] - [ -0.0020899300000000, -0.0002655000000000, 0.0012171100000000 ] - [ -0.0012265400000000, -0.0001414300000000, 0.0010739300000000 ] - [ 0.0007989800000000, -0.0002370200000000, -0.0008756200000000 ] - [ 0.0009688900000000, -0.0000584900000000, -0.0009685300000000 ] - [ 0.0013491200000000, 0.0000859700000000, -0.0011317600000000 ] - [ -0.0006496900000000, 0.0013415000000000, -0.0015241600000000 ] - [ -0.0012281000000000, 0.0000921700000000, 0.0008002500000000 ] - [ -0.0010525900000000, 0.0001802700000000, 0.0009624700000000 ] - [ 0.0008011000000000, 0.0024939600000000, -0.0032150200000000 ] - [ 0.0004674200000000, 0.0002364300000000, -0.0004977200000000 ] - [ 0.0003684800000000, -0.0000652200000000, 0.0007317300000000 ] - [ -0.0000953900000000, 0.0002131700000000, 0.0004684400000000 ] - [ -0.0037857100000000, 0.0001279000000000, 0.0056903000000000 ] - [ -0.0001158400000000, 0.0000636200000000, 0.0004808800000000 ] - [ 0.0001083800000000, 0.0001829900000000, -0.0003395600000000 ] - [ 0.0002673100000000, -0.0001980400000000, -0.0003568900000000 ] - [ 0.0000119100000000, 0.0007864900000000, -0.0002393600000000 ] - [ -0.0001414600000000, 0.0009283800000000, -0.0000147400000000 ] - [ -0.0053103000000000, -0.0003918500000000, -0.0024577700000000 ] - [ 0.0002786800000000, 0.0010671700000000, 0.0003582000000000 ] - [ 0.0001010200000000, -0.0012746900000000, 0.0006912900000000 ] - [ 0.0001827600000000, -0.0008109400000000, 0.0002912600000000 ] - [ 0.0019104800000000, 0.0013835000000000, 0.0010291000000000 ] - [ 0.0000751000000000, -0.0006583200000000, -0.0004004000000000 ] - [ 0.0005989300000000, -0.0011368800000000, 0.0008963200000000 ] - [ 0.0004200700000000, -0.0007836600000000, 0.0007620900000000 ] - [ -0.0011942800000000, -0.0011646000000000, -0.0010593400000000 ] - [ -0.0004601300000000, -0.0008298700000000, -0.0008732500000000 ] - [ -0.0007972500000000, 0.0010055300000000, -0.0012218700000000 ] - [ -0.0005030000000000, 0.0010190300000000, -0.0009002400000000 ] - [ 0.0001192900000000, 0.0003264100000000, 0.0008408300000000 ] - [ 0.0001372500000000, 0.0013126800000000, 0.0009869000000000 ] - [ -0.0003455900000000, 0.0002303000000000, -0.0008266100000000 ] - [ 0.0000845700000000, -0.0007295100000000, 0.0001905600000000 ] - [ 0.0001852200000000, -0.0008684300000000, -0.0002503800000000 ] - [ -0.0001870400000000, 0.0001637500000000, 0.0000714600000000 ] - [ 0.0005341400000000, 0.0001995900000000, -0.0003643200000000 ] - [ -0.0000660500000000, 0.0004737100000000, -0.0002596500000000 ] - [ -0.0012737200000000, 0.0001692000000000, 0.0015443400000000 ] - [ 0.0000845100000000, 0.0001696600000000, 0.0001639000000000 ] - [ 0.0002751900000000, -0.0008348400000000, 0.0003202600000000 ] - [ 0.0001908600000000, -0.0010221400000000, 0.0001171100000000 ] - [ -0.0007157900000000, -0.0006871000000000, 0.0003378700000000 ] - [ -0.0007442600000000, -0.0008423700000000, -0.0003526200000000 ] - [ 0.0000449600000000, 0.0015223200000000, -0.0005709400000000 ] - [ -0.0006560000000000, 0.0006681000000000, -0.0002969300000000 ] - [ 0.0002629600000000, 0.0007155600000000, -0.0002234500000000 ] - [ 0.0006988900000000, 0.0006993300000000, 0.0003381400000000 ] - [ 0.0003310800000000, -0.0003974300000000, -0.0002965800000000 ] - [ 0.0005090800000000, -0.0005104900000000, -0.0004464400000000 ] - [ 0.0006472400000000, -0.0004779500000000, 0.0002423600000000 ] - [ -0.0002175900000000, -0.0004981600000000, 0.0002135200000000 ] - [ -0.0000871100000000, 0.0004723400000000, 0.0005524600000000 ] - [ -0.0002647000000000, 0.0003815900000000, 0.0002708700000000 ] - [ 0.0010990000000000, 0.0016772400000000, 0.0007985000000000 ] - [ 0.0003436900000000, 0.0000851800000000, -0.0000989800000000 ] - [ 0.0005321200000000, 0.0003465900000000, 0.0004881300000000 ] - [ 0.0001378400000000, -0.0002108500000000, 0.0000885300000000 ] - [ 0.0023003200000000, -0.0006811500000000, 0.0000528000000000 ] - [ 0.0001079000000000, 0.0003570300000000, 0.0002840000000000 ] - [ -0.0266807600000000, 0.0177195700000000, 0.0008185900000000 ] - [ -0.0003863900000000, -0.0003094800000000, 0.0000007300000000 ] - [ -0.0002302700000000, 0.0003673400000000, -0.0005941600000000 ] - [ -0.0002059200000000, -0.0003340300000000, -0.0001342100000000 ]- atom: 9 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0009983700000000, -0.0017411500000000, -0.0001456900000000 ] - [ 0.0000522800000000, -0.0013635100000000, -0.0005847900000000 ] - [ -0.0001534600000000, -0.0017739600000000, 0.0003904100000000 ] - [ -0.0000255800000000, -0.0015343000000000, 0.0004829600000000 ] - [ 0.0000532300000000, 0.0016454700000000, 0.0004980300000000 ] - [ -0.0003972500000000, 0.0017911000000000, 0.0003000600000000 ] - [ -0.0001854600000000, 0.0010538300000000, -0.0007926800000000 ] - [ 0.0001368500000000, 0.0019674700000000, -0.0003442000000000 ] - [ 0.0220605600000000, -0.0311767400000000, -0.0029703300000000 ] - [ -0.0009348100000000, 0.0006823400000000, -0.0007523100000000 ] - [ 0.0006662300000000, 0.0001488400000000, 0.0004843300000000 ] - [ 0.0009140200000000, 0.0001498000000000, 0.0008337600000000 ] - [ 0.0014567900000000, -0.0011478800000000, 0.0007629500000000 ] - [ 0.0009208400000000, 0.0001815600000000, 0.0007459800000000 ] - [ -0.0008231600000000, -0.0004939700000000, -0.0006786400000000 ] - [ -0.0006174000000000, 0.0003147700000000, -0.0007294100000000 ] - [ -0.0014607700000000, -0.0002463400000000, 0.0010880900000000 ] - [ -0.0010264200000000, -0.0000269600000000, 0.0010270000000000 ] - [ 0.0010446300000000, -0.0003188800000000, -0.0009793000000000 ] - [ 0.0009670000000000, 0.0000335400000000, -0.0009832200000000 ] - [ 0.0015540300000000, 0.0003615000000000, -0.0011342200000000 ] - [ -0.0007991200000000, 0.0009050800000000, -0.0013389800000000 ] - [ -0.0010671600000000, -0.0000451500000000, 0.0009889400000000 ] - [ -0.0010253600000000, 0.0002801500000000, 0.0009837500000000 ] - [ -0.0012409300000000, 0.0033691900000000, -0.0048226800000000 ] - [ 0.0004934200000000, 0.0006179900000000, -0.0004634300000000 ] - [ -0.0000289400000000, -0.0000076700000000, 0.0017847800000000 ] - [ -0.0001548300000000, 0.0003975100000000, 0.0004151800000000 ] - [ -0.0014782200000000, -0.0017386900000000, 0.0025220300000000 ] - [ -0.0001088900000000, 0.0003439000000000, 0.0003801500000000 ] - [ -0.0000351400000000, 0.0001581600000000, -0.0002868600000000 ] - [ 0.0004479900000000, -0.0000981500000000, -0.0006782200000000 ] - [ -0.0000990000000000, 0.0010535600000000, -0.0005060800000000 ] - [ -0.0002844200000000, 0.0010721800000000, -0.0000210200000000 ] - [ -0.0006982100000000, -0.0008247700000000, -0.0002359100000000 ] - [ 0.0003485300000000, 0.0013255300000000, 0.0004202500000000 ] - [ 0.0003465900000000, -0.0013920800000000, 0.0007040500000000 ] - [ 0.0001466500000000, -0.0006638000000000, 0.0002535600000000 ] - [ -0.0000177500000000, 0.0069656300000000, 0.0040780800000000 ] - [ 0.0001261100000000, 0.0000962900000000, -0.0004201200000000 ] - [ 0.0006755700000000, -0.0011992800000000, 0.0011517600000000 ] - [ 0.0003059200000000, -0.0006321700000000, 0.0006842500000000 ] - [ -0.0008014600000000, -0.0014468900000000, -0.0010502200000000 ] - [ -0.0003525800000000, -0.0006082900000000, -0.0008217700000000 ] - [ -0.0005447600000000, 0.0007244600000000, -0.0009331400000000 ] - [ -0.0005018300000000, 0.0011830800000000, -0.0009175800000000 ] - [ 0.0007217200000000, 0.0009566400000000, 0.0008337600000000 ] - [ -0.0000252900000000, 0.0012876800000000, 0.0009357600000000 ] - [ 0.0000371900000000, 0.0011179400000000, -0.0005961800000000 ] - [ 0.0001717800000000, -0.0010188400000000, 0.0001808800000000 ] - [ 0.0003601700000000, -0.0010191200000000, -0.0002404600000000 ] - [ -0.0005904200000000, -0.0003737400000000, -0.0004636800000000 ] - [ 0.0001519700000000, 0.0006397400000000, -0.0003154700000000 ] - [ -0.0001659800000000, 0.0002660900000000, -0.0002558900000000 ] - [ -0.0001231800000000, 0.0014429200000000, 0.0005600900000000 ] - [ 0.0001403500000000, -0.0003638500000000, -0.0000394300000000 ] - [ 0.0002095800000000, -0.0016639700000000, 0.0006508600000000 ] - [ 0.0000463100000000, 0.0022936800000000, 0.0014513000000000 ] - [ -0.0005956100000000, -0.0001995200000000, 0.0001026800000000 ] - [ -0.0007648600000000, -0.0010487000000000, -0.0003974400000000 ] - [ -0.0007646200000000, 0.0011972200000000, -0.0003178200000000 ] - [ -0.0006978000000000, 0.0005486200000000, -0.0002930300000000 ] - [ 0.0006820500000000, 0.0011787400000000, -0.0003070400000000 ] - [ 0.0007596800000000, 0.0004330100000000, 0.0004441700000000 ] - [ 0.0002415800000000, -0.0004970700000000, -0.0002267200000000 ] - [ 0.0005358100000000, -0.0004101900000000, -0.0003773200000000 ] - [ -0.0000248800000000, -0.0001356500000000, 0.0001908600000000 ] - [ -0.0003005600000000, -0.0006775800000000, 0.0002248600000000 ] - [ -0.0002381300000000, 0.0005947300000000, 0.0004858500000000 ] - [ -0.0003060700000000, 0.0002397800000000, 0.0001688200000000 ] - [ -0.0002878600000000, 0.0012543100000000, -0.0003676400000000 ] - [ 0.0004553600000000, -0.0000543000000000, -0.0000770900000000 ] - [ 0.0001394600000000, 0.0007516500000000, 0.0001802500000000 ] - [ 0.0000867200000000, -0.0006003900000000, 0.0000139200000000 ] - [ 0.0017141800000000, 0.0000571300000000, -0.0001691800000000 ] - [ -0.0004050400000000, -0.0003741300000000, 0.0001626600000000 ] - [ -0.0174797800000000, 0.0176761200000000, 0.0002483500000000 ] - [ -0.0004977100000000, -0.0013785700000000, -0.0000524600000000 ] - [ -0.0000259400000000, 0.0002374100000000, -0.0007455200000000 ] - [ -0.0000161200000000, -0.0007000500000000, 0.0000177500000000 ]- atom: 9 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0010407000000000, -0.0015407500000000, -0.0007944900000000 ] - [ -0.0000109800000000, -0.0019284000000000, -0.0003526900000000 ] - [ 0.0001136300000000, -0.0015161000000000, 0.0005488100000000 ] - [ -0.0000144100000000, -0.0017552600000000, 0.0004551200000000 ] - [ -0.0000927200000000, 0.0016415600000000, 0.0004404600000000 ] - [ 0.0003598700000000, 0.0014979200000000, 0.0006389200000000 ] - [ 0.0002244600000000, 0.0022353500000000, -0.0001488400000000 ] - [ -0.0000960200000000, 0.0013210700000000, -0.0005931500000000 ] - [ -0.0229400000000000, 0.0309123700000000, 0.0014509300000000 ] - [ -0.0005139000000000, -0.0006946600000000, -0.0007712600000000 ] - [ 0.0007827400000000, -0.0001599800000000, 0.0010382000000000 ] - [ 0.0005349500000000, -0.0001590700000000, 0.0006892500000000 ] - [ 0.0000117900000000, 0.0011347400000000, 0.0007590100000000 ] - [ 0.0005256100000000, -0.0001715900000000, 0.0007771100000000 ] - [ -0.0006257100000000, 0.0005074300000000, -0.0008447000000000 ] - [ -0.0008326900000000, -0.0003069800000000, -0.0007934600000000 ] - [ -0.0005547100000000, -0.0000036900000000, 0.0009249200000000 ] - [ -0.0009919100000000, -0.0002271500000000, 0.0009870500000000 ] - [ 0.0009729000000000, 0.0000660700000000, -0.0010337600000000 ] - [ 0.0010514600000000, -0.0002862800000000, -0.0010303300000000 ] - [ 0.0004669700000000, -0.0001113200000000, -0.0008805300000000 ] - [ 0.0028392900000000, -0.0006623600000000, -0.0006671500000000 ] - [ -0.0009510900000000, 0.0002967200000000, 0.0010237700000000 ] - [ -0.0009923900000000, -0.0000287500000000, 0.0010297200000000 ] - [ 0.0015480700000000, -0.0032378600000000, 0.0037142200000000 ] - [ -0.0001752900000000, -0.0005233800000000, -0.0005913100000000 ] - [ -0.0002937900000000, 0.0001109800000000, -0.0007307100000000 ] - [ -0.0001668700000000, -0.0003007500000000, 0.0006378000000000 ] - [ 0.0011709200000000, 0.0016310400000000, -0.0014795700000000 ] - [ -0.0002144400000000, -0.0004443200000000, 0.0006742800000000 ] - [ 0.0003562400000000, -0.0002587300000000, -0.0007669600000000 ] - [ -0.0001274300000000, 0.0000009000000000, -0.0003753000000000 ] - [ -0.0004346200000000, 0.0008856700000000, -0.0002104600000000 ] - [ -0.0002517200000000, 0.0008718900000000, -0.0007010500000000 ] - [ 0.0012504600000000, 0.0027731600000000, 0.0009630500000000 ] - [ 0.0001852400000000, 0.0006147600000000, 0.0002971100000000 ] - [ 0.0001885200000000, -0.0005485100000000, 0.0000115800000000 ] - [ 0.0003883000000000, -0.0012800200000000, 0.0004638200000000 ] - [ -0.0005162400000000, -0.0087742200000000, -0.0047160200000000 ] - [ -0.0006637400000000, -0.0020451900000000, -0.0002958600000000 ] - [ 0.0002200600000000, -0.0006926900000000, 0.0006003100000000 ] - [ 0.0005893600000000, -0.0012577100000000, 0.0010682600000000 ] - [ -0.0000919300000000, -0.0004390500000000, -0.0007012300000000 ] - [ -0.0005418700000000, -0.0012832500000000, -0.0009305000000000 ] - [ -0.0003498400000000, 0.0011656000000000, -0.0008180200000000 ] - [ -0.0003927000000000, 0.0007046800000000, -0.0008334900000000 ] - [ 0.0001716500000000, 0.0009281900000000, 0.0009179600000000 ] - [ 0.0009262500000000, 0.0006020500000000, 0.0008171100000000 ] - [ 0.0002741600000000, -0.0021497800000000, 0.0011655800000000 ] - [ 0.0001322100000000, -0.0000095300000000, 0.0004086100000000 ] - [ -0.0006636900000000, -0.0000104700000000, -0.0003488000000000 ] - [ 0.0002888300000000, -0.0006615400000000, -0.0001233200000000 ] - [ -0.0004594700000000, 0.0003921400000000, -0.0002706600000000 ] - [ -0.0001385300000000, 0.0007642400000000, -0.0003325700000000 ] - [ 0.0004246100000000, -0.0004392600000000, 0.0000618500000000 ] - [ 0.0001648700000000, 0.0013933400000000, 0.0006259700000000 ] - [ 0.0013406400000000, 0.0001225200000000, 0.0000332200000000 ] - [ 0.0015659100000000, -0.0040118900000000, -0.0008527800000000 ] - [ -0.0009551400000000, -0.0013420400000000, -0.0007873800000000 ] - [ -0.0007863100000000, -0.0004935500000000, -0.0002842400000000 ] - [ -0.0007880400000000, 0.0003392700000000, -0.0003639900000000 ] - [ -0.0008533500000000, 0.0009960900000000, -0.0003887000000000 ] - [ 0.0008709700000000, 0.0003667400000000, 0.0009910400000000 ] - [ 0.0007924400000000, 0.0011094400000000, 0.0002371700000000 ] - [ 0.0004247900000000, -0.0003200200000000, -0.0002229600000000 ] - [ 0.0001292700000000, -0.0004096600000000, -0.0000716800000000 ] - [ -0.0006446200000000, -0.0006828900000000, 0.0002575200000000 ] - [ -0.0003659400000000, -0.0001399000000000, 0.0002245100000000 ] - [ -0.0004288800000000, 0.0002204100000000, -0.0000378800000000 ] - [ -0.0003605700000000, 0.0005788100000000, 0.0002807700000000 ] - [ 0.0009652600000000, -0.0004251100000000, -0.0000720800000000 ] - [ 0.0002093900000000, 0.0008736000000000, -0.0003732600000000 ] - [ -0.0001390200000000, -0.0007497100000000, -0.0001798300000000 ] - [ -0.0000878200000000, 0.0006006400000000, -0.0000152000000000 ] - [ -0.0017251000000000, -0.0000652400000000, 0.0001733900000000 ] - [ 0.0004034200000000, 0.0003792500000000, -0.0001614700000000 ] - [ 0.0167793100000000, -0.0173326100000000, -0.0002229000000000 ] - [ 0.0005041500000000, 0.0013845000000000, 0.0000530200000000 ] - [ 0.0000284100000000, -0.0002447600000000, 0.0007466400000000 ] - [ 0.0000153900000000, 0.0007028600000000, -0.0000175500000000 ]- atom: 9 displacement: [ -0.0030861799400282, 0.0000000000000000, 0.0095118606685426 ] forces: - [ -0.0010868800000000, -0.0010703200000000, -0.0006864000000000 ] - [ 0.0000105800000000, -0.0016416900000000, -0.0005100500000000 ] - [ -0.0000216400000000, -0.0016672900000000, 0.0005017400000000 ] - [ 0.0000049600000000, -0.0016142200000000, 0.0005154500000000 ] - [ -0.0000677600000000, 0.0017036700000000, 0.0003546600000000 ] - [ -0.0001357800000000, 0.0016259700000000, 0.0004232100000000 ] - [ 0.0004775500000000, 0.0019046600000000, 0.0001215500000000 ] - [ 0.0000772800000000, 0.0017079000000000, -0.0004058400000000 ] - [ 0.0125766400000000, -0.0090448000000000, -0.0137464700000000 ] - [ -0.0007224700000000, 0.0000684200000000, -0.0008545600000000 ] - [ 0.0006986500000000, -0.0000153800000000, 0.0009220400000000 ] - [ 0.0008842500000000, 0.0002385900000000, 0.0009813800000000 ] - [ 0.0011850300000000, -0.0002151800000000, 0.0003072100000000 ] - [ 0.0007516600000000, -0.0000708300000000, 0.0006841800000000 ] - [ -0.0010896800000000, -0.0001045400000000, -0.0000552100000000 ] - [ -0.0007498400000000, 0.0000072200000000, -0.0006580200000000 ] - [ -0.0013957400000000, -0.0001186100000000, 0.0010139000000000 ] - [ -0.0010831900000000, -0.0001322700000000, 0.0009909100000000 ] - [ 0.0006091000000000, -0.0001595300000000, -0.0006067900000000 ] - [ 0.0009450800000000, -0.0000978200000000, -0.0009315600000000 ] - [ 0.0012860800000000, 0.0001809100000000, -0.0011739000000000 ] - [ 0.0010133000000000, 0.0002716600000000, -0.0015073400000000 ] - [ -0.0008564500000000, 0.0001304300000000, 0.0010227400000000 ] - [ -0.0009548900000000, 0.0001482900000000, 0.0010112500000000 ] - [ 0.0016146600000000, -0.0019574500000000, -0.0000983800000000 ] - [ 0.0003413500000000, 0.0002713700000000, -0.0006636100000000 ] - [ -0.0000705200000000, 0.0009493900000000, 0.0025743400000000 ] - [ -0.0001606300000000, 0.0000164100000000, 0.0005584300000000 ] - [ -0.0048280100000000, 0.0005484100000000, 0.0043899700000000 ] - [ -0.0001880700000000, -0.0000035600000000, 0.0004997600000000 ] - [ 0.0000305600000000, 0.0001808100000000, -0.0002302800000000 ] - [ -0.0000816200000000, -0.0002308900000000, -0.0002258800000000 ] - [ -0.0001710700000000, 0.0006440100000000, -0.0000307800000000 ] - [ -0.0003933900000000, 0.0011281500000000, -0.0001243000000000 ] - [ 0.0000510800000000, 0.0006943600000000, -0.0008598300000000 ] - [ 0.0002772900000000, 0.0009898200000000, 0.0003003400000000 ] - [ 0.0002504500000000, -0.0013104300000000, 0.0010087700000000 ] - [ 0.0002234600000000, -0.0009139100000000, 0.0003926300000000 ] - [ 0.0003108300000000, 0.0030573800000000, 0.0002524900000000 ] - [ -0.0002215100000000, -0.0011425300000000, -0.0006261400000000 ] - [ 0.0005701900000000, -0.0009265900000000, 0.0010495800000000 ] - [ 0.0005445500000000, -0.0010573300000000, 0.0009630200000000 ] - [ -0.0006816700000000, -0.0010997300000000, -0.0010709300000000 ] - [ -0.0004219600000000, -0.0008626100000000, -0.0008849300000000 ] - [ -0.0004081100000000, 0.0008818300000000, -0.0007732700000000 ] - [ -0.0004417500000000, 0.0009695700000000, -0.0008533100000000 ] - [ 0.0002330400000000, 0.0005822900000000, 0.0006830400000000 ] - [ 0.0002449000000000, 0.0011137600000000, 0.0008073600000000 ] - [ 0.0002081100000000, -0.0004356300000000, 0.0006335100000000 ] - [ 0.0001644700000000, -0.0006501900000000, 0.0002697900000000 ] - [ -0.0002777900000000, -0.0004435000000000, -0.0002455400000000 ] - [ -0.0003990300000000, -0.0005160700000000, -0.0001929100000000 ] - [ 0.0003635600000000, 0.0002317200000000, -0.0004244100000000 ] - [ -0.0000923800000000, 0.0005078600000000, -0.0003290300000000 ] - [ -0.0007220500000000, -0.0001693400000000, 0.0024434600000000 ] - [ 0.0001415500000000, 0.0001847000000000, 0.0001413500000000 ] - [ 0.0007264400000000, -0.0005664700000000, 0.0006761600000000 ] - [ 0.0001964400000000, 0.0006791300000000, 0.0014222500000000 ] - [ -0.0011006500000000, -0.0007280300000000, -0.0005178000000000 ] - [ -0.0008067800000000, -0.0008233700000000, -0.0003598800000000 ] - [ -0.0002110400000000, 0.0012024100000000, -0.0001772100000000 ] - [ -0.0007109900000000, 0.0007059300000000, -0.0003022800000000 ] - [ 0.0006590000000000, 0.0004869900000000, -0.0005328700000000 ] - [ 0.0007849700000000, 0.0008292900000000, 0.0002359000000000 ] - [ 0.0003666800000000, -0.0004018400000000, -0.0002962400000000 ] - [ 0.0004624700000000, -0.0004557000000000, -0.0004294600000000 ] - [ -0.0000751000000000, -0.0003516900000000, 0.0002436200000000 ] - [ -0.0002907200000000, -0.0004601000000000, 0.0002343300000000 ] - [ -0.0003918100000000, 0.0004976500000000, 0.0002789500000000 ] - [ -0.0003622400000000, 0.0003667100000000, 0.0001960500000000 ] - [ -0.0000396500000000, 0.0005286900000000, 0.0002881200000000 ] - [ 0.0003064300000000, 0.0003138100000000, -0.0001414500000000 ] - [ -0.0000970400000000, -0.0002160200000000, -0.0006943500000000 ] - [ -0.0000421900000000, 0.0000080500000000, -0.0001683700000000 ] - [ 0.0006974900000000, -0.0003386900000000, 0.0007085800000000 ] - [ -0.0000289900000000, 0.0001595500000000, 0.0003739500000000 ] - [ -0.0089049800000000, 0.0056362200000000, 0.0038448100000000 ] - [ -0.0000131600000000, -0.0000570500000000, 0.0003301800000000 ] - [ 0.0005238500000000, -0.0002952800000000, -0.0017716800000000 ] - [ -0.0000147700000000, 0.0000124500000000, -0.0004897000000000 ]- atom: 9 displacement: [ 0.0030861799400282, 0.0000000000000000, -0.0095118606685426 ] forces: - [ 0.0011385300000000, -0.0022241600000000, -0.0002506600000000 ] - [ 0.0000294000000000, -0.0016483600000000, -0.0004269900000000 ] - [ -0.0000164000000000, -0.0016206500000000, 0.0004387800000000 ] - [ -0.0000445700000000, -0.0016748800000000, 0.0004234400000000 ] - [ 0.0000275100000000, 0.0015858900000000, 0.0005838700000000 ] - [ 0.0000956400000000, 0.0016637800000000, 0.0005143700000000 ] - [ -0.0004361100000000, 0.0013856800000000, -0.0010587000000000 ] - [ -0.0000377600000000, 0.0015801800000000, -0.0005325700000000 ] - [ -0.0139819900000000, 0.0090449000000000, 0.0122259900000000 ] - [ -0.0007267000000000, -0.0000798700000000, -0.0006678600000000 ] - [ 0.0007505400000000, 0.0000048500000000, 0.0006034800000000 ] - [ 0.0005622400000000, -0.0002524700000000, 0.0005414100000000 ] - [ 0.0002622600000000, 0.0002277100000000, 0.0012133400000000 ] - [ 0.0006973600000000, 0.0000815200000000, 0.0008389500000000 ] - [ -0.0003585900000000, 0.0001151500000000, -0.0014702600000000 ] - [ -0.0006998000000000, 0.0000025100000000, -0.0008652000000000 ] - [ -0.0006171800000000, -0.0001323900000000, 0.0009990300000000 ] - [ -0.0009343200000000, -0.0001199900000000, 0.0010230100000000 ] - [ 0.0014130400000000, -0.0000918600000000, -0.0014080900000000 ] - [ 0.0010730800000000, -0.0001547300000000, -0.0010815000000000 ] - [ 0.0007296500000000, 0.0000705400000000, -0.0008384700000000 ] - [ 0.0010009500000000, -0.0000182000000000, -0.0005018900000000 ] - [ -0.0011615500000000, 0.0001222800000000, 0.0009912700000000 ] - [ -0.0010630300000000, 0.0001034200000000, 0.0010023000000000 ] - [ -0.0013055600000000, 0.0020550600000000, -0.0009330800000000 ] - [ -0.0000209400000000, -0.0001735700000000, -0.0003892800000000 ] - [ -0.0002550900000000, -0.0008614700000000, -0.0015432300000000 ] - [ -0.0001617100000000, 0.0000813400000000, 0.0004969300000000 ] - [ 0.0044401500000000, -0.0006342900000000, -0.0032958500000000 ] - [ -0.0001337500000000, -0.0000960900000000, 0.0005544100000000 ] - [ 0.0002920300000000, -0.0002795900000000, -0.0008247600000000 ] - [ 0.0004027000000000, 0.0001319100000000, -0.0008289100000000 ] - [ -0.0003669800000000, 0.0013014200000000, -0.0006868800000000 ] - [ -0.0001404700000000, 0.0008120400000000, -0.0005928100000000 ] - [ 0.0005111000000000, 0.0012558200000000, 0.0015899000000000 ] - [ 0.0002578100000000, 0.0009518700000000, 0.0004180300000000 ] - [ 0.0002820000000000, -0.0006296500000000, -0.0002936100000000 ] - [ 0.0003121600000000, -0.0010294400000000, 0.0003256600000000 ] - [ -0.0008448300000000, -0.0049988800000000, -0.0009871900000000 ] - [ -0.0003146100000000, -0.0008003100000000, -0.0000920600000000 ] - [ 0.0003238500000000, -0.0009609000000000, 0.0007007500000000 ] - [ 0.0003509200000000, -0.0008331400000000, 0.0007894100000000 ] - [ -0.0002120900000000, -0.0007886500000000, -0.0006801400000000 ] - [ -0.0004730400000000, -0.0010277200000000, -0.0008667900000000 ] - [ -0.0004846600000000, 0.0010070500000000, -0.0009759300000000 ] - [ -0.0004522600000000, 0.0009188600000000, -0.0008976000000000 ] - [ 0.0006620400000000, 0.0013088100000000, 0.0010707700000000 ] - [ 0.0006515900000000, 0.0007752900000000, 0.0009457800000000 ] - [ 0.0001406500000000, -0.0005655800000000, -0.0001372600000000 ] - [ 0.0001404300000000, -0.0003787200000000, 0.0003183900000000 ] - [ -0.0000294100000000, -0.0005846300000000, -0.0003426300000000 ] - [ 0.0000952200000000, -0.0005180900000000, -0.0003979900000000 ] - [ -0.0006678900000000, 0.0007971000000000, -0.0001622100000000 ] - [ -0.0002123100000000, 0.0005237700000000, -0.0002577100000000 ] - [ 0.0010081600000000, 0.0011262000000000, -0.0017474500000000 ] - [ 0.0001632800000000, 0.0008490600000000, 0.0004486500000000 ] - [ 0.0008283400000000, -0.0009734900000000, 0.0000054400000000 ] - [ 0.0013664200000000, -0.0022560100000000, -0.0007426900000000 ] - [ -0.0004501300000000, -0.0008165600000000, -0.0001690000000000 ] - [ -0.0007447600000000, -0.0007178600000000, -0.0003226100000000 ] - [ -0.0013418600000000, 0.0003388500000000, -0.0005007400000000 ] - [ -0.0008411200000000, 0.0008371800000000, -0.0003797900000000 ] - [ 0.0008918100000000, 0.0010519400000000, 0.0012183600000000 ] - [ 0.0007664600000000, 0.0007148900000000, 0.0004474200000000 ] - [ 0.0002996900000000, -0.0004162000000000, -0.0001527200000000 ] - [ 0.0002022100000000, -0.0003614500000000, -0.0000192300000000 ] - [ -0.0005958900000000, -0.0004658300000000, 0.0002051700000000 ] - [ -0.0003759000000000, -0.0003574300000000, 0.0002150500000000 ] - [ -0.0002743000000000, 0.0003198400000000, 0.0001708700000000 ] - [ -0.0003043900000000, 0.0004516200000000, 0.0002539600000000 ] - [ 0.0007108100000000, 0.0002892200000000, -0.0007358300000000 ] - [ 0.0003598800000000, 0.0005049700000000, -0.0003073800000000 ] - [ 0.0000933000000000, 0.0002141100000000, 0.0006947200000000 ] - [ 0.0000417800000000, -0.0000062000000000, 0.0001684400000000 ] - [ -0.0007032200000000, 0.0003419000000000, -0.0007122700000000 ] - [ 0.0000300600000000, -0.0001597900000000, -0.0003750900000000 ] - [ 0.0088745500000000, -0.0055864600000000, -0.0039243200000000 ] - [ 0.0000144200000000, 0.0000589500000000, -0.0003302500000000 ] - [ -0.0005256000000000, 0.0002997500000000, 0.0017793400000000 ] - [ 0.0000167900000000, -0.0000116900000000, 0.0004907400000000 ]- atom: 17 displacement: [ 0.0099998002003458, 0.0000000000000000, 0.0000632135520573 ] forces: - [ 0.0081328800000000, -0.0066148300000000, 0.0026095000000000 ] - [ -0.0000278800000000, -0.0014484700000000, -0.0004812900000000 ] - [ -0.0001383900000000, -0.0015174900000000, 0.0003934500000000 ] - [ -0.0008538000000000, -0.0028880100000000, -0.0008939100000000 ] - [ -0.0001154000000000, 0.0015434700000000, 0.0004450700000000 ] - [ -0.0015191100000000, 0.0035787700000000, -0.0031064500000000 ] - [ -0.0000720100000000, 0.0016092700000000, -0.0007194300000000 ] - [ 0.0000962000000000, 0.0017684900000000, -0.0004360800000000 ] - [ 0.0003566100000000, -0.0004583400000000, -0.0008194700000000 ] - [ -0.0005080300000000, -0.0000216200000000, -0.0007688100000000 ] - [ 0.0007652500000000, 0.0000379400000000, 0.0007074200000000 ] - [ 0.0009372600000000, -0.0000408100000000, 0.0004081400000000 ] - [ 0.0003818900000000, 0.0005490500000000, 0.0009426700000000 ] - [ 0.0023956300000000, -0.0018244200000000, 0.0013072000000000 ] - [ -0.0005061900000000, 0.0000624200000000, -0.0005307100000000 ] - [ -0.0006826100000000, 0.0000209000000000, -0.0006906800000000 ] - [ -0.0486452600000000, 0.0011368500000000, 0.0207433900000000 ] - [ -0.0013174700000000, -0.0001127900000000, 0.0011198500000000 ] - [ 0.0004276300000000, -0.0002036100000000, -0.0006133600000000 ] - [ 0.0004266300000000, -0.0000512300000000, -0.0006361300000000 ] - [ 0.0011489600000000, 0.0001159700000000, -0.0010843900000000 ] - [ -0.0003201100000000, 0.0000404200000000, -0.0003657600000000 ] - [ -0.0006005300000000, 0.0001781700000000, 0.0003717400000000 ] - [ -0.0006813500000000, 0.0001923500000000, 0.0004087600000000 ] - [ 0.0006336500000000, 0.0003826200000000, -0.0008456300000000 ] - [ 0.0007528300000000, -0.0001444300000000, -0.0005953600000000 ] - [ 0.0005309900000000, 0.0001740200000000, 0.0003285900000000 ] - [ -0.0000468300000000, 0.0000507000000000, 0.0004793600000000 ] - [ 0.0000249200000000, 0.0000969400000000, 0.0008842400000000 ] - [ -0.0001088000000000, -0.0003571200000000, 0.0009431200000000 ] - [ 0.0001501900000000, -0.0000393900000000, -0.0004427700000000 ] - [ 0.0002466100000000, -0.0001242800000000, -0.0001092900000000 ] - [ -0.0001638200000000, 0.0008351900000000, -0.0002664900000000 ] - [ 0.0001563600000000, 0.0008586500000000, 0.0000315100000000 ] - [ 0.0027744800000000, 0.0035807700000000, 0.0014761100000000 ] - [ 0.0001435900000000, 0.0005606800000000, 0.0001581500000000 ] - [ 0.0001051300000000, -0.0008567800000000, 0.0003651800000000 ] - [ 0.0002345600000000, -0.0009409200000000, 0.0003228700000000 ] - [ -0.0001562700000000, -0.0009847300000000, -0.0003514900000000 ] - [ 0.0003715700000000, -0.0007459100000000, -0.0001706400000000 ] - [ 0.0004668500000000, -0.0010307900000000, 0.0009011900000000 ] - [ 0.0003137400000000, -0.0007587900000000, 0.0007371800000000 ] - [ -0.0015771500000000, -0.0043263700000000, -0.0038175600000000 ] - [ -0.0005562000000000, -0.0007504700000000, -0.0008731800000000 ] - [ -0.0011163600000000, 0.0022775600000000, -0.0021902200000000 ] - [ -0.0005272300000000, 0.0007556800000000, -0.0009393500000000 ] - [ 0.0003401900000000, 0.0006756700000000, 0.0008431300000000 ] - [ 0.0048388400000000, 0.0059189600000000, 0.0015519500000000 ] - [ -0.0005625800000000, 0.0000805300000000, -0.0000586500000000 ] - [ -0.0003068200000000, -0.0008357000000000, -0.0000135900000000 ] - [ -0.0001139000000000, -0.0005570700000000, -0.0002111700000000 ] - [ 0.0020345100000000, -0.0009398600000000, -0.0010834800000000 ] - [ 0.0002125400000000, 0.0006131100000000, -0.0002062100000000 ] - [ 0.0003633200000000, 0.0003236500000000, -0.0002959500000000 ] - [ -0.0000881900000000, 0.0005360000000000, 0.0001967700000000 ] - [ 0.0000300500000000, 0.0005301300000000, 0.0002522700000000 ] - [ 0.0005856000000000, -0.0007890800000000, 0.0003280300000000 ] - [ -0.0006359600000000, -0.0009025800000000, 0.0004073300000000 ] - [ -0.0009298700000000, -0.0009978600000000, -0.0000203600000000 ] - [ -0.0008622100000000, -0.0005940100000000, -0.0001601700000000 ] - [ 0.0006868400000000, 0.0010029700000000, 0.0000234400000000 ] - [ -0.0005992000000000, 0.0007755700000000, -0.0004057100000000 ] - [ 0.0007048300000000, 0.0007526100000000, 0.0002061200000000 ] - [ 0.0006790400000000, 0.0007513800000000, 0.0001938200000000 ] - [ 0.0004063600000000, -0.0004060400000000, -0.0002793400000000 ] - [ 0.0028275700000000, -0.0002910800000000, 0.0008669200000000 ] - [ 0.0011331400000000, -0.0014222300000000, -0.0000246700000000 ] - [ 0.0005117800000000, -0.0003119700000000, 0.0000462600000000 ] - [ -0.0005187900000000, 0.0005577400000000, 0.0010349400000000 ] - [ -0.0003042600000000, 0.0004084900000000, 0.0003276100000000 ] - [ -0.0000563000000000, 0.0007514000000000, 0.0000189000000000 ] - [ -0.0001220900000000, 0.0000149000000000, 0.0004025100000000 ] - [ 0.0006310200000000, -0.0009217900000000, 0.0005586400000000 ] - [ 0.0008566100000000, 0.0005112300000000, 0.0009304200000000 ] - [ 0.0301506100000000, 0.0007980500000000, -0.0184594000000000 ] - [ 0.0002186100000000, 0.0000057100000000, 0.0000546700000000 ] - [ -0.0016207000000000, -0.0012033100000000, -0.0010789700000000 ] - [ -0.0015141100000000, 0.0010041600000000, -0.0000398900000000 ] - [ -0.0005730300000000, -0.0000088100000000, -0.0001903200000000 ] - [ -0.0001370300000000, 0.0000038300000000, -0.0000521400000000 ]- atom: 17 displacement: [ -0.0099998002003458, 0.0000000000000000, -0.0000632135520573 ] forces: - [ -0.0082290500000000, 0.0034233400000000, -0.0036076800000000 ] - [ 0.0000694200000000, -0.0018415600000000, -0.0004559700000000 ] - [ 0.0000980200000000, -0.0017729800000000, 0.0005460100000000 ] - [ 0.0008063200000000, -0.0003952600000000, 0.0018366700000000 ] - [ 0.0000756800000000, 0.0017448400000000, 0.0004934600000000 ] - [ 0.0014949300000000, -0.0002947600000000, 0.0040502100000000 ] - [ 0.0001135300000000, 0.0016780800000000, -0.0002188400000000 ] - [ -0.0000548600000000, 0.0015216400000000, -0.0005010200000000 ] - [ -0.0017995900000000, 0.0004446400000000, -0.0007015900000000 ] - [ -0.0009405100000000, 0.0000108700000000, -0.0007533500000000 ] - [ 0.0006838900000000, -0.0000483100000000, 0.0008155100000000 ] - [ 0.0005132800000000, 0.0000291000000000, 0.0011111800000000 ] - [ 0.0010628100000000, -0.0005342700000000, 0.0005817700000000 ] - [ -0.0009348300000000, 0.0018202700000000, 0.0002214300000000 ] - [ -0.0009404500000000, -0.0000518500000000, -0.0009935100000000 ] - [ -0.0007657200000000, -0.0000102900000000, -0.0008323300000000 ] - [ 0.0476901000000000, -0.0013622400000000, -0.0196102700000000 ] - [ -0.0007009600000000, -0.0001394600000000, 0.0008938600000000 ] - [ 0.0015941100000000, -0.0000499600000000, -0.0013991700000000 ] - [ 0.0015928100000000, -0.0001987800000000, -0.0013763800000000 ] - [ 0.0008704600000000, 0.0001361500000000, -0.0009287000000000 ] - [ 0.0023970500000000, 0.0002132700000000, -0.0016793900000000 ] - [ -0.0014170100000000, 0.0000720400000000, 0.0016410700000000 ] - [ -0.0013359000000000, 0.0000614900000000, 0.0016036600000000 ] - [ -0.0003086300000000, -0.0002792300000000, -0.0002122000000000 ] - [ -0.0004281000000000, 0.0002399600000000, -0.0004575200000000 ] - [ -0.0008488900000000, -0.0000742000000000, 0.0007214200000000 ] - [ -0.0002744300000000, 0.0000475800000000, 0.0005738000000000 ] - [ -0.0003471300000000, -0.0001972600000000, 0.0001747400000000 ] - [ -0.0002126200000000, 0.0002557300000000, 0.0001149000000000 ] - [ 0.0001718800000000, -0.0000590600000000, -0.0006103200000000 ] - [ 0.0000763900000000, 0.0000258300000000, -0.0009445900000000 ] - [ -0.0003701500000000, 0.0011077000000000, -0.0004515100000000 ] - [ -0.0006881500000000, 0.0010833300000000, -0.0007492800000000 ] - [ -0.0022145300000000, -0.0016081800000000, -0.0007450600000000 ] - [ 0.0003895200000000, 0.0013782800000000, 0.0005577300000000 ] - [ 0.0004282500000000, -0.0010844700000000, 0.0003515900000000 ] - [ 0.0003004200000000, -0.0010009700000000, 0.0003948100000000 ] - [ -0.0003781900000000, -0.0009574600000000, -0.0003656000000000 ] - [ -0.0009015900000000, -0.0011932000000000, -0.0005435700000000 ] - [ 0.0004290200000000, -0.0008592100000000, 0.0008509500000000 ] - [ 0.0005814500000000, -0.0011270800000000, 0.0010143200000000 ] - [ 0.0007045000000000, 0.0024502100000000, 0.0020708900000000 ] - [ -0.0003378100000000, -0.0011378400000000, -0.0008783800000000 ] - [ 0.0002142700000000, -0.0003950600000000, 0.0004490900000000 ] - [ -0.0003670900000000, 0.0011339900000000, -0.0008119500000000 ] - [ 0.0005568900000000, 0.0012124900000000, 0.0009093600000000 ] - [ -0.0039949400000000, -0.0041047000000000, 0.0001849500000000 ] - [ 0.0008671900000000, -0.0011135800000000, 0.0006484100000000 ] - [ 0.0006114100000000, -0.0001935700000000, 0.0006033900000000 ] - [ -0.0001887500000000, -0.0004736000000000, -0.0003753000000000 ] - [ -0.0021694700000000, -0.0001268000000000, 0.0004150500000000 ] - [ -0.0005140900000000, 0.0004181100000000, -0.0003809900000000 ] - [ -0.0006642800000000, 0.0007055700000000, -0.0002907800000000 ] - [ 0.0003887900000000, 0.0004956400000000, 0.0003909100000000 ] - [ 0.0002741900000000, 0.0005007000000000, 0.0003351300000000 ] - [ 0.0009650400000000, -0.0007537700000000, 0.0003545100000000 ] - [ 0.0021864000000000, -0.0006385400000000, 0.0002715300000000 ] - [ -0.0006178200000000, -0.0005455800000000, -0.0006592200000000 ] - [ -0.0006867400000000, -0.0009474500000000, -0.0005204200000000 ] - [ -0.0022081900000000, 0.0005495600000000, -0.0006537900000000 ] - [ -0.0009502600000000, 0.0007668300000000, -0.0002770100000000 ] - [ 0.0008456100000000, 0.0007897800000000, 0.0004760200000000 ] - [ 0.0008711400000000, 0.0007905400000000, 0.0004880600000000 ] - [ 0.0002596200000000, -0.0004113000000000, -0.0001696900000000 ] - [ -0.0022031300000000, -0.0005401200000000, -0.0013829200000000 ] - [ -0.0017941100000000, 0.0006168400000000, 0.0004720100000000 ] - [ -0.0011773800000000, -0.0005133800000000, 0.0004033900000000 ] - [ -0.0001453500000000, 0.0002602200000000, -0.0005813800000000 ] - [ -0.0003612400000000, 0.0004093600000000, 0.0001219200000000 ] - [ 0.0007203300000000, 0.0000689800000000, -0.0004690500000000 ] - [ 0.0007868000000000, 0.0007997800000000, -0.0008537300000000 ] - [ -0.0006348900000000, 0.0009279400000000, -0.0005607100000000 ] - [ -0.0008572700000000, -0.0005159600000000, -0.0009307800000000 ] - [ -0.0313425600000000, -0.0008351500000000, 0.0194892600000000 ] - [ -0.0002190700000000, -0.0000049300000000, -0.0000555400000000 ] - [ 0.0016155500000000, 0.0011954200000000, 0.0010695400000000 ] - [ 0.0015098200000000, -0.0010001300000000, 0.0000381700000000 ] - [ 0.0005708400000000, 0.0000095100000000, 0.0001956400000000 ] - [ 0.0001379800000000, -0.0000041200000000, 0.0000531700000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0032212400000000, -0.0015978400000000, -0.0010391600000000 ] - [ -0.0000034800000000, -0.0013395500000000, -0.0005469500000000 ] - [ 0.0000683500000000, -0.0014355100000000, 0.0002913200000000 ] - [ -0.0001317700000000, -0.0009033100000000, 0.0015917800000000 ] - [ -0.0000630600000000, 0.0019203400000000, 0.0004396400000000 ] - [ 0.0003887900000000, 0.0017177100000000, -0.0019222200000000 ] - [ -0.0000911900000000, 0.0015299100000000, -0.0005642900000000 ] - [ 0.0000731300000000, 0.0017651900000000, -0.0004219400000000 ] - [ -0.0005855700000000, -0.0001273400000000, -0.0007096500000000 ] - [ -0.0007090900000000, 0.0000947500000000, -0.0007630800000000 ] - [ 0.0007923200000000, 0.0001548000000000, 0.0007535600000000 ] - [ 0.0006136800000000, -0.0001977700000000, 0.0007605600000000 ] - [ 0.0007653300000000, 0.0002418600000000, 0.0008328700000000 ] - [ -0.0004942500000000, 0.0007859200000000, 0.0005191800000000 ] - [ -0.0007582900000000, -0.0001653200000000, -0.0007768100000000 ] - [ -0.0006704800000000, 0.0001599800000000, -0.0007676600000000 ] - [ 0.0002083800000000, -0.0105866300000000, -0.0001331900000000 ] - [ -0.0009959900000000, 0.0001328800000000, 0.0009994300000000 ] - [ 0.0009355700000000, -0.0000257800000000, -0.0012560100000000 ] - [ 0.0010834900000000, -0.0000252000000000, -0.0008134400000000 ] - [ 0.0009987300000000, 0.0002887200000000, -0.0009888100000000 ] - [ 0.0009177800000000, -0.0003837600000000, -0.0009547400000000 ] - [ -0.0010615600000000, 0.0001970100000000, 0.0010902400000000 ] - [ -0.0010735700000000, 0.0002571800000000, 0.0010859200000000 ] - [ 0.0002706400000000, 0.0002430200000000, -0.0006574900000000 ] - [ 0.0000632900000000, -0.0000075900000000, -0.0003736300000000 ] - [ -0.0001773200000000, -0.0001582000000000, 0.0004735700000000 ] - [ -0.0001706600000000, 0.0002057100000000, 0.0005616700000000 ] - [ -0.0001315600000000, -0.0001040400000000, 0.0007008900000000 ] - [ -0.0001776600000000, 0.0001806100000000, 0.0003076200000000 ] - [ 0.0001629400000000, 0.0000910800000000, -0.0004919500000000 ] - [ 0.0001926900000000, -0.0002520400000000, -0.0004970300000000 ] - [ -0.0003198700000000, 0.0011327000000000, -0.0004215500000000 ] - [ -0.0001470000000000, 0.0007758900000000, -0.0002515200000000 ] - [ 0.0015987200000000, 0.0016849700000000, 0.0006450500000000 ] - [ 0.0002814800000000, 0.0012544400000000, 0.0004491800000000 ] - [ 0.0003657700000000, -0.0011782900000000, 0.0004837900000000 ] - [ 0.0002160100000000, -0.0008072200000000, 0.0003121500000000 ] - [ -0.0002529300000000, -0.0008725800000000, -0.0003258000000000 ] - [ -0.0004515600000000, -0.0011468300000000, -0.0004981200000000 ] - [ 0.0003846800000000, -0.0007561600000000, 0.0008044100000000 ] - [ 0.0005414000000000, -0.0011359800000000, 0.0010014400000000 ] - [ -0.0018352600000000, 0.0003796000000000, 0.0022026700000000 ] - [ -0.0003879600000000, -0.0005824000000000, -0.0008716800000000 ] - [ -0.0002285200000000, 0.0010656800000000, -0.0017611600000000 ] - [ -0.0005010000000000, 0.0012770400000000, -0.0008938100000000 ] - [ 0.0003434600000000, 0.0013895600000000, 0.0009610600000000 ] - [ 0.0037035300000000, 0.0023798100000000, 0.0008056500000000 ] - [ 0.0002977600000000, -0.0006124000000000, 0.0004326100000000 ] - [ 0.0000138600000000, -0.0007199000000000, 0.0001427900000000 ] - [ -0.0001735200000000, -0.0007904400000000, -0.0002821800000000 ] - [ -0.0008241600000000, -0.0001394800000000, -0.0000104300000000 ] - [ -0.0002790800000000, 0.0003465900000000, -0.0004707700000000 ] - [ -0.0000053900000000, 0.0003948600000000, -0.0001074100000000 ] - [ 0.0001278900000000, 0.0007528000000000, 0.0002697300000000 ] - [ 0.0001718600000000, 0.0003159900000000, 0.0002994300000000 ] - [ 0.0007769900000000, -0.0009706400000000, 0.0003425400000000 ] - [ 0.0007076800000000, -0.0002487600000000, 0.0002997100000000 ] - [ -0.0009181700000000, -0.0007597200000000, -0.0002529100000000 ] - [ -0.0006418300000000, -0.0008732500000000, -0.0003858300000000 ] - [ -0.0005311100000000, 0.0016505100000000, 0.0001521200000000 ] - [ -0.0008004100000000, 0.0005312000000000, -0.0003380700000000 ] - [ 0.0008276200000000, 0.0007315600000000, 0.0003393700000000 ] - [ 0.0007111700000000, 0.0007841200000000, 0.0003490200000000 ] - [ 0.0003469600000000, -0.0006696700000000, -0.0002153400000000 ] - [ 0.0004558500000000, 0.0003803700000000, -0.0000442600000000 ] - [ -0.0006142800000000, 0.0014203600000000, 0.0005011000000000 ] - [ -0.0003316700000000, -0.0015168100000000, 0.0001342600000000 ] - [ -0.0003365300000000, 0.0009214100000000, 0.0002039400000000 ] - [ -0.0003316600000000, 0.0001839900000000, 0.0001917800000000 ] - [ 0.0005467400000000, 0.0001764000000000, -0.0002870900000000 ] - [ 0.0001771600000000, 0.0002792500000000, -0.0000020400000000 ] - [ 0.0001878900000000, -0.0001778400000000, 0.0003351000000000 ] - [ -0.0002984200000000, -0.0004043900000000, -0.0004872500000000 ] - [ 0.0002947300000000, 0.0031216200000000, 0.0000476800000000 ] - [ -0.0000354100000000, -0.0007955400000000, -0.0000204600000000 ] - [ -0.0004042900000000, -0.0004416800000000, -0.0003863000000000 ] - [ 0.0005892000000000, -0.0005420300000000, -0.0000841200000000 ] - [ -0.0000454800000000, 0.0005879100000000, -0.0000484800000000 ] - [ 0.0000087200000000, -0.0004334300000000, 0.0000097700000000 ]- atom: 17 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0032567500000000, -0.0017056700000000, 0.0001063600000000 ] - [ 0.0000426100000000, -0.0019486100000000, -0.0003913300000000 ] - [ -0.0001070300000000, -0.0018523200000000, 0.0006444800000000 ] - [ 0.0000956000000000, -0.0023932300000000, -0.0006671000000000 ] - [ 0.0000237400000000, 0.0013685500000000, 0.0004991400000000 ] - [ -0.0004328000000000, 0.0015837900000000, 0.0028551700000000 ] - [ 0.0001306800000000, 0.0017586600000000, -0.0003742100000000 ] - [ -0.0000332500000000, 0.0015244500000000, -0.0005160400000000 ] - [ -0.0008624500000000, 0.0001156500000000, -0.0008138200000000 ] - [ -0.0007405000000000, -0.0001049900000000, -0.0007601300000000 ] - [ 0.0006577700000000, -0.0001648400000000, 0.0007696200000000 ] - [ 0.0008365200000000, 0.0001872800000000, 0.0007616800000000 ] - [ 0.0006855200000000, -0.0002313100000000, 0.0006906800000000 ] - [ 0.0019548600000000, -0.0007823300000000, 0.0010084600000000 ] - [ -0.0006911800000000, 0.0001763800000000, -0.0007463300000000 ] - [ -0.0007792800000000, -0.0001490700000000, -0.0007557700000000 ] - [ -0.0023092800000000, 0.0101435400000000, 0.0022365300000000 ] - [ -0.0010221700000000, -0.0003845400000000, 0.0010146900000000 ] - [ 0.0010797700000000, -0.0002269500000000, -0.0007575900000000 ] - [ 0.0009322300000000, -0.0002264600000000, -0.0012001700000000 ] - [ 0.0010187800000000, -0.0000359100000000, -0.0010245500000000 ] - [ 0.0010908800000000, 0.0006357400000000, -0.0010526100000000 ] - [ -0.0009541200000000, 0.0000550700000000, 0.0009214100000000 ] - [ -0.0009416700000000, -0.0000039400000000, 0.0009246400000000 ] - [ 0.0000525600000000, -0.0001434000000000, -0.0003977700000000 ] - [ 0.0002599100000000, 0.0001066900000000, -0.0006813000000000 ] - [ -0.0001437500000000, 0.0002574500000000, 0.0005799600000000 ] - [ -0.0001511100000000, -0.0001065600000000, 0.0004920900000000 ] - [ -0.0001914200000000, 0.0000037000000000, 0.0003541400000000 ] - [ -0.0001447900000000, -0.0002803100000000, 0.0007481200000000 ] - [ 0.0001590500000000, -0.0001897000000000, -0.0005620000000000 ] - [ 0.0001291200000000, 0.0001537800000000, -0.0005579000000000 ] - [ -0.0002157300000000, 0.0008089700000000, -0.0002962600000000 ] - [ -0.0003880200000000, 0.0011667800000000, -0.0004664000000000 ] - [ -0.0010502600000000, 0.0002638400000000, 0.0000749900000000 ] - [ 0.0002543600000000, 0.0006874400000000, 0.0002687900000000 ] - [ 0.0001699700000000, -0.0007639600000000, 0.0002330200000000 ] - [ 0.0003196300000000, -0.0011340400000000, 0.0004054900000000 ] - [ -0.0002832100000000, -0.0010699100000000, -0.0003927500000000 ] - [ -0.0000827300000000, -0.0007942200000000, -0.0002194400000000 ] - [ 0.0005094200000000, -0.0011324200000000, 0.0009465200000000 ] - [ 0.0003526500000000, -0.0007520700000000, 0.0007499700000000 ] - [ 0.0009248600000000, -0.0022705500000000, -0.0039306200000000 ] - [ -0.0005065500000000, -0.0013058200000000, -0.0008795100000000 ] - [ -0.0006645600000000, 0.0008253200000000, 0.0000029600000000 ] - [ -0.0003933200000000, 0.0006123600000000, -0.0008580400000000 ] - [ 0.0005491100000000, 0.0005004900000000, 0.0007912100000000 ] - [ -0.0028323400000000, -0.0004886000000000, 0.0009525300000000 ] - [ 0.0000057800000000, -0.0004161700000000, 0.0001544300000000 ] - [ 0.0002903300000000, -0.0003111500000000, 0.0004449100000000 ] - [ -0.0001319000000000, -0.0002402900000000, -0.0003056600000000 ] - [ 0.0005066500000000, -0.0008798400000000, -0.0005733100000000 ] - [ -0.0000253400000000, 0.0006853700000000, -0.0001170400000000 ] - [ -0.0002977200000000, 0.0006339700000000, -0.0004800800000000 ] - [ 0.0001777000000000, 0.0002780600000000, 0.0003178000000000 ] - [ 0.0001329500000000, 0.0007149400000000, 0.0002883300000000 ] - [ 0.0007747100000000, -0.0005714800000000, 0.0003401300000000 ] - [ 0.0008417100000000, -0.0012941600000000, 0.0003834500000000 ] - [ -0.0006341100000000, -0.0007820400000000, -0.0004293600000000 ] - [ -0.0009098900000000, -0.0006689400000000, -0.0002962900000000 ] - [ -0.0010216800000000, -0.0001128300000000, -0.0008440100000000 ] - [ -0.0007510200000000, 0.0010112600000000, -0.0003450900000000 ] - [ 0.0007243200000000, 0.0008113600000000, 0.0003432400000000 ] - [ 0.0008405600000000, 0.0007580800000000, 0.0003331700000000 ] - [ 0.0003199500000000, -0.0001485400000000, -0.0002336300000000 ] - [ 0.0002167600000000, -0.0011956400000000, -0.0004025300000000 ] - [ -0.0000677500000000, -0.0020847400000000, -0.0000628600000000 ] - [ -0.0003330600000000, 0.0007042700000000, 0.0003156200000000 ] - [ -0.0003312200000000, -0.0001020600000000, 0.0002473400000000 ] - [ -0.0003347100000000, 0.0006337800000000, 0.0002576700000000 ] - [ 0.0001190300000000, 0.0006428700000000, -0.0001618200000000 ] - [ 0.0004871900000000, 0.0005379500000000, -0.0004469200000000 ] - [ -0.0001873500000000, 0.0001788100000000, -0.0003325700000000 ] - [ 0.0002994000000000, 0.0004045200000000, 0.0004892400000000 ] - [ -0.0001611200000000, -0.0031087200000000, -0.0001433600000000 ] - [ 0.0000361900000000, 0.0007944200000000, 0.0000189900000000 ] - [ 0.0004030200000000, 0.0004435400000000, 0.0003849100000000 ] - [ -0.0005899800000000, 0.0005434100000000, 0.0000844300000000 ] - [ 0.0000448200000000, -0.0005876000000000, 0.0000496000000000 ] - [ -0.0000090100000000, 0.0004334000000000, -0.0000097700000000 ]- atom: 17 displacement: [ -0.0030861799400282, 0.0000000000000000, 0.0095118606685426 ] forces: - [ -0.0025669000000000, 0.0004048900000000, -0.0036014100000000 ] - [ 0.0000415700000000, -0.0017269300000000, -0.0005339000000000 ] - [ -0.0000381400000000, -0.0019092600000000, 0.0004745300000000 ] - [ 0.0003610300000000, 0.0003577500000000, 0.0024669800000000 ] - [ -0.0000054900000000, 0.0018314900000000, 0.0004333600000000 ] - [ -0.0001085300000000, -0.0020935100000000, 0.0067336100000000 ] - [ 0.0001509800000000, 0.0016695900000000, 0.0000027100000000 ] - [ -0.0000380600000000, 0.0016074500000000, -0.0004032000000000 ] - [ -0.0012569500000000, 0.0002108500000000, -0.0008018500000000 ] - [ -0.0008555100000000, 0.0000190500000000, -0.0007965700000000 ] - [ 0.0006754100000000, -0.0000407500000000, 0.0008408800000000 ] - [ 0.0005329700000000, -0.0000202200000000, 0.0012290700000000 ] - [ 0.0009499500000000, -0.0002832500000000, 0.0005758700000000 ] - [ 0.0007042500000000, 0.0002541600000000, 0.0002515300000000 ] - [ -0.0005951400000000, 0.0000043800000000, -0.0007543200000000 ] - [ -0.0006957800000000, 0.0000222600000000, -0.0007661500000000 ] - [ 0.0338149100000000, -0.0016339400000000, -0.0341449400000000 ] - [ -0.0008049600000000, -0.0001378000000000, 0.0008444600000000 ] - [ 0.0015398100000000, -0.0002862000000000, -0.0011901900000000 ] - [ 0.0015615900000000, 0.0000884000000000, -0.0011838500000000 ] - [ 0.0008912700000000, 0.0001463800000000, -0.0009637400000000 ] - [ 0.0020817600000000, 0.0002001300000000, -0.0020975000000000 ] - [ -0.0017426800000000, 0.0000304100000000, 0.0019973300000000 ] - [ -0.0016831600000000, 0.0000283500000000, 0.0019264000000000 ] - [ -0.0000911200000000, -0.0001470300000000, -0.0003914300000000 ] - [ -0.0001353500000000, 0.0003052400000000, -0.0007457900000000 ] - [ -0.0006118100000000, -0.0000712900000000, 0.0007635600000000 ] - [ -0.0002237700000000, 0.0000554600000000, 0.0005471600000000 ] - [ 0.0000351200000000, 0.0001505700000000, 0.0002046000000000 ] - [ -0.0001176300000000, -0.0000118700000000, 0.0004002300000000 ] - [ 0.0001932500000000, -0.0000225800000000, -0.0005080300000000 ] - [ 0.0003318400000000, -0.0000991400000000, -0.0002913700000000 ] - [ -0.0002808500000000, 0.0010049300000000, -0.0003787100000000 ] - [ -0.0001715600000000, 0.0010479000000000, -0.0004366400000000 ] - [ -0.0009343600000000, -0.0004028000000000, -0.0007489400000000 ] - [ 0.0002564300000000, 0.0010508700000000, 0.0002983200000000 ] - [ 0.0004817000000000, -0.0010447500000000, 0.0008272800000000 ] - [ 0.0002926700000000, -0.0010523600000000, 0.0004605000000000 ] - [ -0.0003123300000000, -0.0009323800000000, -0.0003751100000000 ] - [ -0.0004835800000000, -0.0010427600000000, -0.0004185300000000 ] - [ 0.0004108000000000, -0.0008996000000000, 0.0009302000000000 ] - [ 0.0004263200000000, -0.0009121000000000, 0.0013447800000000 ] - [ -0.0013918400000000, 0.0044497200000000, 0.0034119400000000 ] - [ -0.0004351900000000, -0.0011767000000000, -0.0009601900000000 ] - [ -0.0003506900000000, -0.0013868800000000, 0.0016188300000000 ] - [ -0.0004726000000000, 0.0012774900000000, -0.0008110000000000 ] - [ 0.0005113200000000, 0.0010788900000000, 0.0007868700000000 ] - [ -0.0017479600000000, -0.0017704500000000, -0.0007941900000000 ] - [ 0.0004315500000000, -0.0007559300000000, 0.0004733700000000 ] - [ 0.0003483700000000, -0.0003664300000000, 0.0005244600000000 ] - [ -0.0001290900000000, -0.0004649700000000, -0.0002792500000000 ] - [ -0.0011951000000000, -0.0002925700000000, 0.0002374600000000 ] - [ -0.0004881700000000, 0.0001789400000000, -0.0005518500000000 ] - [ -0.0007380500000000, 0.0010558400000000, -0.0005805800000000 ] - [ 0.0001199300000000, 0.0004878900000000, 0.0002152200000000 ] - [ 0.0001787100000000, 0.0005143400000000, 0.0002744400000000 ] - [ 0.0008750200000000, -0.0007539600000000, 0.0003831800000000 ] - [ 0.0014969700000000, -0.0007734700000000, 0.0004358700000000 ] - [ -0.0004879400000000, -0.0005554700000000, -0.0005727500000000 ] - [ -0.0005623400000000, -0.0009571100000000, -0.0004696700000000 ] - [ 0.0000305000000000, 0.0014083700000000, 0.0038448200000000 ] - [ -0.0008739900000000, 0.0007991200000000, -0.0002913600000000 ] - [ 0.0007273800000000, 0.0007974100000000, 0.0003063500000000 ] - [ 0.0006712600000000, 0.0007476600000000, 0.0002490300000000 ] - [ 0.0002472000000000, -0.0003866200000000, -0.0001651000000000 ] - [ -0.0002496600000000, -0.0004447700000000, 0.0005757800000000 ] - [ -0.0011396700000000, 0.0004473300000000, 0.0012153200000000 ] - [ -0.0008076900000000, -0.0007565100000000, 0.0006983300000000 ] - [ 0.0002528000000000, 0.0001649200000000, -0.0010454100000000 ] - [ -0.0002995600000000, 0.0003969100000000, 0.0000813400000000 ] - [ 0.0008867800000000, -0.0000057800000000, -0.0004247700000000 ] - [ 0.0009288400000000, 0.0008281400000000, -0.0006040500000000 ] - [ -0.0004554100000000, 0.0015174100000000, -0.0011250500000000 ] - [ -0.0005626700000000, -0.0010240100000000, -0.0014817500000000 ] - [ -0.0284387900000000, -0.0005627200000000, 0.0220499100000000 ] - [ -0.0000387700000000, 0.0000140200000000, 0.0002200800000000 ] - [ 0.0008325100000000, 0.0006848100000000, 0.0009281900000000 ] - [ 0.0003627200000000, -0.0002358700000000, 0.0002851600000000 ] - [ -0.0000183200000000, 0.0000781100000000, -0.0005937600000000 ] - [ 0.0000016900000000, 0.0000229100000000, -0.0000863900000000 ]- atom: 17 displacement: [ 0.0030861799400282, 0.0000000000000000, -0.0095118606685426 ] forces: - [ 0.0026193000000000, -0.0036906400000000, 0.0026439200000000 ] - [ -0.0000016000000000, -0.0015619700000000, -0.0004044700000000 ] - [ -0.0000007000000000, -0.0013764100000000, 0.0004688600000000 ] - [ -0.0004042100000000, -0.0036685800000000, -0.0015466300000000 ] - [ -0.0000344100000000, 0.0014589100000000, 0.0005034500000000 ] - [ 0.0000723900000000, 0.0053147100000000, -0.0056940400000000 ] - [ -0.0001150700000000, 0.0016174300000000, -0.0009464900000000 ] - [ 0.0000770900000000, 0.0016817000000000, -0.0005360600000000 ] - [ -0.0001913900000000, -0.0002230100000000, -0.0007222900000000 ] - [ -0.0005937300000000, -0.0000289000000000, -0.0007265200000000 ] - [ 0.0007749500000000, 0.0000314500000000, 0.0006823700000000 ] - [ 0.0009195000000000, 0.0000108300000000, 0.0002931500000000 ] - [ 0.0004997700000000, 0.0002920100000000, 0.0009460600000000 ] - [ 0.0007307100000000, -0.0002305900000000, 0.0012699100000000 ] - [ -0.0008544500000000, 0.0000060200000000, -0.0007695400000000 ] - [ -0.0007539700000000, -0.0000124400000000, -0.0007576000000000 ] - [ -0.0347357200000000, 0.0013963300000000, 0.0354700800000000 ] - [ -0.0012129700000000, -0.0001141600000000, 0.0011689000000000 ] - [ 0.0004739900000000, 0.0000349900000000, -0.0008200800000000 ] - [ 0.0004525800000000, -0.0003409100000000, -0.0008278500000000 ] - [ 0.0011264100000000, 0.0001059400000000, -0.0010506200000000 ] - [ -0.0000190400000000, 0.0000533400000000, 0.0000463600000000 ] - [ -0.0002711300000000, 0.0002239000000000, 0.0000112600000000 ] - [ -0.0003334400000000, 0.0002224500000000, 0.0000840000000000 ] - [ 0.0004128500000000, 0.0002445200000000, -0.0006620300000000 ] - [ 0.0004577300000000, -0.0002090000000000, -0.0003035700000000 ] - [ 0.0002927600000000, 0.0001719200000000, 0.0002909400000000 ] - [ -0.0000977600000000, 0.0000431300000000, 0.0005072000000000 ] - [ -0.0003573000000000, -0.0002503600000000, 0.0008481300000000 ] - [ -0.0002038500000000, -0.0000843900000000, 0.0006497400000000 ] - [ 0.0001290300000000, -0.0000759100000000, -0.0005467900000000 ] - [ -0.0000087800000000, 0.0000007800000000, -0.0007659500000000 ] - [ -0.0002542600000000, 0.0009371000000000, -0.0003385800000000 ] - [ -0.0003642500000000, 0.0008945300000000, -0.0002805600000000 ] - [ 0.0014567400000000, 0.0023361500000000, 0.0014694300000000 ] - [ 0.0002795700000000, 0.0008945900000000, 0.0004215900000000 ] - [ 0.0000550700000000, -0.0008982900000000, -0.0001113600000000 ] - [ 0.0002434800000000, -0.0008907500000000, 0.0002567800000000 ] - [ -0.0002239000000000, -0.0010111600000000, -0.0003441500000000 ] - [ -0.0000531200000000, -0.0008996700000000, -0.0003008700000000 ] - [ 0.0004832100000000, -0.0009896600000000, 0.0008212500000000 ] - [ 0.0004661000000000, -0.0009753600000000, 0.0004033300000000 ] - [ 0.0004905100000000, -0.0062528400000000, -0.0051038900000000 ] - [ -0.0004595100000000, -0.0007126700000000, -0.0007931900000000 ] - [ -0.0005453500000000, 0.0033090300000000, -0.0034038200000000 ] - [ -0.0004216700000000, 0.0006073800000000, -0.0009388700000000 ] - [ 0.0003836700000000, 0.0008090100000000, 0.0009638600000000 ] - [ 0.0026447700000000, 0.0036509900000000, 0.0025299500000000 ] - [ -0.0001272700000000, -0.0002732100000000, 0.0001119700000000 ] - [ -0.0000432100000000, -0.0006648700000000, 0.0000619400000000 ] - [ -0.0001765700000000, -0.0005657100000000, -0.0003104000000000 ] - [ 0.0009850500000000, -0.0007571700000000, -0.0008633000000000 ] - [ 0.0001803500000000, 0.0008511100000000, -0.0000362300000000 ] - [ 0.0004283000000000, -0.0000233800000000, -0.0000061000000000 ] - [ 0.0001839700000000, 0.0005438600000000, 0.0003754100000000 ] - [ 0.0001272200000000, 0.0005161800000000, 0.0003141400000000 ] - [ 0.0006772200000000, -0.0007882300000000, 0.0002989200000000 ] - [ 0.0000514000000000, -0.0007694600000000, 0.0002435100000000 ] - [ -0.0010658600000000, -0.0009881600000000, -0.0001122300000000 ] - [ -0.0009912500000000, -0.0005839900000000, -0.0002145800000000 ] - [ -0.0015082900000000, 0.0001562700000000, -0.0044171000000000 ] - [ -0.0006787000000000, 0.0007429300000000, -0.0003908700000000 ] - [ 0.0008255100000000, 0.0007449100000000, 0.0003764800000000 ] - [ 0.0008815400000000, 0.0007950000000000, 0.0004346800000000 ] - [ 0.0004201300000000, -0.0004312100000000, -0.0002852900000000 ] - [ 0.0008833600000000, -0.0003828800000000, -0.0010750800000000 ] - [ 0.0004741600000000, -0.0012602500000000, -0.0007728300000000 ] - [ 0.0001415600000000, -0.0000673200000000, -0.0002527200000000 ] - [ -0.0009168800000000, 0.0006523100000000, 0.0014959600000000 ] - [ -0.0003669400000000, 0.0004213700000000, 0.0003684600000000 ] - [ -0.0002177900000000, 0.0008235700000000, -0.0000225500000000 ] - [ -0.0002595200000000, -0.0000116500000000, 0.0001583300000000 ] - [ 0.0004641400000000, -0.0015294900000000, 0.0011265900000000 ] - [ 0.0005718900000000, 0.0010281000000000, 0.0014867700000000 ] - [ 0.0271579300000000, 0.0005356700000000, -0.0213978100000000 ] - [ 0.0000398600000000, -0.0000136600000000, -0.0002180300000000 ] - [ -0.0008303900000000, -0.0006787100000000, -0.0009240600000000 ] - [ -0.0003530900000000, 0.0002279500000000, -0.0002895600000000 ] - [ 0.0000146000000000, -0.0000786900000000, 0.0005953500000000 ] - [ -0.0000030200000000, -0.0000226900000000, 0.0000855600000000 ]- atom: 25 displacement: [ 0.0099998002003458, 0.0000000000000000, 0.0000632135520573 ] forces: - [ 0.0004607000000000, -0.0020379600000000, -0.0000567700000000 ] - [ 0.0004539600000000, -0.0014907700000000, -0.0003971900000000 ] - [ 0.0006002700000000, -0.0014300400000000, 0.0010426900000000 ] - [ 0.0000318900000000, -0.0016031800000000, 0.0005241600000000 ] - [ 0.0003743000000000, 0.0014993500000000, 0.0005541100000000 ] - [ 0.0000295200000000, 0.0017023900000000, 0.0004344300000000 ] - [ 0.0001296100000000, 0.0016230800000000, -0.0004222900000000 ] - [ 0.0000835600000000, 0.0016794500000000, -0.0004089200000000 ] - [ -0.0013613900000000, -0.0014193000000000, 0.0005731700000000 ] - [ -0.0010329500000000, 0.0003304700000000, -0.0006710700000000 ] - [ 0.0001926900000000, -0.0001463700000000, 0.0007022200000000 ] - [ 0.0006601100000000, -0.0000097900000000, 0.0007414600000000 ] - [ 0.0043022800000000, -0.0013019700000000, -0.0028974500000000 ] - [ 0.0006805800000000, 0.0000570900000000, 0.0007183900000000 ] - [ -0.0008298100000000, -0.0002831200000000, -0.0010494000000000 ] - [ -0.0006724900000000, 0.0001994900000000, -0.0008805000000000 ] - [ -0.0005372500000000, -0.0000176200000000, 0.0008950900000000 ] - [ -0.0004163100000000, -0.0002237500000000, 0.0008854000000000 ] - [ 0.0017018000000000, -0.0001090700000000, -0.0012577200000000 ] - [ 0.0011231900000000, -0.0001162900000000, -0.0010358100000000 ] - [ 0.0011956200000000, 0.0001568300000000, -0.0007403600000000 ] - [ 0.0010622400000000, 0.0001088000000000, -0.0009441400000000 ] - [ -0.0009217400000000, 0.0000939100000000, 0.0012155600000000 ] - [ -0.0010188500000000, 0.0001239500000000, 0.0010373200000000 ] - [ -0.0237968400000000, -0.0030730700000000, 0.0055761400000000 ] - [ 0.0000447200000000, 0.0000829300000000, -0.0005241600000000 ] - [ -0.0005382500000000, -0.0002307200000000, 0.0003739700000000 ] - [ -0.0005374500000000, 0.0003002400000000, 0.0003639200000000 ] - [ -0.0006318200000000, -0.0000840000000000, 0.0005449200000000 ] - [ -0.0002646300000000, -0.0000689700000000, 0.0004791300000000 ] - [ 0.0000441500000000, -0.0001271000000000, -0.0009340800000000 ] - [ 0.0000881500000000, -0.0000539100000000, -0.0006161800000000 ] - [ 0.0000652300000000, 0.0017983200000000, -0.0016737700000000 ] - [ -0.0002645600000000, 0.0009229600000000, -0.0003696300000000 ] - [ 0.0020181900000000, 0.0041714000000000, -0.0003449200000000 ] - [ 0.0000639600000000, 0.0006491900000000, 0.0002083400000000 ] - [ 0.0000442300000000, -0.0008013000000000, 0.0003110300000000 ] - [ 0.0002264500000000, -0.0009807100000000, 0.0002730700000000 ] - [ -0.0012007500000000, -0.0010416600000000, 0.0008890000000000 ] - [ -0.0003020100000000, -0.0009327500000000, -0.0003364700000000 ] - [ 0.0006259700000000, -0.0010112200000000, 0.0009711200000000 ] - [ 0.0004847800000000, -0.0009358000000000, 0.0008911300000000 ] - [ -0.0002335200000000, -0.0008309700000000, -0.0008309200000000 ] - [ -0.0003244000000000, -0.0009879900000000, -0.0008703400000000 ] - [ -0.0001731400000000, 0.0009641400000000, -0.0007147000000000 ] - [ -0.0003213500000000, 0.0007852200000000, -0.0007615900000000 ] - [ 0.0011782900000000, 0.0012517000000000, 0.0011644000000000 ] - [ 0.0005405900000000, 0.0009382200000000, 0.0008978100000000 ] - [ 0.0043908900000000, -0.0028233800000000, -0.0008786500000000 ] - [ 0.0001417300000000, -0.0006639500000000, 0.0003186100000000 ] - [ 0.0035923300000000, -0.0034935600000000, 0.0001746300000000 ] - [ -0.0000433100000000, -0.0008773400000000, -0.0004950700000000 ] - [ -0.0002358700000000, 0.0004231800000000, 0.0001513900000000 ] - [ -0.0001394000000000, 0.0004984100000000, -0.0002502000000000 ] - [ 0.0002168200000000, 0.0005483800000000, 0.0002566700000000 ] - [ 0.0002082500000000, 0.0004643300000000, 0.0002721300000000 ] - [ 0.0036591400000000, 0.0018868700000000, 0.0014034400000000 ] - [ 0.0007995800000000, -0.0006158900000000, 0.0003221600000000 ] - [ 0.0016457600000000, 0.0011760000000000, 0.0018637600000000 ] - [ -0.0006729100000000, -0.0007511000000000, -0.0003788900000000 ] - [ -0.0008711700000000, 0.0005536900000000, -0.0000255200000000 ] - [ -0.0008679500000000, 0.0012241000000000, -0.0000743000000000 ] - [ 0.0007190600000000, 0.0008523200000000, 0.0005118400000000 ] - [ 0.0007650100000000, 0.0007450700000000, 0.0003689700000000 ] - [ -0.0000130400000000, -0.0004268700000000, -0.0002023600000000 ] - [ 0.0001994400000000, -0.0003948500000000, -0.0002327900000000 ] - [ -0.0010493000000000, -0.0004663300000000, 0.0001068900000000 ] - [ -0.0004366900000000, -0.0004051700000000, 0.0002160300000000 ] - [ -0.0003768500000000, 0.0003496400000000, 0.0001636400000000 ] - [ -0.0003629200000000, 0.0004335100000000, 0.0001703500000000 ] - [ 0.0001170600000000, 0.0004614500000000, -0.0005112400000000 ] - [ 0.0002880900000000, 0.0003849300000000, -0.0002558400000000 ] - [ -0.0008530900000000, -0.0001298700000000, -0.0003778200000000 ] - [ -0.0001654600000000, 0.0000635200000000, -0.0001316400000000 ] - [ -0.0005550700000000, 0.0001110700000000, -0.0001977400000000 ] - [ -0.0009886900000000, -0.0001870300000000, -0.0003459600000000 ] - [ 0.0062328700000000, 0.0033582200000000, -0.0067749100000000 ] - [ 0.0005332100000000, -0.0000553700000000, 0.0001121400000000 ] - [ 0.0003273100000000, 0.0001421200000000, 0.0002962200000000 ] - [ 0.0006677100000000, -0.0004758300000000, 0.0008944800000000 ]- atom: 25 displacement: [ -0.0099998002003458, 0.0000000000000000, -0.0000632135520573 ] forces: - [ -0.0004191100000000, -0.0012543200000000, -0.0008772900000000 ] - [ -0.0004118500000000, -0.0017977800000000, -0.0005404300000000 ] - [ -0.0006390200000000, -0.0018592100000000, -0.0001047100000000 ] - [ -0.0000713600000000, -0.0016856300000000, 0.0004138600000000 ] - [ -0.0004137900000000, 0.0017891200000000, 0.0003850100000000 ] - [ -0.0000697800000000, 0.0015871000000000, 0.0005032600000000 ] - [ -0.0000904600000000, 0.0016649000000000, -0.0005178100000000 ] - [ -0.0000439400000000, 0.0016092400000000, -0.0005297000000000 ] - [ -0.0001099100000000, 0.0014218200000000, -0.0020969300000000 ] - [ -0.0004185700000000, -0.0003391600000000, -0.0008511100000000 ] - [ 0.0012538000000000, 0.0001339600000000, 0.0008244700000000 ] - [ 0.0007900200000000, -0.0000001600000000, 0.0007819700000000 ] - [ -0.0028828500000000, 0.0013220200000000, 0.0044641400000000 ] - [ 0.0007688400000000, -0.0000464700000000, 0.0008046400000000 ] - [ -0.0006207100000000, 0.0002909000000000, -0.0004767300000000 ] - [ -0.0007765400000000, -0.0001882600000000, -0.0006437500000000 ] - [ -0.0014783500000000, -0.0002342200000000, 0.0011181400000000 ] - [ -0.0015995900000000, -0.0000288200000000, 0.0011283000000000 ] - [ 0.0003193300000000, -0.0001435800000000, -0.0007581400000000 ] - [ 0.0008943800000000, -0.0001357100000000, -0.0009778500000000 ] - [ 0.0008210800000000, 0.0000948500000000, -0.0012703600000000 ] - [ 0.0009528700000000, 0.0001444100000000, -0.0010690600000000 ] - [ -0.0010957600000000, 0.0001578800000000, 0.0007975700000000 ] - [ -0.0009985200000000, 0.0001283900000000, 0.0009756700000000 ] - [ 0.0239766900000000, 0.0031616700000000, -0.0066076500000000 ] - [ 0.0002774000000000, 0.0000164900000000, -0.0005300900000000 ] - [ 0.0002135800000000, 0.0003307900000000, 0.0006832600000000 ] - [ 0.0002142600000000, -0.0002009000000000, 0.0006901700000000 ] - [ 0.0003117100000000, -0.0000155800000000, 0.0005088900000000 ] - [ -0.0000571600000000, -0.0000303400000000, 0.0005752800000000 ] - [ 0.0002782900000000, 0.0000275400000000, -0.0001224800000000 ] - [ 0.0002343000000000, -0.0000451100000000, -0.0004390100000000 ] - [ -0.0005926400000000, 0.0001513200000000, 0.0009425100000000 ] - [ -0.0002713100000000, 0.0010196400000000, -0.0003480900000000 ] - [ -0.0014874200000000, -0.0022511800000000, 0.0010717400000000 ] - [ 0.0004720800000000, 0.0012933600000000, 0.0005105200000000 ] - [ 0.0004915700000000, -0.0011417900000000, 0.0004063500000000 ] - [ 0.0003092200000000, -0.0009622000000000, 0.0004443900000000 ] - [ 0.0006481400000000, -0.0009116400000000, -0.0016277300000000 ] - [ -0.0002329300000000, -0.0010086300000000, -0.0003813900000000 ] - [ 0.0002676700000000, -0.0008772200000000, 0.0007779200000000 ] - [ 0.0004097000000000, -0.0009529600000000, 0.0008599100000000 ] - [ -0.0006608000000000, -0.0010583500000000, -0.0009204500000000 ] - [ -0.0005700400000000, -0.0009015000000000, -0.0008812800000000 ] - [ -0.0007199700000000, 0.0009238500000000, -0.0010362700000000 ] - [ -0.0005734000000000, 0.0011045300000000, -0.0009902300000000 ] - [ -0.0002804400000000, 0.0006394200000000, 0.0005897600000000 ] - [ 0.0003541800000000, 0.0009512500000000, 0.0008544700000000 ] - [ -0.0039165000000000, 0.0016735600000000, 0.0013983100000000 ] - [ 0.0001632800000000, -0.0003681900000000, 0.0002695200000000 ] - [ -0.0039831200000000, 0.0025841100000000, -0.0007910300000000 ] - [ -0.0002618000000000, -0.0001550900000000, -0.0000937100000000 ] - [ -0.0000694100000000, 0.0006079000000000, -0.0007388300000000 ] - [ -0.0001652300000000, 0.0005316500000000, -0.0003376300000000 ] - [ 0.0000876000000000, 0.0004804100000000, 0.0003343000000000 ] - [ 0.0000967300000000, 0.0005694000000000, 0.0003174000000000 ] - [ -0.0020360600000000, -0.0033236100000000, -0.0006855200000000 ] - [ 0.0007535000000000, -0.0009291100000000, 0.0003585000000000 ] - [ -0.0032162300000000, -0.0027613300000000, -0.0026075900000000 ] - [ -0.0008785400000000, -0.0007922600000000, -0.0003034900000000 ] - [ -0.0006811900000000, 0.0009875000000000, -0.0006563100000000 ] - [ -0.0006844900000000, 0.0003185200000000, -0.0006080600000000 ] - [ 0.0008317200000000, 0.0006894600000000, 0.0001754000000000 ] - [ 0.0007866600000000, 0.0007967900000000, 0.0003138400000000 ] - [ 0.0006784800000000, -0.0003916900000000, -0.0002463800000000 ] - [ 0.0004668500000000, -0.0004227500000000, -0.0002165700000000 ] - [ 0.0003812600000000, -0.0003506400000000, 0.0003412400000000 ] - [ -0.0002297500000000, -0.0004136700000000, 0.0002330400000000 ] - [ -0.0002894500000000, 0.0004680300000000, 0.0002860300000000 ] - [ -0.0003034000000000, 0.0003841500000000, 0.0002791000000000 ] - [ 0.0005527800000000, 0.0003572300000000, 0.0000611800000000 ] - [ 0.0003785100000000, 0.0004322600000000, -0.0001933900000000 ] - [ 0.0008513100000000, 0.0001312400000000, 0.0003815400000000 ] - [ 0.0001657600000000, -0.0000649600000000, 0.0001323100000000 ] - [ 0.0005546600000000, -0.0001102600000000, 0.0001948200000000 ] - [ 0.0009871000000000, 0.0001846500000000, 0.0003420100000000 ] - [ -0.0061729200000000, -0.0033915700000000, 0.0068452200000000 ] - [ -0.0005322500000000, 0.0000532400000000, -0.0001125900000000 ] - [ -0.0003249700000000, -0.0001415000000000, -0.0002976700000000 ] - [ -0.0006637700000000, 0.0004728300000000, -0.0008886700000000 ]- atom: 25 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0001661400000000, -0.0015471900000000, -0.0004976300000000 ] - [ 0.0003916200000000, -0.0014401800000000, -0.0004213300000000 ] - [ -0.0002788400000000, -0.0022117800000000, 0.0001836000000000 ] - [ 0.0000448800000000, -0.0013904100000000, 0.0005706800000000 ] - [ 0.0000388700000000, 0.0014876800000000, 0.0005400100000000 ] - [ -0.0000923100000000, 0.0018362300000000, 0.0003584700000000 ] - [ -0.0000372500000000, 0.0014748300000000, -0.0005792500000000 ] - [ 0.0000411900000000, 0.0017663700000000, -0.0004683000000000 ] - [ -0.0031318500000000, 0.0032840800000000, -0.0036396700000000 ] - [ -0.0009131500000000, 0.0005668400000000, -0.0005877700000000 ] - [ 0.0006143000000000, -0.0000655100000000, -0.0002303700000000 ] - [ 0.0008883500000000, 0.0003445100000000, 0.0008484800000000 ] - [ 0.0005537600000000, -0.0016897900000000, 0.0013163100000000 ] - [ 0.0006115000000000, 0.0003991900000000, 0.0007736500000000 ] - [ -0.0008744100000000, -0.0000443500000000, -0.0006191900000000 ] - [ -0.0004913000000000, 0.0002124700000000, -0.0009286900000000 ] - [ -0.0006777300000000, 0.0000670000000000, 0.0009085400000000 ] - [ -0.0012029700000000, -0.0001845900000000, 0.0012154200000000 ] - [ 0.0008842000000000, -0.0003345700000000, -0.0009192200000000 ] - [ 0.0010073800000000, 0.0000299600000000, -0.0010136700000000 ] - [ 0.0011545000000000, 0.0000711000000000, -0.0007473300000000 ] - [ 0.0007032400000000, 0.0003562800000000, -0.0010679800000000 ] - [ -0.0009343200000000, -0.0000776400000000, 0.0010831400000000 ] - [ -0.0010186100000000, 0.0002660600000000, 0.0009752200000000 ] - [ -0.0029938700000000, -0.0249295600000000, 0.0090892400000000 ] - [ 0.0001946000000000, 0.0004471400000000, -0.0006084300000000 ] - [ -0.0004160800000000, 0.0007850100000000, 0.0013422700000000 ] - [ 0.0001270600000000, 0.0007909800000000, -0.0003643100000000 ] - [ -0.0001954700000000, -0.0006286000000000, 0.0006879800000000 ] - [ -0.0001808700000000, 0.0001156100000000, 0.0005893900000000 ] - [ 0.0002402900000000, -0.0001580600000000, -0.0007644500000000 ] - [ 0.0001656900000000, 0.0000854600000000, -0.0005552000000000 ] - [ 0.0004563400000000, 0.0008749700000000, -0.0010968400000000 ] - [ -0.0004380400000000, 0.0013106900000000, -0.0003727200000000 ] - [ 0.0035729300000000, 0.0038735600000000, -0.0003728700000000 ] - [ 0.0003189800000000, 0.0015559600000000, 0.0006352900000000 ] - [ 0.0002994800000000, -0.0010240800000000, 0.0005450300000000 ] - [ 0.0001597200000000, -0.0007483700000000, 0.0000895100000000 ] - [ -0.0003989400000000, -0.0024793600000000, 0.0003054500000000 ] - [ -0.0001669100000000, -0.0005773600000000, -0.0002921200000000 ] - [ 0.0004894400000000, -0.0011692700000000, 0.0008771400000000 ] - [ 0.0004090000000000, -0.0007321300000000, 0.0008209400000000 ] - [ -0.0004457500000000, -0.0010686500000000, -0.0009695100000000 ] - [ -0.0004149100000000, -0.0007942400000000, -0.0007974600000000 ] - [ -0.0002291800000000, 0.0007544100000000, -0.0007155900000000 ] - [ -0.0006346900000000, 0.0012799400000000, -0.0010438100000000 ] - [ 0.0006873100000000, 0.0005410800000000, 0.0009129200000000 ] - [ 0.0004925600000000, 0.0012920100000000, 0.0009548400000000 ] - [ -0.0028384800000000, 0.0022709800000000, 0.0009407800000000 ] - [ 0.0000077300000000, -0.0009893800000000, 0.0003046700000000 ] - [ -0.0024612600000000, 0.0027162400000000, -0.0009869100000000 ] - [ -0.0002523600000000, -0.0011462100000000, -0.0005050000000000 ] - [ -0.0001663400000000, 0.0008831000000000, -0.0001617000000000 ] - [ -0.0001331500000000, 0.0002330200000000, -0.0002842200000000 ] - [ 0.0000736600000000, 0.0002555700000000, 0.0006909800000000 ] - [ 0.0000827200000000, 0.0005367100000000, 0.0002030900000000 ] - [ 0.0032433200000000, 0.0025549500000000, 0.0013197800000000 ] - [ 0.0009128300000000, -0.0013963600000000, 0.0002106900000000 ] - [ 0.0011716500000000, 0.0019959800000000, 0.0019345500000000 ] - [ -0.0006544600000000, -0.0012118600000000, -0.0002379800000000 ] - [ -0.0009004100000000, 0.0005233200000000, -0.0000054800000000 ] - [ -0.0006975400000000, 0.0008254400000000, -0.0003638900000000 ] - [ 0.0006962700000000, 0.0011163000000000, 0.0004485300000000 ] - [ 0.0007820000000000, 0.0005247400000000, 0.0003444700000000 ] - [ 0.0001631200000000, -0.0003188300000000, -0.0001518000000000 ] - [ 0.0003832100000000, -0.0005525600000000, -0.0003193100000000 ] - [ -0.0006797800000000, 0.0000015600000000, 0.0001300600000000 ] - [ -0.0002890300000000, -0.0006565800000000, 0.0002211500000000 ] - [ -0.0003798300000000, 0.0003621400000000, 0.0002569700000000 ] - [ -0.0002100200000000, 0.0003924800000000, 0.0002793300000000 ] - [ 0.0004903500000000, 0.0008296400000000, -0.0001750600000000 ] - [ 0.0002995100000000, 0.0001520900000000, -0.0002002000000000 ] - [ 0.0000375300000000, 0.0007318600000000, 0.0001567100000000 ] - [ 0.0000434100000000, -0.0005634000000000, 0.0000629900000000 ] - [ 0.0000925900000000, -0.0002957900000000, 0.0001828600000000 ] - [ -0.0002146300000000, 0.0001462100000000, -0.0003611000000000 ] - [ 0.0033449500000000, 0.0093834800000000, -0.0103070300000000 ] - [ 0.0000413800000000, -0.0010632300000000, -0.0001897200000000 ] - [ 0.0002409700000000, -0.0005638400000000, -0.0007425400000000 ] - [ -0.0004435000000000, -0.0002514800000000, 0.0013545100000000 ]- atom: 25 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0002051200000000, -0.0017413400000000, -0.0004417600000000 ] - [ -0.0003479600000000, -0.0018495900000000, -0.0005159600000000 ] - [ 0.0002388600000000, -0.0010807200000000, 0.0007546800000000 ] - [ -0.0000853100000000, -0.0018992400000000, 0.0003673100000000 ] - [ -0.0000770900000000, 0.0017990400000000, 0.0003985700000000 ] - [ 0.0000520000000000, 0.0014526500000000, 0.0005796100000000 ] - [ 0.0000772700000000, 0.0018137700000000, -0.0003592300000000 ] - [ -0.0000012100000000, 0.0015219400000000, -0.0004703400000000 ] - [ 0.0017096700000000, -0.0033233600000000, 0.0021501400000000 ] - [ -0.0005371500000000, -0.0005750900000000, -0.0009338200000000 ] - [ 0.0008336500000000, 0.0000528800000000, 0.0017447500000000 ] - [ 0.0005610700000000, -0.0003545700000000, 0.0006742100000000 ] - [ 0.0009195300000000, 0.0016815600000000, 0.0001933100000000 ] - [ 0.0008369700000000, -0.0003891300000000, 0.0007496600000000 ] - [ -0.0005745800000000, 0.0000550100000000, -0.0009037700000000 ] - [ -0.0009568600000000, -0.0002038400000000, -0.0005961200000000 ] - [ -0.0013410900000000, -0.0003194000000000, 0.0011053100000000 ] - [ -0.0008160500000000, -0.0000702000000000, 0.0008004000000000 ] - [ 0.0011341800000000, 0.0000809900000000, -0.0010944100000000 ] - [ 0.0010106700000000, -0.0002824000000000, -0.0010000600000000 ] - [ 0.0008636100000000, 0.0001787300000000, -0.0012634100000000 ] - [ 0.0013155100000000, -0.0001047800000000, -0.0009459100000000 ] - [ -0.0010840200000000, 0.0003283500000000, 0.0009298400000000 ] - [ -0.0009997800000000, -0.0000145800000000, 0.0010376400000000 ] - [ 0.0033626200000000, 0.0250230300000000, -0.0103197300000000 ] - [ 0.0001272000000000, -0.0003485700000000, -0.0004455300000000 ] - [ 0.0000957600000000, -0.0006913900000000, -0.0002928900000000 ] - [ -0.0004458800000000, -0.0006846900000000, 0.0014095500000000 ] - [ -0.0001248300000000, 0.0005336200000000, 0.0003601600000000 ] - [ -0.0001413100000000, -0.0002157200000000, 0.0004654500000000 ] - [ 0.0000826300000000, 0.0000567100000000, -0.0002930400000000 ] - [ 0.0001562200000000, -0.0001837900000000, -0.0004987400000000 ] - [ -0.0009843900000000, 0.0010639300000000, 0.0003738500000000 ] - [ -0.0000968000000000, 0.0006321700000000, -0.0003452400000000 ] - [ -0.0030752000000000, -0.0019580200000000, 0.0011003100000000 ] - [ 0.0002158300000000, 0.0003883100000000, 0.0000843400000000 ] - [ 0.0002352100000000, -0.0009184400000000, 0.0001725600000000 ] - [ 0.0003749200000000, -0.0011951100000000, 0.0006257700000000 ] - [ -0.0001475700000000, 0.0005193700000000, -0.0010459300000000 ] - [ -0.0003677800000000, -0.0013651800000000, -0.0004250500000000 ] - [ 0.0004046000000000, -0.0007216400000000, 0.0008731700000000 ] - [ 0.0004856500000000, -0.0011576300000000, 0.0009304400000000 ] - [ -0.0004489500000000, -0.0008210200000000, -0.0007823300000000 ] - [ -0.0004798000000000, -0.0010967400000000, -0.0009541800000000 ] - [ -0.0006643000000000, 0.0011343500000000, -0.0010355700000000 ] - [ -0.0002615700000000, 0.0006102900000000, -0.0007088900000000 ] - [ 0.0002081300000000, 0.0013443100000000, 0.0008393700000000 ] - [ 0.0004027300000000, 0.0005978300000000, 0.0007974800000000 ] - [ 0.0032151700000000, -0.0033201400000000, -0.0003750700000000 ] - [ 0.0002959800000000, -0.0000444400000000, 0.0002835500000000 ] - [ 0.0020449300000000, -0.0036498100000000, 0.0003673500000000 ] - [ -0.0000527600000000, 0.0001130200000000, -0.0000831100000000 ] - [ -0.0001405800000000, 0.0001468600000000, -0.0004232200000000 ] - [ -0.0001718000000000, 0.0007958400000000, -0.0003036400000000 ] - [ 0.0002321700000000, 0.0007726500000000, -0.0001027800000000 ] - [ 0.0002220800000000, 0.0004968400000000, 0.0003855300000000 ] - [ -0.0015777900000000, -0.0039982100000000, -0.0005944000000000 ] - [ 0.0006389500000000, -0.0001484100000000, 0.0004719000000000 ] - [ -0.0027681600000000, -0.0035564200000000, -0.0026767400000000 ] - [ -0.0008965700000000, -0.0003337600000000, -0.0004436600000000 ] - [ -0.0006523300000000, 0.0010166000000000, -0.0006774600000000 ] - [ -0.0008545500000000, 0.0007200000000000, -0.0003180600000000 ] - [ 0.0008553800000000, 0.0004253200000000, 0.0002373500000000 ] - [ 0.0007698400000000, 0.0010159100000000, 0.0003381000000000 ] - [ 0.0005024500000000, -0.0004991500000000, -0.0002970800000000 ] - [ 0.0002834600000000, -0.0002668500000000, -0.0001303900000000 ] - [ 0.0000115100000000, -0.0008214800000000, 0.0003182200000000 ] - [ -0.0003770900000000, -0.0001630600000000, 0.0002277100000000 ] - [ -0.0002869200000000, 0.0004539200000000, 0.0001922100000000 ] - [ -0.0004558300000000, 0.0004249000000000, 0.0001708600000000 ] - [ 0.0001789200000000, -0.0000131300000000, -0.0002735500000000 ] - [ 0.0003666200000000, 0.0006642400000000, -0.0002490400000000 ] - [ -0.0000375600000000, -0.0007323500000000, -0.0001560100000000 ] - [ -0.0000427000000000, 0.0005600700000000, -0.0000618700000000 ] - [ -0.0000927500000000, 0.0002921000000000, -0.0001823900000000 ] - [ 0.0002124000000000, -0.0001440600000000, 0.0003569800000000 ] - [ -0.0034291300000000, -0.0093790300000000, 0.0105628700000000 ] - [ -0.0000405500000000, 0.0010582000000000, 0.0001875400000000 ] - [ -0.0002417000000000, 0.0005592000000000, 0.0007443100000000 ] - [ 0.0004388100000000, 0.0002520300000000, -0.0013419900000000 ]- atom: 25 displacement: [ -0.0030861799400282, 0.0000000000000000, 0.0095118606685426 ] forces: - [ -0.0002156100000000, -0.0013162000000000, -0.0010065100000000 ] - [ -0.0001741400000000, -0.0016192400000000, -0.0006796700000000 ] - [ 0.0003676500000000, -0.0016414000000000, 0.0004595600000000 ] - [ -0.0000324800000000, -0.0017220400000000, 0.0003940900000000 ] - [ -0.0003188000000000, 0.0018028900000000, 0.0005889400000000 ] - [ 0.0000624100000000, 0.0015141700000000, 0.0006127600000000 ] - [ 0.0002030300000000, 0.0017326100000000, -0.0000919700000000 ] - [ 0.0000683400000000, 0.0016938500000000, -0.0003457200000000 ] - [ 0.0020308300000000, -0.0036526500000000, 0.0000697200000000 ] - [ -0.0006557600000000, -0.0000481800000000, -0.0009365200000000 ] - [ 0.0006819800000000, -0.0011536200000000, 0.0027654100000000 ] - [ 0.0008002200000000, 0.0001027400000000, 0.0008159500000000 ] - [ -0.0053361200000000, 0.0023416600000000, 0.0041830600000000 ] - [ 0.0007820400000000, -0.0001517400000000, 0.0007609700000000 ] - [ -0.0008562300000000, 0.0002372400000000, -0.0004257400000000 ] - [ -0.0009213700000000, -0.0002833300000000, -0.0004859600000000 ] - [ -0.0014567100000000, -0.0002832300000000, 0.0010791500000000 ] - [ -0.0012564500000000, 0.0000515600000000, 0.0008009200000000 ] - [ 0.0006086400000000, -0.0000805600000000, -0.0007539500000000 ] - [ 0.0009293000000000, -0.0001622100000000, -0.0009923100000000 ] - [ 0.0012921100000000, 0.0002821300000000, -0.0013026900000000 ] - [ 0.0013881200000000, -0.0000789100000000, -0.0010230200000000 ] - [ -0.0006404600000000, 0.0001068900000000, 0.0013086000000000 ] - [ -0.0009264100000000, 0.0000933500000000, 0.0010425000000000 ] - [ 0.0137909800000000, 0.0106480000000000, -0.0423653700000000 ] - [ 0.0002004800000000, -0.0000394300000000, -0.0006847300000000 ] - [ -0.0002006200000000, 0.0009803900000000, 0.0006058800000000 ] - [ -0.0001936900000000, -0.0008070300000000, 0.0006122600000000 ] - [ 0.0000126300000000, 0.0001276300000000, 0.0000730400000000 ] - [ -0.0001747300000000, 0.0000162200000000, 0.0005955400000000 ] - [ -0.0001963000000000, 0.0001997700000000, 0.0006226700000000 ] - [ 0.0000979500000000, -0.0000205900000000, -0.0003060000000000 ] - [ -0.0015418600000000, -0.0001313700000000, 0.0012696800000000 ] - [ -0.0003705400000000, 0.0010769500000000, -0.0003988700000000 ] - [ -0.0021164200000000, -0.0021478300000000, -0.0006849100000000 ] - [ 0.0003052600000000, 0.0009155800000000, 0.0001391600000000 ] - [ 0.0002001600000000, -0.0007728900000000, 0.0007663000000000 ] - [ 0.0003300900000000, -0.0012882300000000, 0.0007451900000000 ] - [ 0.0024926500000000, 0.0012157000000000, 0.0052941900000000 ] - [ -0.0003185600000000, -0.0011343500000000, -0.0003699600000000 ] - [ 0.0006474900000000, -0.0010789000000000, 0.0013082400000000 ] - [ 0.0004577700000000, -0.0009921300000000, 0.0009351600000000 ] - [ -0.0005257100000000, -0.0010496300000000, -0.0008398100000000 ] - [ -0.0004429300000000, -0.0008209700000000, -0.0008438900000000 ] - [ -0.0001628000000000, 0.0011886100000000, -0.0009942900000000 ] - [ -0.0003670000000000, 0.0008355900000000, -0.0008466600000000 ] - [ 0.0001456200000000, 0.0008247500000000, 0.0005121500000000 ] - [ 0.0004040800000000, 0.0008498000000000, 0.0007914800000000 ] - [ -0.0011488600000000, -0.0000699400000000, 0.0015863800000000 ] - [ 0.0002932000000000, -0.0003149100000000, 0.0004398000000000 ] - [ -0.0018832300000000, 0.0005879300000000, 0.0004804800000000 ] - [ -0.0003147200000000, -0.0002317200000000, 0.0001352900000000 ] - [ 0.0001096200000000, 0.0005877300000000, -0.0013674600000000 ] - [ -0.0001710300000000, 0.0005800500000000, -0.0004489200000000 ] - [ 0.0002545400000000, 0.0007960600000000, -0.0002286600000000 ] - [ 0.0002143500000000, -0.0001197800000000, -0.0001520500000000 ] - [ 0.0018500900000000, 0.0003461900000000, 0.0019132900000000 ] - [ 0.0007152500000000, -0.0004271400000000, 0.0008156200000000 ] - [ -0.0004525900000000, -0.0001305800000000, 0.0013468600000000 ] - [ -0.0009494500000000, -0.0005699700000000, -0.0003111700000000 ] - [ -0.0006104000000000, 0.0010552800000000, -0.0007739100000000 ] - [ -0.0006285700000000, 0.0000823100000000, -0.0007479600000000 ] - [ 0.0010997600000000, 0.0008001200000000, -0.0006361800000000 ] - [ 0.0008347400000000, 0.0008311700000000, 0.0002241800000000 ] - [ 0.0006236600000000, -0.0003037400000000, -0.0001226400000000 ] - [ 0.0003901200000000, -0.0004438400000000, -0.0001270900000000 ] - [ 0.0002147900000000, -0.0004110800000000, 0.0006936400000000 ] - [ -0.0003369600000000, -0.0003980200000000, 0.0003039800000000 ] - [ -0.0004391600000000, 0.0003378800000000, 0.0000242800000000 ] - [ -0.0005387800000000, 0.0004557500000000, -0.0000243700000000 ] - [ -0.0003112400000000, 0.0004440500000000, -0.0004040000000000 ] - [ 0.0003480700000000, 0.0004699800000000, -0.0002701400000000 ] - [ -0.0003131300000000, -0.0000679200000000, -0.0006354100000000 ] - [ -0.0000419100000000, 0.0001208300000000, -0.0001076900000000 ] - [ 0.0001071100000000, 0.0000219800000000, 0.0002456100000000 ] - [ 0.0002311000000000, -0.0000658300000000, 0.0005083300000000 ] - [ -0.0088160500000000, -0.0115664800000000, 0.0272907700000000 ] - [ -0.0000498300000000, 0.0001876400000000, 0.0001903400000000 ] - [ 0.0001782800000000, -0.0005296000000000, -0.0005755300000000 ] - [ 0.0006430900000000, 0.0015842100000000, -0.0020397100000000 ]- atom: 25 displacement: [ 0.0030861799400282, 0.0000000000000000, -0.0095118606685426 ] forces: - [ 0.0002582500000000, -0.0019751400000000, 0.0000690800000000 ] - [ 0.0002122300000000, -0.0016723000000000, -0.0002592200000000 ] - [ -0.0004048200000000, -0.0016453500000000, 0.0004829900000000 ] - [ -0.0000088300000000, -0.0015687300000000, 0.0005432400000000 ] - [ 0.0002748100000000, 0.0014888500000000, 0.0003480400000000 ] - [ -0.0001032400000000, 0.0017755300000000, 0.0003252100000000 ] - [ -0.0001620900000000, 0.0015565000000000, -0.0008468600000000 ] - [ -0.0000264600000000, 0.0015967700000000, -0.0005921100000000 ] - [ -0.0034450900000000, 0.0036094200000000, -0.0015938900000000 ] - [ -0.0007917100000000, 0.0000367300000000, -0.0005880000000000 ] - [ 0.0007589300000000, 0.0011581900000000, -0.0012661500000000 ] - [ 0.0006488600000000, -0.0001116700000000, 0.0007064400000000 ] - [ 0.0066736200000000, -0.0022839500000000, -0.0026148400000000 ] - [ 0.0006667300000000, 0.0001597100000000, 0.0007610000000000 ] - [ -0.0005925500000000, -0.0002290100000000, -0.0010989500000000 ] - [ -0.0005281700000000, 0.0002931400000000, -0.0010363400000000 ] - [ -0.0005628000000000, 0.0000312100000000, 0.0009344300000000 ] - [ -0.0007635500000000, -0.0003021600000000, 0.0012099300000000 ] - [ 0.0014123500000000, -0.0001711100000000, -0.0012599100000000 ] - [ 0.0010906800000000, -0.0000896600000000, -0.0010214300000000 ] - [ 0.0007281500000000, -0.0000296700000000, -0.0007146300000000 ] - [ 0.0006322300000000, 0.0003298700000000, -0.0009905700000000 ] - [ -0.0013797200000000, 0.0001447000000000, 0.0007050200000000 ] - [ -0.0010935500000000, 0.0001583800000000, 0.0009707900000000 ] - [ -0.0130713400000000, -0.0097800900000000, 0.0401062200000000 ] - [ 0.0001208500000000, 0.0001364500000000, -0.0003685300000000 ] - [ -0.0001213700000000, -0.0008830100000000, 0.0004486300000000 ] - [ -0.0001304900000000, 0.0009050600000000, 0.0004496000000000 ] - [ -0.0003185500000000, -0.0002058700000000, 0.0009327800000000 ] - [ -0.0001462400000000, -0.0001136700000000, 0.0004559900000000 ] - [ 0.0005179600000000, -0.0002976600000000, -0.0016767000000000 ] - [ 0.0002241600000000, -0.0000771200000000, -0.0007490800000000 ] - [ 0.0010301300000000, 0.0020869300000000, -0.0020008400000000 ] - [ -0.0001634300000000, 0.0008664800000000, -0.0003186800000000 ] - [ 0.0026297200000000, 0.0040649200000000, 0.0013842900000000 ] - [ 0.0002284300000000, 0.0010249600000000, 0.0005753100000000 ] - [ 0.0003349200000000, -0.0011715900000000, -0.0000509100000000 ] - [ 0.0002037500000000, -0.0006537700000000, -0.0000277800000000 ] - [ -0.0029709900000000, -0.0031160800000000, -0.0059230700000000 ] - [ -0.0002154500000000, -0.0008100400000000, -0.0003478700000000 ] - [ 0.0002495100000000, -0.0008121600000000, 0.0004453200000000 ] - [ 0.0004376400000000, -0.0008981900000000, 0.0008164400000000 ] - [ -0.0003694900000000, -0.0008412500000000, -0.0009127600000000 ] - [ -0.0004529800000000, -0.0010690000000000, -0.0009095900000000 ] - [ -0.0007342500000000, 0.0007017300000000, -0.0007582600000000 ] - [ -0.0005273100000000, 0.0010531500000000, -0.0009042700000000 ] - [ 0.0007463300000000, 0.0010658700000000, 0.0012386600000000 ] - [ 0.0004914900000000, 0.0010398000000000, 0.0009607900000000 ] - [ 0.0015149100000000, -0.0010011400000000, -0.0010074700000000 ] - [ 0.0000127300000000, -0.0007147700000000, 0.0001474700000000 ] - [ 0.0015808800000000, -0.0016253100000000, -0.0010736300000000 ] - [ 0.0000089900000000, -0.0007984000000000, -0.0007243200000000 ] - [ -0.0004162400000000, 0.0004468200000000, 0.0007774900000000 ] - [ -0.0001344500000000, 0.0004502300000000, -0.0001397000000000 ] - [ 0.0000532500000000, 0.0002336900000000, 0.0008166000000000 ] - [ 0.0000910900000000, 0.0011467300000000, 0.0007404700000000 ] - [ -0.0002973600000000, -0.0018957700000000, -0.0012386900000000 ] - [ 0.0008378900000000, -0.0011141100000000, -0.0001331300000000 ] - [ -0.0011421600000000, -0.0014520200000000, -0.0020714000000000 ] - [ -0.0006033000000000, -0.0009715600000000, -0.0003726100000000 ] - [ -0.0009442400000000, 0.0004859800000000, 0.0000901000000000 ] - [ -0.0009241900000000, 0.0014554900000000, 0.0000650900000000 ] - [ 0.0004544000000000, 0.0007458300000000, 0.0013185700000000 ] - [ 0.0007180000000000, 0.0007109000000000, 0.0004579200000000 ] - [ 0.0000422600000000, -0.0005147900000000, -0.0003280800000000 ] - [ 0.0002769500000000, -0.0003731400000000, -0.0003224100000000 ] - [ -0.0008809700000000, -0.0004067200000000, -0.0002437700000000 ] - [ -0.0003300300000000, -0.0004197300000000, 0.0001447400000000 ] - [ -0.0002278600000000, 0.0004802400000000, 0.0004244000000000 ] - [ -0.0001272900000000, 0.0003609900000000, 0.0004727200000000 ] - [ 0.0009763300000000, 0.0003744600000000, -0.0000439200000000 ] - [ 0.0003192100000000, 0.0003481700000000, -0.0001789600000000 ] - [ 0.0003117800000000, 0.0000662500000000, 0.0006318500000000 ] - [ 0.0000416700000000, -0.0001200500000000, 0.0001059700000000 ] - [ -0.0001081500000000, -0.0000206200000000, -0.0002468600000000 ] - [ -0.0002275800000000, 0.0000646200000000, -0.0005033800000000 ] - [ 0.0084075400000000, 0.0108318000000000, -0.0260272700000000 ] - [ 0.0000496700000000, -0.0001849100000000, -0.0001886600000000 ] - [ -0.0001787900000000, 0.0005303800000000, 0.0005763400000000 ] - [ -0.0006422100000000, -0.0015956300000000, 0.0020355800000000 ]- atom: 33 displacement: [ 0.0099998002003458, 0.0000000000000000, 0.0000632135520573 ] forces: - [ 0.0001181600000000, -0.0018864600000000, -0.0002591500000000 ] - [ -0.0000016800000000, -0.0012643100000000, -0.0000976900000000 ] - [ 0.0008820500000000, -0.0013979100000000, 0.0006800900000000 ] - [ 0.0000539600000000, -0.0016792800000000, 0.0004801900000000 ] - [ 0.0003303700000000, 0.0015617400000000, 0.0009116700000000 ] - [ 0.0000308300000000, 0.0015947200000000, 0.0005073600000000 ] - [ 0.0001512300000000, 0.0013649500000000, -0.0007680400000000 ] - [ -0.0000568200000000, 0.0016863300000000, -0.0005023800000000 ] - [ -0.0010040300000000, 0.0001616800000000, -0.0007484800000000 ] - [ -0.0008518500000000, -0.0000201600000000, -0.0009346600000000 ] - [ 0.0062169700000000, 0.0009639500000000, 0.0022950700000000 ] - [ 0.0007120300000000, -0.0000870400000000, 0.0007674300000000 ] - [ 0.0008877800000000, 0.0000865300000000, 0.0008027400000000 ] - [ 0.0008081200000000, -0.0001163700000000, 0.0007426500000000 ] - [ -0.0010661300000000, -0.0003873100000000, -0.0008244100000000 ] - [ -0.0029058400000000, -0.0002814700000000, -0.0008527700000000 ] - [ -0.0009069500000000, -0.0001783800000000, 0.0010266600000000 ] - [ -0.0005867000000000, -0.0000043800000000, 0.0012468300000000 ] - [ 0.0035291300000000, -0.0014642700000000, -0.0014599000000000 ] - [ 0.0008846500000000, -0.0001398200000000, -0.0010598100000000 ] - [ 0.0008461800000000, 0.0002250000000000, -0.0008327800000000 ] - [ 0.0009764100000000, 0.0000739500000000, -0.0009916300000000 ] - [ -0.0003719800000000, 0.0003104400000000, 0.0009865200000000 ] - [ -0.0008982800000000, 0.0001108400000000, 0.0009956000000000 ] - [ 0.0004883300000000, 0.0007629800000000, -0.0017578000000000 ] - [ 0.0001642500000000, -0.0001212200000000, -0.0006348100000000 ] - [ -0.0003653100000000, -0.0000031300000000, 0.0004989400000000 ] - [ 0.0015931000000000, -0.0032530400000000, -0.0013910100000000 ] - [ -0.0003844500000000, -0.0000159600000000, 0.0003857600000000 ] - [ -0.0002039700000000, -0.0001589100000000, 0.0005823300000000 ] - [ -0.0007671800000000, 0.0000695500000000, 0.0020807800000000 ] - [ 0.0001261700000000, -0.0001497900000000, -0.0005917900000000 ] - [ -0.0235945100000000, 0.0142370600000000, -0.0093412500000000 ] - [ -0.0002797300000000, 0.0007958800000000, -0.0003139900000000 ] - [ 0.0004433300000000, 0.0011858800000000, 0.0003774500000000 ] - [ 0.0004442800000000, 0.0008201800000000, 0.0001759600000000 ] - [ 0.0001846900000000, -0.0007979400000000, 0.0003334000000000 ] - [ -0.0002215100000000, -0.0008512100000000, 0.0002691200000000 ] - [ -0.0005885400000000, -0.0009479700000000, -0.0006088900000000 ] - [ -0.0003423300000000, -0.0010866400000000, -0.0004157900000000 ] - [ 0.0010881600000000, -0.0011080300000000, 0.0005119200000000 ] - [ 0.0004582400000000, -0.0010428500000000, 0.0008835500000000 ] - [ -0.0003645100000000, -0.0009609700000000, -0.0007956800000000 ] - [ -0.0003123900000000, -0.0008730500000000, -0.0007264200000000 ] - [ 0.0000216700000000, 0.0006286900000000, -0.0008075700000000 ] - [ -0.0001029700000000, 0.0012011900000000, -0.0009563200000000 ] - [ 0.0009467700000000, 0.0013044800000000, 0.0019942000000000 ] - [ 0.0004180300000000, 0.0008628900000000, 0.0008646200000000 ] - [ 0.0007687900000000, 0.0005010600000000, -0.0002281700000000 ] - [ 0.0006552100000000, -0.0003242700000000, 0.0004615600000000 ] - [ -0.0009392400000000, -0.0006146400000000, 0.0001821900000000 ] - [ -0.0002299200000000, -0.0004475100000000, -0.0003437200000000 ] - [ -0.0003036600000000, 0.0000257300000000, -0.0008117400000000 ] - [ -0.0002291100000000, 0.0006270700000000, -0.0003473400000000 ] - [ 0.0002302100000000, 0.0006607500000000, 0.0004027100000000 ] - [ 0.0005701000000000, 0.0003698600000000, 0.0004793500000000 ] - [ 0.0020183400000000, -0.0013662500000000, -0.0003130400000000 ] - [ 0.0008827600000000, -0.0006583200000000, 0.0003242400000000 ] - [ -0.0011895200000000, -0.0014333400000000, -0.0001348800000000 ] - [ -0.0011771100000000, -0.0003766600000000, -0.0005061800000000 ] - [ -0.0008241700000000, 0.0007763500000000, -0.0003440200000000 ] - [ -0.0010708500000000, 0.0009016500000000, -0.0006272400000000 ] - [ 0.0017061100000000, 0.0006366300000000, 0.0006936900000000 ] - [ 0.0008448600000000, 0.0009667700000000, 0.0003116000000000 ] - [ 0.0010893500000000, -0.0004434100000000, -0.0002611600000000 ] - [ 0.0003326600000000, -0.0002146700000000, -0.0002250900000000 ] - [ -0.0006564800000000, -0.0002756900000000, -0.0000256800000000 ] - [ -0.0004932700000000, -0.0005028500000000, 0.0002025700000000 ] - [ -0.0004422400000000, 0.0004698000000000, 0.0002460300000000 ] - [ -0.0008410200000000, 0.0005056100000000, 0.0000079700000000 ] - [ 0.0003158200000000, 0.0004691900000000, -0.0002477600000000 ] - [ 0.0003883800000000, 0.0004156500000000, -0.0002504100000000 ] - [ -0.0019815900000000, 0.0002218900000000, 0.0007422800000000 ] - [ -0.0000386500000000, -0.0000708500000000, 0.0000601900000000 ] - [ -0.0001466200000000, 0.0002166200000000, -0.0002002800000000 ] - [ -0.0004984800000000, -0.0005755400000000, -0.0009655700000000 ] - [ 0.0001289500000000, -0.0005876800000000, 0.0007722400000000 ] - [ 0.0000621900000000, 0.0003129700000000, 0.0001716400000000 ] - [ 0.0004016400000000, 0.0002660100000000, 0.0000663800000000 ] - [ 0.0140392800000000, -0.0101829900000000, 0.0079797900000000 ]- atom: 33 displacement: [ -0.0099998002003458, 0.0000000000000000, -0.0000632135520573 ] forces: - [ -0.0000820400000000, -0.0014004900000000, -0.0006817300000000 ] - [ 0.0000383900000000, -0.0020231300000000, -0.0008393800000000 ] - [ -0.0009192800000000, -0.0018913700000000, 0.0002604700000000 ] - [ -0.0000939300000000, -0.0016092400000000, 0.0004577500000000 ] - [ -0.0003692600000000, 0.0017275100000000, 0.0000273400000000 ] - [ -0.0000704900000000, 0.0016937600000000, 0.0004311000000000 ] - [ -0.0001141300000000, 0.0019214000000000, -0.0001737600000000 ] - [ 0.0000950800000000, 0.0016033700000000, -0.0004365200000000 ] - [ -0.0004446500000000, -0.0001721400000000, -0.0007763600000000 ] - [ -0.0005975400000000, 0.0000086700000000, -0.0005883200000000 ] - [ -0.0048566500000000, -0.0009919200000000, -0.0007987600000000 ] - [ 0.0007380500000000, 0.0000766400000000, 0.0007558100000000 ] - [ 0.0005626900000000, -0.0000760600000000, 0.0007208100000000 ] - [ 0.0006412500000000, 0.0001268000000000, 0.0007806100000000 ] - [ -0.0003842000000000, 0.0004012600000000, -0.0006972400000000 ] - [ 0.0014504300000000, 0.0002742900000000, -0.0006631600000000 ] - [ -0.0011119600000000, -0.0000737600000000, 0.0009872300000000 ] - [ -0.0014307400000000, -0.0002469300000000, 0.0007700900000000 ] - [ -0.0014814000000000, 0.0011879600000000, -0.0005558400000000 ] - [ 0.0011307400000000, -0.0001118300000000, -0.0009538400000000 ] - [ 0.0011694700000000, 0.0000277200000000, -0.0011811400000000 ] - [ 0.0010413200000000, 0.0001780400000000, -0.0010226100000000 ] - [ -0.0016458500000000, -0.0000600600000000, 0.0010255500000000 ] - [ -0.0011186500000000, 0.0001417500000000, 0.0010166300000000 ] - [ -0.0001675000000000, -0.0006682100000000, 0.0007110700000000 ] - [ 0.0001578600000000, 0.0002206400000000, -0.0004194700000000 ] - [ 0.0000447900000000, 0.0001037500000000, 0.0005558900000000 ] - [ -0.0019279700000000, 0.0033861100000000, 0.0024708200000000 ] - [ 0.0000621500000000, -0.0000831100000000, 0.0006685100000000 ] - [ -0.0001185000000000, 0.0000591400000000, 0.0004733500000000 ] - [ 0.0011001200000000, -0.0001735600000000, -0.0031329400000000 ] - [ 0.0001961900000000, 0.0000510800000000, -0.0004622500000000 ] - [ 0.0232644900000000, -0.0127651300000000, 0.0089454200000000 ] - [ -0.0002562100000000, 0.0011469100000000, -0.0004044800000000 ] - [ 0.0000932000000000, 0.0007564300000000, 0.0003412600000000 ] - [ 0.0000917100000000, 0.0011230700000000, 0.0005433700000000 ] - [ 0.0003521100000000, -0.0011448100000000, 0.0003851900000000 ] - [ 0.0007728100000000, -0.0011025600000000, 0.0004581400000000 ] - [ 0.0000524100000000, -0.0009937600000000, -0.0001109600000000 ] - [ -0.0001934700000000, -0.0008559300000000, -0.0003023500000000 ] - [ -0.0001924000000000, -0.0007828300000000, 0.0012359000000000 ] - [ 0.0004354300000000, -0.0008463800000000, 0.0008677600000000 ] - [ -0.0005303700000000, -0.0009291000000000, -0.0009566000000000 ] - [ -0.0005816700000000, -0.0010150800000000, -0.0010246800000000 ] - [ -0.0009130100000000, 0.0012556800000000, -0.0009426100000000 ] - [ -0.0007902100000000, 0.0006928400000000, -0.0007965000000000 ] - [ -0.0000528900000000, 0.0005846100000000, -0.0002356400000000 ] - [ 0.0004761100000000, 0.0010268900000000, 0.0008871900000000 ] - [ -0.0004510800000000, -0.0015175300000000, 0.0008082800000000 ] - [ -0.0003506100000000, -0.0007056500000000, 0.0001281500000000 ] - [ 0.0006317900000000, -0.0004161000000000, -0.0007735100000000 ] - [ -0.0000761300000000, -0.0005830700000000, -0.0002446800000000 ] - [ -0.0000055200000000, 0.0010055000000000, 0.0002247800000000 ] - [ -0.0000767500000000, 0.0004043700000000, -0.0002413100000000 ] - [ 0.0000754500000000, 0.0003704000000000, 0.0001854900000000 ] - [ -0.0002623700000000, 0.0006600900000000, 0.0001091200000000 ] - [ -0.0004611400000000, -0.0001705500000000, 0.0010032600000000 ] - [ 0.0006688400000000, -0.0008849700000000, 0.0003590200000000 ] - [ -0.0003664400000000, -0.0001063500000000, -0.0005505100000000 ] - [ -0.0003755900000000, -0.0011662700000000, -0.0001756400000000 ] - [ -0.0007281700000000, 0.0007661300000000, -0.0003389500000000 ] - [ -0.0004828400000000, 0.0006409500000000, -0.0000575900000000 ] - [ -0.0001446600000000, 0.0008964200000000, -0.0000242800000000 ] - [ 0.0007076900000000, 0.0005773300000000, 0.0003702300000000 ] - [ -0.0003104200000000, -0.0003343800000000, -0.0001715500000000 ] - [ 0.0003347000000000, -0.0006023100000000, -0.0002246600000000 ] - [ -0.0000108100000000, -0.0005407400000000, 0.0004724500000000 ] - [ -0.0001734000000000, -0.0003163800000000, 0.0002460900000000 ] - [ -0.0002248800000000, 0.0003492500000000, 0.0002041700000000 ] - [ 0.0001738700000000, 0.0003092600000000, 0.0004433300000000 ] - [ 0.0003513000000000, 0.0003494900000000, -0.0001997300000000 ] - [ 0.0002781300000000, 0.0004020500000000, -0.0001987600000000 ] - [ 0.0019765700000000, -0.0002180300000000, -0.0007365200000000 ] - [ 0.0000401500000000, 0.0000674300000000, -0.0000584200000000 ] - [ 0.0001462500000000, -0.0002176800000000, 0.0002017000000000 ] - [ 0.0005001700000000, 0.0005724200000000, 0.0009620700000000 ] - [ -0.0001323600000000, 0.0005864900000000, -0.0007692500000000 ] - [ -0.0000628900000000, -0.0003127600000000, -0.0001735800000000 ] - [ -0.0004041100000000, -0.0002677800000000, -0.0000679200000000 ] - [ -0.0143066000000000, 0.0106440500000000, -0.0083314300000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0004652000000000, -0.0010179600000000, -0.0010199500000000 ] - [ 0.0003941300000000, -0.0019699900000000, 0.0000122700000000 ] - [ -0.0005064900000000, -0.0021342000000000, 0.0002410400000000 ] - [ 0.0000419700000000, -0.0014059200000000, 0.0005528200000000 ] - [ -0.0001612800000000, 0.0015017700000000, 0.0002848100000000 ] - [ -0.0000659900000000, 0.0018141400000000, 0.0004161800000000 ] - [ -0.0002017900000000, 0.0018458400000000, -0.0002439100000000 ] - [ 0.0003689100000000, 0.0017760500000000, -0.0004913100000000 ] - [ -0.0005389200000000, 0.0000787500000000, -0.0010451600000000 ] - [ -0.0006812800000000, 0.0000932500000000, -0.0005816600000000 ] - [ -0.0006159400000000, -0.0018038400000000, 0.0006209000000000 ] - [ 0.0008198100000000, 0.0003485800000000, 0.0007726900000000 ] - [ 0.0010276500000000, -0.0004148300000000, 0.0005029700000000 ] - [ 0.0005639300000000, 0.0003137100000000, 0.0007701900000000 ] - [ -0.0004161700000000, 0.0010745200000000, -0.0004835900000000 ] - [ 0.0016778100000000, 0.0079447700000000, -0.0042580500000000 ] - [ -0.0011439000000000, 0.0000356300000000, 0.0009983200000000 ] - [ -0.0011217600000000, -0.0003216500000000, 0.0010504200000000 ] - [ -0.0015758100000000, 0.0005817300000000, -0.0004133100000000 ] - [ 0.0014178700000000, 0.0001571400000000, -0.0009563800000000 ] - [ 0.0011226600000000, -0.0000808200000000, -0.0010474800000000 ] - [ 0.0010389200000000, 0.0002895300000000, -0.0010815600000000 ] - [ -0.0012315100000000, -0.0000490600000000, 0.0010093400000000 ] - [ -0.0009940200000000, 0.0002243200000000, 0.0009697700000000 ] - [ 0.0009901600000000, -0.0000418100000000, -0.0014248100000000 ] - [ 0.0001119200000000, 0.0003886000000000, -0.0004322300000000 ] - [ 0.0001581600000000, 0.0006315100000000, 0.0006881500000000 ] - [ -0.0034060000000000, 0.0029805400000000, 0.0027608100000000 ] - [ 0.0000068700000000, -0.0001018500000000, 0.0007912200000000 ] - [ -0.0001683100000000, 0.0001731200000000, 0.0001908800000000 ] - [ 0.0002425600000000, -0.0015529000000000, -0.0027710500000000 ] - [ 0.0001220700000000, 0.0003436800000000, -0.0003699500000000 ] - [ 0.0133433900000000, -0.0300331600000000, 0.0133237200000000 ] - [ -0.0004433700000000, 0.0016443400000000, -0.0004809300000000 ] - [ 0.0004198500000000, 0.0010936900000000, 0.0003719300000000 ] - [ 0.0000523200000000, 0.0010929300000000, 0.0005327200000000 ] - [ 0.0004399000000000, -0.0008497400000000, 0.0005202700000000 ] - [ 0.0003996900000000, -0.0015422300000000, 0.0004339700000000 ] - [ -0.0002908200000000, -0.0014605600000000, -0.0004406400000000 ] - [ -0.0001535300000000, -0.0006567700000000, -0.0003336400000000 ] - [ 0.0002508300000000, -0.0014908000000000, 0.0010615100000000 ] - [ 0.0004778100000000, -0.0005822800000000, 0.0008068800000000 ] - [ -0.0005049600000000, -0.0009149100000000, -0.0009627600000000 ] - [ -0.0004695300000000, -0.0009754600000000, -0.0008648800000000 ] - [ -0.0007826300000000, 0.0012910100000000, -0.0009339600000000 ] - [ -0.0004765500000000, 0.0008846900000000, -0.0008570800000000 ] - [ -0.0000575100000000, 0.0000952400000000, 0.0001520800000000 ] - [ 0.0005243800000000, 0.0013434500000000, 0.0009620000000000 ] - [ 0.0003527700000000, 0.0039417600000000, -0.0018940000000000 ] - [ -0.0001170600000000, -0.0013674300000000, -0.0002986400000000 ] - [ 0.0002919100000000, 0.0000949500000000, -0.0005539100000000 ] - [ -0.0001739800000000, -0.0008468100000000, -0.0002485000000000 ] - [ -0.0002215000000000, 0.0009763000000000, -0.0003216600000000 ] - [ -0.0000326500000000, 0.0002370000000000, -0.0002324300000000 ] - [ 0.0001644600000000, 0.0001446300000000, 0.0002029000000000 ] - [ -0.0003119800000000, 0.0009350000000000, 0.0007950700000000 ] - [ 0.0002760600000000, 0.0007344300000000, 0.0009490200000000 ] - [ 0.0006931400000000, -0.0012191000000000, 0.0004328000000000 ] - [ -0.0011344000000000, -0.0005665600000000, -0.0005204700000000 ] - [ -0.0003676400000000, -0.0012657200000000, -0.0001483600000000 ] - [ -0.0007820700000000, 0.0005890400000000, -0.0003618600000000 ] - [ -0.0005583500000000, 0.0008638500000000, -0.0000995400000000 ] - [ 0.0005431100000000, 0.0017541300000000, 0.0002259400000000 ] - [ 0.0006229400000000, -0.0000950200000000, 0.0006228300000000 ] - [ 0.0014009200000000, 0.0011912800000000, -0.0001816000000000 ] - [ 0.0004177700000000, -0.0008344700000000, -0.0002794500000000 ] - [ -0.0001694700000000, -0.0003870800000000, 0.0004251000000000 ] - [ -0.0002823300000000, -0.0004921600000000, 0.0001585300000000 ] - [ -0.0003258900000000, 0.0002144800000000, 0.0001935100000000 ] - [ -0.0001486100000000, 0.0005805600000000, 0.0003307500000000 ] - [ 0.0004471200000000, 0.0005450200000000, -0.0001924100000000 ] - [ 0.0002364400000000, 0.0002305200000000, -0.0001522000000000 ] - [ 0.0015473800000000, 0.0004188600000000, -0.0007965700000000 ] - [ -0.0003725100000000, -0.0004177300000000, 0.0000129800000000 ] - [ 0.0002231500000000, -0.0006868600000000, 0.0004133600000000 ] - [ 0.0000757200000000, 0.0011249000000000, 0.0000667500000000 ] - [ -0.0004602500000000, 0.0002802500000000, 0.0005861900000000 ] - [ -0.0000088100000000, -0.0006934000000000, 0.0000192900000000 ] - [ -0.0004421200000000, -0.0013463200000000, -0.0002856600000000 ] - [ -0.0109235800000000, 0.0147199300000000, -0.0081713300000000 ]- atom: 33 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0005097100000000, -0.0022763500000000, 0.0000866800000000 ] - [ -0.0003553100000000, -0.0013226500000000, -0.0009532300000000 ] - [ 0.0004695800000000, -0.0011502600000000, 0.0006992500000000 ] - [ -0.0000819500000000, -0.0018854000000000, 0.0003845200000000 ] - [ 0.0001220000000000, 0.0017871200000000, 0.0006540400000000 ] - [ 0.0000263000000000, 0.0014735400000000, 0.0005223400000000 ] - [ 0.0002425400000000, 0.0014429700000000, -0.0006956800000000 ] - [ -0.0003273400000000, 0.0015112400000000, -0.0004470100000000 ] - [ -0.0009142800000000, -0.0000877500000000, -0.0004751900000000 ] - [ -0.0007669500000000, -0.0001065500000000, -0.0009413800000000 ] - [ 0.0020812300000000, 0.0017960300000000, 0.0009048600000000 ] - [ 0.0006287100000000, -0.0003612300000000, 0.0007500400000000 ] - [ 0.0004209000000000, 0.0004262800000000, 0.0010214100000000 ] - [ 0.0008852800000000, -0.0003052200000000, 0.0007527500000000 ] - [ -0.0010343700000000, -0.0010695700000000, -0.0010426400000000 ] - [ -0.0030826600000000, -0.0077988100000000, 0.0026690400000000 ] - [ -0.0008724700000000, -0.0002888300000000, 0.0010153100000000 ] - [ -0.0008975100000000, 0.0000685300000000, 0.0009621300000000 ] - [ 0.0036214100000000, -0.0008395700000000, -0.0016067700000000 ] - [ 0.0006016200000000, -0.0004106700000000, -0.0010566000000000 ] - [ 0.0008953500000000, 0.0003323600000000, -0.0009673600000000 ] - [ 0.0009790100000000, -0.0000385700000000, -0.0009313100000000 ] - [ -0.0007849800000000, 0.0003028800000000, 0.0010038700000000 ] - [ -0.0010226100000000, 0.0000259100000000, 0.0010431100000000 ] - [ -0.0006680200000000, 0.0001455800000000, 0.0003692900000000 ] - [ 0.0002095300000000, -0.0002916100000000, -0.0006214400000000 ] - [ -0.0004835800000000, -0.0005369700000000, 0.0003641700000000 ] - [ 0.0030454200000000, -0.0028527900000000, -0.0016767500000000 ] - [ -0.0003298200000000, 0.0000037800000000, 0.0002623600000000 ] - [ -0.0001542400000000, -0.0002744200000000, 0.0008627500000000 ] - [ 0.0000842000000000, 0.0014449200000000, 0.0017315300000000 ] - [ 0.0001993700000000, -0.0004440200000000, -0.0006857600000000 ] - [ -0.0134909200000000, 0.0318289100000000, -0.0137723700000000 ] - [ -0.0000917400000000, 0.0002955200000000, -0.0002362200000000 ] - [ 0.0001155400000000, 0.0008491000000000, 0.0003463100000000 ] - [ 0.0004821300000000, 0.0008478000000000, 0.0001855800000000 ] - [ 0.0000935600000000, -0.0010926900000000, 0.0001956600000000 ] - [ 0.0001483500000000, -0.0004192800000000, 0.0002941200000000 ] - [ -0.0002444600000000, -0.0004793400000000, -0.0002775500000000 ] - [ -0.0003821800000000, -0.0012878300000000, -0.0003850600000000 ] - [ 0.0006410900000000, -0.0003932000000000, 0.0006901700000000 ] - [ 0.0004178600000000, -0.0013087600000000, 0.0009448000000000 ] - [ -0.0003889900000000, -0.0009735300000000, -0.0007880100000000 ] - [ -0.0004251200000000, -0.0009162000000000, -0.0008874000000000 ] - [ -0.0001092500000000, 0.0005958200000000, -0.0008171400000000 ] - [ -0.0004183400000000, 0.0010003900000000, -0.0008935100000000 ] - [ 0.0009503600000000, 0.0017991100000000, 0.0015959200000000 ] - [ 0.0003705100000000, 0.0005432700000000, 0.0007900300000000 ] - [ -0.0000525400000000, -0.0051967200000000, 0.0026185200000000 ] - [ 0.0004215500000000, 0.0003377800000000, 0.0008840700000000 ] - [ -0.0005972800000000, -0.0011253300000000, -0.0000323700000000 ] - [ -0.0001302000000000, -0.0001837900000000, -0.0003400000000000 ] - [ -0.0000833000000000, 0.0000486200000000, -0.0002669200000000 ] - [ -0.0002714700000000, 0.0007957400000000, -0.0003558100000000 ] - [ 0.0001401500000000, 0.0008857900000000, 0.0003860000000000 ] - [ 0.0006183400000000, 0.0000987300000000, -0.0002072000000000 ] - [ 0.0012694300000000, -0.0022773300000000, -0.0002478900000000 ] - [ 0.0008590400000000, -0.0003215200000000, 0.0002482100000000 ] - [ -0.0004145800000000, -0.0009803100000000, -0.0001611600000000 ] - [ -0.0011835700000000, -0.0002757900000000, -0.0005326300000000 ] - [ -0.0007695700000000, 0.0009525700000000, -0.0003203600000000 ] - [ -0.0009937200000000, 0.0006793700000000, -0.0005856600000000 ] - [ 0.0010268400000000, -0.0002377300000000, 0.0004234700000000 ] - [ 0.0009279400000000, 0.0016353200000000, 0.0000613600000000 ] - [ -0.0007080000000000, -0.0020098500000000, -0.0002647800000000 ] - [ 0.0002475000000000, 0.0000173500000000, -0.0001697700000000 ] - [ -0.0004975000000000, -0.0004338700000000, 0.0000230300000000 ] - [ -0.0003836800000000, -0.0003246200000000, 0.0002903600000000 ] - [ -0.0003405900000000, 0.0006026100000000, 0.0002559400000000 ] - [ -0.0005201200000000, 0.0002376200000000, 0.0001179400000000 ] - [ 0.0002184700000000, 0.0002699500000000, -0.0002566200000000 ] - [ 0.0004295700000000, 0.0005882500000000, -0.0002969900000000 ] - [ -0.0015551500000000, -0.0004282900000000, 0.0008029800000000 ] - [ 0.0003695500000000, 0.0004208700000000, -0.0000132500000000 ] - [ -0.0002264300000000, 0.0006884500000000, -0.0004180300000000 ] - [ -0.0000745200000000, -0.0011247500000000, -0.0000641100000000 ] - [ 0.0004628100000000, -0.0002877800000000, -0.0005851500000000 ] - [ 0.0000088800000000, 0.0006961700000000, -0.0000194800000000 ] - [ 0.0004466300000000, 0.0013512700000000, 0.0002893100000000 ] - [ 0.0104410700000000, -0.0144078100000000, 0.0077933400000000 ]- atom: 33 displacement: [ -0.0030861799400282, 0.0000000000000000, 0.0095118606685426 ] forces: - [ 0.0002546200000000, -0.0019084900000000, -0.0002530200000000 ] - [ 0.0003715400000000, -0.0013479700000000, -0.0003241600000000 ] - [ 0.0000097000000000, -0.0015999000000000, 0.0003288900000000 ] - [ -0.0000838800000000, -0.0016789400000000, 0.0004104100000000 ] - [ 0.0002543300000000, 0.0015839900000000, 0.0008023400000000 ] - [ 0.0000074200000000, 0.0016210900000000, 0.0005140200000000 ] - [ -0.0002211100000000, 0.0017653200000000, -0.0005557200000000 ] - [ -0.0001711200000000, 0.0015364000000000, -0.0004815600000000 ] - [ -0.0007533600000000, -0.0001988600000000, -0.0004749200000000 ] - [ -0.0010152500000000, 0.0003250800000000, -0.0005810400000000 ] - [ 0.0016912800000000, 0.0002675600000000, -0.0000759800000000 ] - [ 0.0007286700000000, -0.0000391000000000, 0.0007005900000000 ] - [ 0.0003530700000000, 0.0003110200000000, 0.0012981000000000 ] - [ 0.0007620600000000, -0.0000580900000000, 0.0008212500000000 ] - [ -0.0005782300000000, 0.0001864100000000, -0.0009965300000000 ] - [ -0.0013793700000000, -0.0040990900000000, -0.0005334700000000 ] - [ -0.0009530600000000, -0.0001697800000000, 0.0010093200000000 ] - [ -0.0007675400000000, -0.0000607100000000, 0.0009752200000000 ] - [ 0.0012970300000000, 0.0000141600000000, -0.0016348700000000 ] - [ 0.0008569800000000, -0.0002080900000000, -0.0011138500000000 ] - [ 0.0010642500000000, 0.0002157200000000, -0.0005879900000000 ] - [ 0.0009847500000000, 0.0000973100000000, -0.0009207200000000 ] - [ -0.0010269900000000, 0.0002024000000000, 0.0010118500000000 ] - [ -0.0010366400000000, 0.0000987900000000, 0.0009968400000000 ] - [ -0.0012039600000000, -0.0008780900000000, 0.0010940800000000 ] - [ 0.0001496500000000, 0.0000886300000000, -0.0005377900000000 ] - [ -0.0002403600000000, -0.0001974400000000, 0.0002695700000000 ] - [ -0.0013698000000000, 0.0017741900000000, -0.0001420900000000 ] - [ -0.0001410700000000, 0.0001172400000000, 0.0009645100000000 ] - [ -0.0002323600000000, -0.0002715300000000, 0.0008711100000000 ] - [ 0.0015967800000000, -0.0007246100000000, 0.0046333900000000 ] - [ 0.0001926700000000, -0.0000816400000000, -0.0005106000000000 ] - [ -0.0015878600000000, 0.0097299800000000, -0.0177438400000000 ] - [ -0.0002202900000000, 0.0009084800000000, -0.0004512300000000 ] - [ 0.0000365600000000, 0.0007383600000000, 0.0004273100000000 ] - [ 0.0002302600000000, 0.0010058000000000, 0.0004894100000000 ] - [ 0.0002690900000000, -0.0008703300000000, 0.0002736600000000 ] - [ 0.0003330500000000, -0.0009438300000000, 0.0000086400000000 ] - [ -0.0004115700000000, -0.0009013200000000, 0.0004589300000000 ] - [ -0.0002996100000000, -0.0009607800000000, -0.0002503500000000 ] - [ -0.0000477100000000, -0.0007260300000000, 0.0007833500000000 ] - [ 0.0004070400000000, -0.0010035800000000, 0.0008787400000000 ] - [ -0.0003881800000000, -0.0009248500000000, -0.0007781800000000 ] - [ -0.0003049400000000, -0.0008906000000000, -0.0007577500000000 ] - [ -0.0004308900000000, 0.0009222600000000, -0.0009446500000000 ] - [ -0.0004997000000000, 0.0009785300000000, -0.0009556100000000 ] - [ 0.0012425800000000, 0.0011847500000000, 0.0016139500000000 ] - [ 0.0004465600000000, 0.0008922600000000, 0.0008699600000000 ] - [ -0.0000841100000000, -0.0027169500000000, 0.0019336600000000 ] - [ 0.0000462500000000, -0.0006970900000000, 0.0006516000000000 ] - [ 0.0001348000000000, -0.0005661400000000, -0.0001692200000000 ] - [ -0.0001224600000000, -0.0004528100000000, -0.0002652800000000 ] - [ -0.0006235300000000, 0.0001358000000000, -0.0005412600000000 ] - [ -0.0002316500000000, 0.0005913400000000, -0.0003476800000000 ] - [ 0.0001966000000000, 0.0004555800000000, 0.0001727000000000 ] - [ 0.0007799200000000, 0.0008040400000000, -0.0004068900000000 ] - [ 0.0004949400000000, -0.0008498600000000, 0.0008075300000000 ] - [ 0.0007843800000000, -0.0006414900000000, 0.0003266900000000 ] - [ -0.0006129700000000, -0.0007957000000000, -0.0000353400000000 ] - [ -0.0007094000000000, -0.0008204800000000, -0.0002100700000000 ] - [ -0.0008123100000000, 0.0007658000000000, -0.0004322100000000 ] - [ -0.0011387600000000, 0.0009978500000000, -0.0008060900000000 ] - [ 0.0001661000000000, 0.0014765500000000, 0.0027048100000000 ] - [ 0.0008695200000000, 0.0011006300000000, 0.0001978400000000 ] - [ -0.0004116800000000, -0.0007408700000000, 0.0005178100000000 ] - [ 0.0003269400000000, -0.0003458400000000, -0.0001347200000000 ] - [ -0.0004343700000000, -0.0003531200000000, 0.0002678800000000 ] - [ -0.0003981100000000, -0.0004698700000000, 0.0002713700000000 ] - [ -0.0003118500000000, 0.0003873200000000, 0.0002004900000000 ] - [ -0.0003794100000000, 0.0004449400000000, 0.0001001800000000 ] - [ 0.0003628100000000, 0.0004818300000000, -0.0005515800000000 ] - [ 0.0003554000000000, 0.0004019000000000, -0.0003225900000000 ] - [ -0.0000085500000000, -0.0003075000000000, 0.0005906500000000 ] - [ 0.0002062900000000, 0.0000927700000000, 0.0001281800000000 ] - [ -0.0001110600000000, 0.0001627500000000, -0.0002597300000000 ] - [ -0.0006425900000000, -0.0004667800000000, -0.0007000300000000 ] - [ 0.0006023500000000, 0.0003741100000000, -0.0017782000000000 ] - [ 0.0002810100000000, -0.0000404300000000, -0.0003879600000000 ] - [ -0.0001740300000000, 0.0000386500000000, 0.0003082500000000 ] - [ 0.0034244500000000, -0.0042689900000000, 0.0072696900000000 ]- atom: 33 displacement: [ 0.0030861799400282, 0.0000000000000000, -0.0095118606685426 ] forces: - [ -0.0002136900000000, -0.0013817200000000, -0.0006846300000000 ] - [ -0.0003305100000000, -0.0019384300000000, -0.0006160200000000 ] - [ -0.0000480200000000, -0.0016873100000000, 0.0006090600000000 ] - [ 0.0000436800000000, -0.0016109200000000, 0.0005265800000000 ] - [ -0.0002925500000000, 0.0017049100000000, 0.0001381300000000 ] - [ -0.0000470400000000, 0.0016673900000000, 0.0004242800000000 ] - [ 0.0002634100000000, 0.0015231600000000, -0.0003813300000000 ] - [ 0.0002100000000000, 0.0017527200000000, -0.0004558700000000 ] - [ -0.0006950800000000, 0.0001856300000000, -0.0010480900000000 ] - [ -0.0004373400000000, -0.0003321400000000, -0.0009435200000000 ] - [ -0.0002152400000000, -0.0002714500000000, 0.0016060900000000 ] - [ 0.0007206300000000, 0.0000277600000000, 0.0008222100000000 ] - [ 0.0010925400000000, -0.0002985900000000, 0.0002256800000000 ] - [ 0.0006877600000000, 0.0000674800000000, 0.0007014200000000 ] - [ -0.0008721400000000, -0.0001757100000000, -0.0005271400000000 ] - [ -0.0000778900000000, 0.0041115500000000, -0.0009753900000000 ] - [ -0.0010646500000000, -0.0000827700000000, 0.0010037800000000 ] - [ -0.0012491300000000, -0.0001907900000000, 0.0010366500000000 ] - [ 0.0007157400000000, -0.0002613600000000, -0.0003812300000000 ] - [ 0.0011589700000000, -0.0000448800000000, -0.0009002400000000 ] - [ 0.0009559800000000, 0.0000379400000000, -0.0014232800000000 ] - [ 0.0010332600000000, 0.0001544000000000, -0.0010929800000000 ] - [ -0.0009877600000000, 0.0000512100000000, 0.0010016100000000 ] - [ -0.0009809400000000, 0.0001532000000000, 0.0010163400000000 ] - [ 0.0015084300000000, 0.0009660700000000, -0.0021319700000000 ] - [ 0.0001723400000000, 0.0000096900000000, -0.0005180800000000 ] - [ -0.0000825600000000, 0.0002952000000000, 0.0007825100000000 ] - [ 0.0010505000000000, -0.0016773400000000, 0.0011736100000000 ] - [ -0.0001827600000000, -0.0002168700000000, 0.0000894000000000 ] - [ -0.0000901700000000, 0.0001722700000000, 0.0001846300000000 ] - [ -0.0013026400000000, 0.0006391500000000, -0.0057510700000000 ] - [ 0.0001294000000000, -0.0000176300000000, -0.0005435600000000 ] - [ 0.0011190000000000, -0.0077587400000000, 0.0170598900000000 ] - [ -0.0003149800000000, 0.0010326600000000, -0.0002671500000000 ] - [ 0.0004960800000000, 0.0012005500000000, 0.0002891000000000 ] - [ 0.0003058200000000, 0.0009359800000000, 0.0002265700000000 ] - [ 0.0002661000000000, -0.0010714800000000, 0.0004441200000000 ] - [ 0.0002019000000000, -0.0009987100000000, 0.0007112800000000 ] - [ -0.0001253000000000, -0.0010413300000000, -0.0011751100000000 ] - [ -0.0002362400000000, -0.0009817800000000, -0.0004677000000000 ] - [ 0.0009435600000000, -0.0011626000000000, 0.0009693600000000 ] - [ 0.0004871500000000, -0.0008862100000000, 0.0008726900000000 ] - [ -0.0005063000000000, -0.0009644700000000, -0.0009734600000000 ] - [ -0.0005891300000000, -0.0009977600000000, -0.0009938900000000 ] - [ -0.0004635300000000, 0.0009673800000000, -0.0008071900000000 ] - [ -0.0003946500000000, 0.0009098300000000, -0.0007959300000000 ] - [ -0.0003413900000000, 0.0007065800000000, 0.0001432300000000 ] - [ 0.0004479100000000, 0.0009963300000000, 0.0008812500000000 ] - [ 0.0003957300000000, 0.0016378500000000, -0.0013340900000000 ] - [ 0.0002600600000000, -0.0003313600000000, -0.0000609700000000 ] - [ -0.0004414600000000, -0.0004665800000000, -0.0004143400000000 ] - [ -0.0001824500000000, -0.0005767300000000, -0.0003224300000000 ] - [ 0.0003201400000000, 0.0008939000000000, -0.0000513600000000 ] - [ -0.0000736700000000, 0.0004401100000000, -0.0002413000000000 ] - [ 0.0001080700000000, 0.0005770100000000, 0.0004143200000000 ] - [ -0.0004744500000000, 0.0002228400000000, 0.0009919100000000 ] - [ 0.0010362100000000, -0.0006613000000000, -0.0000228700000000 ] - [ 0.0007672400000000, -0.0008992700000000, 0.0003560100000000 ] - [ -0.0009394900000000, -0.0007499000000000, -0.0006441500000000 ] - [ -0.0008441600000000, -0.0007193200000000, -0.0004733100000000 ] - [ -0.0007390800000000, 0.0007776100000000, -0.0002513000000000 ] - [ -0.0004124400000000, 0.0005428200000000, 0.0001223600000000 ] - [ 0.0014381900000000, -0.0000151000000000, -0.0021347200000000 ] - [ 0.0006825600000000, 0.0004446500000000, 0.0004830600000000 ] - [ 0.0010743800000000, -0.0000802600000000, -0.0009608600000000 ] - [ 0.0003392700000000, -0.0004711600000000, -0.0003144400000000 ] - [ -0.0002323100000000, -0.0004645200000000, 0.0001821700000000 ] - [ -0.0002689200000000, -0.0003483800000000, 0.0001782600000000 ] - [ -0.0003550200000000, 0.0004307700000000, 0.0002480800000000 ] - [ -0.0002893300000000, 0.0003735000000000, 0.0003463400000000 ] - [ 0.0003021200000000, 0.0003370000000000, 0.0001004300000000 ] - [ 0.0003111300000000, 0.0004162400000000, -0.0001275600000000 ] - [ 0.0000050900000000, 0.0003062300000000, -0.0005940700000000 ] - [ -0.0002055000000000, -0.0000912300000000, -0.0001292900000000 ] - [ 0.0001099900000000, -0.0001611400000000, 0.0002584600000000 ] - [ 0.0006375900000000, 0.0004619300000000, 0.0006981700000000 ] - [ -0.0005998100000000, -0.0003690200000000, 0.0017726400000000 ] - [ -0.0002785700000000, 0.0000409800000000, 0.0003883200000000 ] - [ 0.0001740500000000, -0.0000368700000000, -0.0003073000000000 ] - [ -0.0034936800000000, 0.0043206500000000, -0.0072408100000000 ]- atom: 41 displacement: [ 0.0099998002003458, 0.0000000000000000, 0.0000632135520573 ] forces: - [ -0.0001023900000000, -0.0015962800000000, -0.0006108100000000 ] - [ -0.0000408600000000, -0.0017100500000000, -0.0006385100000000 ] - [ 0.0014268900000000, -0.0018925400000000, 0.0041508800000000 ] - [ -0.0000380600000000, -0.0016419000000000, 0.0004876400000000 ] - [ -0.0000340100000000, 0.0019175700000000, -0.0000196600000000 ] - [ 0.0000097400000000, 0.0015559500000000, 0.0004625500000000 ] - [ -0.0014980100000000, 0.0016489300000000, -0.0009610500000000 ] - [ -0.0003570300000000, 0.0012481900000000, -0.0006618500000000 ] - [ -0.0008760200000000, 0.0002223400000000, -0.0006807700000000 ] - [ -0.0006978600000000, -0.0001482100000000, -0.0006512800000000 ] - [ 0.0014722100000000, 0.0003496700000000, 0.0007570900000000 ] - [ 0.0007367800000000, -0.0001007800000000, 0.0007925400000000 ] - [ 0.0010740500000000, -0.0000918900000000, 0.0009156300000000 ] - [ 0.0007795400000000, -0.0000487100000000, 0.0007851600000000 ] - [ -0.0004156100000000, 0.0004802800000000, -0.0008751000000000 ] - [ -0.0003956900000000, -0.0002676700000000, -0.0008807800000000 ] - [ -0.0009894800000000, -0.0001886700000000, 0.0009755200000000 ] - [ -0.0011429500000000, -0.0000312400000000, 0.0009453800000000 ] - [ -0.0001281200000000, 0.0012362200000000, -0.0023491400000000 ] - [ 0.0008997000000000, -0.0001851100000000, -0.0010296300000000 ] - [ 0.0003361000000000, 0.0003370500000000, -0.0011040600000000 ] - [ 0.0009284500000000, 0.0000728000000000, -0.0010585900000000 ] - [ 0.0034392400000000, -0.0031644400000000, 0.0001205200000000 ] - [ -0.0011171500000000, 0.0002291900000000, 0.0010382800000000 ] - [ 0.0003386600000000, 0.0000917600000000, -0.0002579600000000 ] - [ 0.0001981300000000, 0.0000111200000000, -0.0005039200000000 ] - [ -0.0000387300000000, 0.0000168400000000, 0.0005723200000000 ] - [ 0.0000521800000000, 0.0000487700000000, 0.0005150100000000 ] - [ 0.0001099600000000, 0.0001677500000000, 0.0009125800000000 ] - [ -0.0000359400000000, -0.0002361800000000, 0.0006515600000000 ] - [ 0.0008900500000000, -0.0002883800000000, -0.0006077300000000 ] - [ 0.0002544300000000, -0.0000948100000000, -0.0005434800000000 ] - [ 0.0003714500000000, 0.0007766700000000, -0.0006707400000000 ] - [ -0.0002563800000000, 0.0010010600000000, -0.0003974100000000 ] - [ 0.0004025900000000, 0.0009930300000000, 0.0005528800000000 ] - [ 0.0003514700000000, 0.0010297100000000, 0.0004492000000000 ] - [ 0.0007354700000000, -0.0013087700000000, 0.0005280500000000 ] - [ 0.0006112300000000, -0.0009996500000000, 0.0004150100000000 ] - [ 0.0002314400000000, -0.0004647300000000, 0.0006372600000000 ] - [ -0.0002968100000000, -0.0010481900000000, -0.0003694800000000 ] - [ -0.0160936800000000, 0.0036651800000000, -0.0023270000000000 ] - [ 0.0003830900000000, -0.0010914700000000, 0.0008856800000000 ] - [ -0.0004868500000000, -0.0012358100000000, -0.0011164200000000 ] - [ -0.0004869200000000, -0.0008874700000000, -0.0010108600000000 ] - [ -0.0008115200000000, 0.0008807600000000, -0.0008337800000000 ] - [ -0.0006907200000000, 0.0012330200000000, -0.0008373400000000 ] - [ 0.0003221500000000, 0.0010586700000000, 0.0007062500000000 ] - [ 0.0004028600000000, 0.0008928200000000, 0.0008411500000000 ] - [ 0.0001311700000000, -0.0006627500000000, 0.0004270800000000 ] - [ 0.0001421600000000, -0.0004187700000000, 0.0003509800000000 ] - [ -0.0005215400000000, -0.0008160500000000, -0.0005529200000000 ] - [ -0.0002061300000000, -0.0004629000000000, -0.0003507100000000 ] - [ -0.0009426600000000, 0.0003632800000000, -0.0001195300000000 ] - [ -0.0002404500000000, 0.0005608500000000, -0.0002896100000000 ] - [ 0.0002784500000000, 0.0004269500000000, 0.0002996100000000 ] - [ -0.0000757500000000, 0.0014055700000000, -0.0004316100000000 ] - [ 0.0008198200000000, -0.0007218500000000, 0.0003544000000000 ] - [ 0.0008110600000000, -0.0007720600000000, 0.0003421800000000 ] - [ -0.0013374400000000, -0.0005462600000000, -0.0007516100000000 ] - [ -0.0008559000000000, -0.0007742200000000, -0.0003854900000000 ] - [ -0.0009205100000000, 0.0007733500000000, -0.0003371100000000 ] - [ -0.0010025400000000, 0.0007676600000000, -0.0004222500000000 ] - [ 0.0042258900000000, 0.0021006100000000, 0.0003620500000000 ] - [ 0.0007891700000000, 0.0009239000000000, 0.0003367900000000 ] - [ 0.0013452500000000, -0.0006492000000000, -0.0002940300000000 ] - [ 0.0004379300000000, -0.0003663700000000, -0.0002071100000000 ] - [ -0.0001062500000000, -0.0002290000000000, 0.0000545500000000 ] - [ -0.0003040500000000, -0.0004015400000000, 0.0002349600000000 ] - [ -0.0002446100000000, 0.0008870000000000, 0.0002877200000000 ] - [ 0.0012535800000000, 0.0008697200000000, 0.0002233100000000 ] - [ 0.0013262900000000, 0.0000582800000000, -0.0001780700000000 ] - [ 0.0004262700000000, 0.0004650900000000, -0.0002277400000000 ] - [ 0.0064513100000000, -0.0051870300000000, 0.0031727700000000 ] - [ 0.0004362600000000, 0.0000765200000000, 0.0002585700000000 ] - [ 0.0001962200000000, 0.0002720600000000, 0.0002194900000000 ] - [ 0.0006601100000000, -0.0002985400000000, 0.0004257900000000 ] - [ -0.0006222500000000, -0.0005037800000000, -0.0007249900000000 ] - [ -0.0001255700000000, 0.0001805300000000, -0.0001734500000000 ] - [ -0.0005733100000000, 0.0000759000000000, -0.0001720900000000 ] - [ -0.0013790400000000, 0.0001606300000000, 0.0001672900000000 ]- atom: 41 displacement: [ -0.0099998002003458, 0.0000000000000000, -0.0000632135520573 ] forces: - [ 0.0001421700000000, -0.0016904000000000, -0.0003286700000000 ] - [ 0.0000811800000000, -0.0015796000000000, -0.0002995200000000 ] - [ -0.0014686400000000, -0.0013998700000000, -0.0031943000000000 ] - [ -0.0000008900000000, -0.0016462500000000, 0.0004502900000000 ] - [ -0.0000061400000000, 0.0013701900000000, 0.0009569000000000 ] - [ -0.0000491800000000, 0.0017333400000000, 0.0004753300000000 ] - [ 0.0015469200000000, 0.0016688600000000, 0.0000351700000000 ] - [ 0.0003992300000000, 0.0020430400000000, -0.0002740500000000 ] - [ -0.0005709000000000, -0.0002359000000000, -0.0008426900000000 ] - [ -0.0007512900000000, 0.0001383700000000, -0.0008730100000000 ] - [ -0.0000239300000000, -0.0003615100000000, 0.0007673700000000 ] - [ 0.0007133400000000, 0.0000897300000000, 0.0007310100000000 ] - [ 0.0003750400000000, 0.0001030100000000, 0.0006063500000000 ] - [ 0.0006704600000000, 0.0000604400000000, 0.0007376400000000 ] - [ -0.0010327700000000, -0.0004713100000000, -0.0006468300000000 ] - [ -0.0010552000000000, 0.0002806600000000, -0.0006410100000000 ] - [ -0.0010273800000000, -0.0000630800000000, 0.0010377100000000 ] - [ -0.0008737400000000, -0.0002217000000000, 0.0010674100000000 ] - [ 0.0021745200000000, -0.0014847000000000, 0.0003194800000000 ] - [ 0.0011179400000000, -0.0000666100000000, -0.0009833600000000 ] - [ 0.0016816600000000, -0.0000877400000000, -0.0009048600000000 ] - [ 0.0010881900000000, 0.0001807600000000, -0.0009535200000000 ] - [ -0.0054135800000000, 0.0033708000000000, 0.0018868000000000 ] - [ -0.0008995000000000, 0.0000244800000000, 0.0009754600000000 ] - [ -0.0000159300000000, 0.0000069300000000, -0.0007977400000000 ] - [ 0.0001245000000000, 0.0000886300000000, -0.0005503900000000 ] - [ -0.0002830300000000, 0.0000825900000000, 0.0004824300000000 ] - [ -0.0003745300000000, 0.0000506000000000, 0.0005401500000000 ] - [ -0.0004326200000000, -0.0002693000000000, 0.0001375900000000 ] - [ -0.0002865500000000, 0.0001388800000000, 0.0004015800000000 ] - [ -0.0005717100000000, 0.0001914700000000, -0.0004453100000000 ] - [ 0.0000689300000000, -0.0000039100000000, -0.0005111800000000 ] - [ -0.0009077400000000, 0.0011641700000000, -0.0000427000000000 ] - [ -0.0002790300000000, 0.0009410000000000, -0.0003205800000000 ] - [ 0.0001330100000000, 0.0009480800000000, 0.0001642500000000 ] - [ 0.0001846200000000, 0.0009119500000000, 0.0002687400000000 ] - [ -0.0001992900000000, -0.0006337800000000, 0.0001909000000000 ] - [ -0.0000756200000000, -0.0009409000000000, 0.0003031500000000 ] - [ -0.0007693800000000, -0.0014813700000000, -0.0013619600000000 ] - [ -0.0002381100000000, -0.0008922800000000, -0.0003485800000000 ] - [ 0.0170286600000000, -0.0053707600000000, 0.0040266200000000 ] - [ 0.0005109700000000, -0.0007942600000000, 0.0008651000000000 ] - [ -0.0004080800000000, -0.0006525200000000, -0.0006353600000000 ] - [ -0.0004069500000000, -0.0010010900000000, -0.0007416400000000 ] - [ -0.0000861400000000, 0.0010116600000000, -0.0009194600000000 ] - [ -0.0002033700000000, 0.0006539400000000, -0.0009132200000000 ] - [ 0.0005723100000000, 0.0008271300000000, 0.0010439500000000 ] - [ 0.0004922000000000, 0.0009973800000000, 0.0009110100000000 ] - [ 0.0001695600000000, -0.0003669800000000, 0.0001604100000000 ] - [ 0.0001624000000000, -0.0006125000000000, 0.0002361500000000 ] - [ 0.0002192700000000, -0.0002133900000000, -0.0000341900000000 ] - [ -0.0000971000000000, -0.0005682300000000, -0.0002364800000000 ] - [ 0.0006409100000000, 0.0006680600000000, -0.0004672000000000 ] - [ -0.0000630900000000, 0.0004688100000000, -0.0002977000000000 ] - [ 0.0000227000000000, 0.0006025400000000, 0.0002868400000000 ] - [ 0.0003785600000000, -0.0003757800000000, 0.0010208600000000 ] - [ 0.0007304400000000, -0.0008203800000000, 0.0003279800000000 ] - [ 0.0007396200000000, -0.0007705800000000, 0.0003404000000000 ] - [ -0.0002104800000000, -0.0009959900000000, 0.0000685200000000 ] - [ -0.0006939500000000, -0.0007686100000000, -0.0002974500000000 ] - [ -0.0006290200000000, 0.0007693800000000, -0.0003451300000000 ] - [ -0.0005467800000000, 0.0007743700000000, -0.0002590500000000 ] - [ -0.0028580800000000, -0.0006670500000000, 0.0003084200000000 ] - [ 0.0007618800000000, 0.0006169100000000, 0.0003458200000000 ] - [ -0.0006793100000000, -0.0001622900000000, -0.0001537100000000 ] - [ 0.0002280700000000, -0.0004535700000000, -0.0002420000000000 ] - [ -0.0005575900000000, -0.0005897400000000, 0.0003984700000000 ] - [ -0.0003612500000000, -0.0004167400000000, 0.0002146700000000 ] - [ -0.0004177800000000, -0.0000705200000000, 0.0001617000000000 ] - [ -0.0018607700000000, 0.0000064100000000, 0.0002146100000000 ] - [ -0.0006596000000000, 0.0007589200000000, -0.0002806400000000 ] - [ 0.0002401500000000, 0.0003521000000000, -0.0002211100000000 ] - [ -0.0064747000000000, 0.0050701900000000, -0.0031050400000000 ] - [ -0.0004361900000000, -0.0000788100000000, -0.0002609300000000 ] - [ -0.0001938700000000, -0.0002740500000000, -0.0002188900000000 ] - [ -0.0006578000000000, 0.0003008900000000, -0.0004233500000000 ] - [ 0.0006240400000000, 0.0005079900000000, 0.0007301600000000 ] - [ 0.0001264900000000, -0.0001826700000000, 0.0001749700000000 ] - [ 0.0005740200000000, -0.0000754500000000, 0.0001718800000000 ] - [ 0.0013846700000000, -0.0001624800000000, -0.0001714400000000 ]- atom: 41 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0000047800000000, -0.0013406600000000, -0.0006594700000000 ] - [ -0.0000419100000000, -0.0014145000000000, -0.0005481400000000 ] - [ -0.0015406400000000, -0.0033701300000000, -0.0018834300000000 ] - [ 0.0000637000000000, -0.0012223900000000, 0.0005994800000000 ] - [ 0.0003609500000000, 0.0010217700000000, 0.0005077100000000 ] - [ -0.0001414600000000, 0.0019960500000000, 0.0003871700000000 ] - [ 0.0014006000000000, 0.0081145100000000, 0.0017748800000000 ] - [ 0.0002572400000000, 0.0032351100000000, -0.0001442800000000 ] - [ -0.0005342200000000, -0.0002570500000000, -0.0006810600000000 ] - [ -0.0008853700000000, 0.0003074700000000, -0.0009316000000000 ] - [ 0.0005050400000000, -0.0005098800000000, 0.0008540500000000 ] - [ 0.0008407600000000, 0.0003328600000000, 0.0007124500000000 ] - [ 0.0006670300000000, -0.0002164100000000, 0.0006761400000000 ] - [ 0.0006509400000000, 0.0002446200000000, 0.0007638800000000 ] - [ -0.0003550800000000, 0.0003500000000000, -0.0008201000000000 ] - [ -0.0013483600000000, 0.0000179600000000, -0.0005812400000000 ] - [ -0.0010936800000000, 0.0000625000000000, 0.0010255200000000 ] - [ -0.0008248000000000, -0.0003190600000000, 0.0010993200000000 ] - [ 0.0044061600000000, 0.0011985800000000, -0.0055018700000000 ] - [ 0.0008130700000000, 0.0002359500000000, -0.0008250900000000 ] - [ 0.0023608600000000, 0.0002439800000000, -0.0030407700000000 ] - [ 0.0008186200000000, 0.0004587500000000, -0.0007172700000000 ] - [ -0.0060019500000000, 0.0015577600000000, 0.0022186000000000 ] - [ -0.0007385900000000, 0.0005712000000000, 0.0009518100000000 ] - [ 0.0000951700000000, -0.0001743500000000, -0.0006882700000000 ] - [ 0.0001697900000000, 0.0002625500000000, -0.0005740500000000 ] - [ -0.0001175900000000, 0.0002011500000000, 0.0004114400000000 ] - [ -0.0002751500000000, -0.0000751600000000, 0.0005998000000000 ] - [ -0.0001420000000000, -0.0002385400000000, 0.0007897600000000 ] - [ -0.0003200100000000, 0.0002854300000000, 0.0003612100000000 ] - [ -0.0001438600000000, -0.0004526400000000, -0.0004995900000000 ] - [ 0.0001669000000000, 0.0002981800000000, -0.0004251300000000 ] - [ -0.0004295000000000, 0.0004199500000000, -0.0001832100000000 ] - [ -0.0003656700000000, 0.0013342400000000, -0.0004525000000000 ] - [ 0.0001968400000000, 0.0009409800000000, 0.0002792500000000 ] - [ 0.0002836000000000, 0.0009993400000000, 0.0003431600000000 ] - [ -0.0000455200000000, -0.0006231600000000, 0.0002337900000000 ] - [ 0.0005219700000000, -0.0010297500000000, 0.0004775800000000 ] - [ -0.0006213000000000, -0.0018215700000000, -0.0007209500000000 ] - [ -0.0001865100000000, -0.0005713100000000, -0.0002782600000000 ] - [ 0.0047093600000000, -0.0337435800000000, 0.0123167500000000 ] - [ 0.0002996700000000, 0.0000119900000000, 0.0007085400000000 ] - [ -0.0005053100000000, -0.0007003700000000, -0.0006572500000000 ] - [ -0.0001545700000000, -0.0007020200000000, -0.0009960700000000 ] - [ -0.0005173900000000, 0.0008773500000000, -0.0010403600000000 ] - [ -0.0001596500000000, 0.0017370000000000, -0.0004564900000000 ] - [ 0.0003330000000000, -0.0000896300000000, 0.0005858400000000 ] - [ 0.0004990800000000, 0.0014217800000000, 0.0009987900000000 ] - [ -0.0003659000000000, -0.0003205100000000, 0.0005133500000000 ] - [ 0.0002639300000000, -0.0007966500000000, 0.0002638000000000 ] - [ -0.0000475500000000, -0.0000237100000000, -0.0002933300000000 ] - [ -0.0001435800000000, -0.0008031100000000, -0.0002402800000000 ] - [ 0.0002750700000000, 0.0010142700000000, -0.0005423200000000 ] - [ -0.0002166700000000, 0.0001762100000000, -0.0002886500000000 ] - [ -0.0003579300000000, -0.0001058800000000, -0.0000591000000000 ] - [ 0.0014606700000000, -0.0002378600000000, 0.0014998600000000 ] - [ 0.0009819200000000, -0.0005188300000000, 0.0005115100000000 ] - [ 0.0006756000000000, -0.0009935700000000, 0.0003320800000000 ] - [ -0.0002797600000000, -0.0007694500000000, 0.0000612000000000 ] - [ -0.0009660900000000, -0.0010044400000000, -0.0004357700000000 ] - [ -0.0007089900000000, 0.0006108900000000, -0.0004056600000000 ] - [ -0.0008536700000000, 0.0008933600000000, -0.0002497900000000 ] - [ 0.0032195700000000, 0.0038746700000000, 0.0001524900000000 ] - [ 0.0009956000000000, 0.0002928400000000, 0.0003441900000000 ] - [ 0.0002250300000000, 0.0008027100000000, -0.0006232600000000 ] - [ 0.0003486300000000, -0.0010009900000000, -0.0001478300000000 ] - [ -0.0002109700000000, -0.0003897000000000, 0.0007784300000000 ] - [ -0.0003552200000000, -0.0006779800000000, 0.0001036600000000 ] - [ 0.0000357200000000, -0.0004645300000000, 0.0001890700000000 ] - [ -0.0010301100000000, 0.0007128000000000, 0.0003724200000000 ] - [ 0.0000461800000000, 0.0022941200000000, -0.0000415100000000 ] - [ 0.0002731600000000, -0.0001200200000000, 0.0000023700000000 ] - [ -0.0058170000000000, 0.0194949900000000, -0.0084195900000000 ] - [ -0.0002094700000000, -0.0019510200000000, -0.0005369200000000 ] - [ 0.0002746400000000, -0.0007980700000000, -0.0001096100000000 ] - [ -0.0012766500000000, 0.0008368300000000, 0.0006973300000000 ] - [ 0.0002818500000000, 0.0008920500000000, 0.0001332800000000 ] - [ 0.0001032900000000, -0.0006889700000000, 0.0001541600000000 ] - [ -0.0001247600000000, -0.0009487500000000, 0.0002269900000000 ] - [ 0.0005780200000000, 0.0008514600000000, -0.0003130200000000 ]- atom: 41 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000447200000000, -0.0019464300000000, -0.0002795000000000 ] - [ 0.0000812400000000, -0.0018738400000000, -0.0003918400000000 ] - [ 0.0014983100000000, 0.0000951900000000, 0.0028186500000000 ] - [ -0.0001024600000000, -0.0020639800000000, 0.0003397800000000 ] - [ -0.0004006600000000, 0.0022641900000000, 0.0004322100000000 ] - [ 0.0001022800000000, 0.0012939900000000, 0.0005507000000000 ] - [ -0.0013888400000000, -0.0049493200000000, -0.0027615700000000 ] - [ -0.0002160000000000, 0.0000669200000000, -0.0007924900000000 ] - [ -0.0009168300000000, 0.0002496600000000, -0.0008421000000000 ] - [ -0.0005642500000000, -0.0003176900000000, -0.0005924700000000 ] - [ 0.0009443100000000, 0.0004982400000000, 0.0006699500000000 ] - [ 0.0006090600000000, -0.0003422500000000, 0.0008111200000000 ] - [ 0.0007851300000000, 0.0002257600000000, 0.0008465000000000 ] - [ 0.0007981200000000, -0.0002330900000000, 0.0007589000000000 ] - [ -0.0010936200000000, -0.0003354900000000, -0.0007036200000000 ] - [ -0.0001041800000000, -0.0000091600000000, -0.0009412400000000 ] - [ -0.0009226400000000, -0.0003132900000000, 0.0009871500000000 ] - [ -0.0011922300000000, 0.0000657400000000, 0.0009141700000000 ] - [ -0.0024284600000000, -0.0014519800000000, 0.0035326300000000 ] - [ 0.0012023100000000, -0.0004866600000000, -0.0011861500000000 ] - [ -0.0003375400000000, 0.0000042600000000, 0.0010200000000000 ] - [ 0.0012012300000000, -0.0002057300000000, -0.0012984800000000 ] - [ 0.0040379800000000, -0.0013106700000000, -0.0002236500000000 ] - [ -0.0012760000000000, -0.0003172200000000, 0.0010608700000000 ] - [ 0.0002268000000000, 0.0002738500000000, -0.0003642200000000 ] - [ 0.0001521400000000, -0.0001626400000000, -0.0004804800000000 ] - [ -0.0002050500000000, -0.0001010300000000, 0.0006430600000000 ] - [ -0.0000469700000000, 0.0001729900000000, 0.0004548100000000 ] - [ -0.0001790100000000, 0.0001420700000000, 0.0002650500000000 ] - [ -0.0000030000000000, -0.0003834800000000, 0.0006922600000000 ] - [ 0.0004676600000000, 0.0003511300000000, -0.0005546700000000 ] - [ 0.0001546100000000, -0.0003956200000000, -0.0006286500000000 ] - [ -0.0001032100000000, 0.0015194900000000, -0.0005359400000000 ] - [ -0.0001705200000000, 0.0006098100000000, -0.0002656800000000 ] - [ 0.0003383600000000, 0.0010020800000000, 0.0004382500000000 ] - [ 0.0002520800000000, 0.0009425600000000, 0.0003749600000000 ] - [ 0.0005809300000000, -0.0013179300000000, 0.0004844700000000 ] - [ 0.0000157500000000, -0.0009131500000000, 0.0002411000000000 ] - [ 0.0000933000000000, -0.0001170600000000, 0.0000129500000000 ] - [ -0.0003497000000000, -0.0013706200000000, -0.0004409300000000 ] - [ -0.0041829900000000, 0.0327268700000000, -0.0111031900000000 ] - [ 0.0005949300000000, -0.0018985500000000, 0.0010437100000000 ] - [ -0.0003891900000000, -0.0011863400000000, -0.0010944900000000 ] - [ -0.0007393300000000, -0.0011873300000000, -0.0007567700000000 ] - [ -0.0003883500000000, 0.0010434700000000, -0.0007253800000000 ] - [ -0.0007327700000000, 0.0001543100000000, -0.0012916100000000 ] - [ 0.0005610100000000, 0.0019759300000000, 0.0011658900000000 ] - [ 0.0003960200000000, 0.0004685900000000, 0.0007528100000000 ] - [ 0.0006718900000000, -0.0007102300000000, 0.0000746400000000 ] - [ 0.0000415400000000, -0.0002336000000000, 0.0003239700000000 ] - [ -0.0002567400000000, -0.0010031900000000, -0.0002945500000000 ] - [ -0.0001604100000000, -0.0002296000000000, -0.0003470800000000 ] - [ -0.0005813500000000, 0.0000165600000000, -0.0000450200000000 ] - [ -0.0000886800000000, 0.0008543100000000, -0.0002991600000000 ] - [ 0.0006666300000000, 0.0011369100000000, 0.0006490300000000 ] - [ -0.0011563200000000, 0.0012818600000000, -0.0009123000000000 ] - [ 0.0005707800000000, -0.0010210400000000, 0.0001706000000000 ] - [ 0.0008762900000000, -0.0005495800000000, 0.0003509000000000 ] - [ -0.0012691500000000, -0.0007729600000000, -0.0007449300000000 ] - [ -0.0005866200000000, -0.0005379000000000, -0.0002474700000000 ] - [ -0.0008429600000000, 0.0009307000000000, -0.0002765200000000 ] - [ -0.0006981800000000, 0.0006511200000000, -0.0004323600000000 ] - [ -0.0017405700000000, -0.0023569500000000, 0.0005278100000000 ] - [ 0.0005579500000000, 0.0012487300000000, 0.0003381300000000 ] - [ 0.0004329300000000, -0.0016073500000000, 0.0002001000000000 ] - [ 0.0003161800000000, 0.0001812900000000, -0.0003028900000000 ] - [ -0.0004571700000000, -0.0004284700000000, -0.0003268600000000 ] - [ -0.0003110800000000, -0.0001398900000000, 0.0003447100000000 ] - [ -0.0007043700000000, 0.0012822600000000, 0.0002582800000000 ] - [ 0.0004012100000000, 0.0001421600000000, 0.0000708700000000 ] - [ 0.0006342500000000, -0.0014937600000000, -0.0004415600000000 ] - [ 0.0003923700000000, 0.0009374500000000, -0.0004498300000000 ] - [ 0.0062272500000000, -0.0203359600000000, 0.0090147200000000 ] - [ 0.0002057900000000, 0.0019436800000000, 0.0005297800000000 ] - [ -0.0002780400000000, 0.0007952800000000, 0.0001115400000000 ] - [ 0.0012738200000000, -0.0008322800000000, -0.0006976200000000 ] - [ -0.0002856600000000, -0.0008976100000000, -0.0001361600000000 ] - [ -0.0001020500000000, 0.0006889500000000, -0.0001523500000000 ] - [ 0.0001244900000000, 0.0009461400000000, -0.0002274800000000 ] - [ -0.0005784700000000, -0.0008435700000000, 0.0003121600000000 ]- atom: 41 displacement: [ -0.0030861799400282, 0.0000000000000000, 0.0095118606685426 ] forces: - [ 0.0000701500000000, -0.0018955100000000, -0.0001088300000000 ] - [ -0.0000871900000000, -0.0016485000000000, 0.0002827300000000 ] - [ 0.0026448800000000, -0.0020707200000000, 0.0031905700000000 ] - [ -0.0000087900000000, -0.0016446200000000, 0.0004515800000000 ] - [ -0.0003783900000000, 0.0015572900000000, 0.0007760900000000 ] - [ -0.0000237600000000, 0.0016282200000000, 0.0004889700000000 ] - [ 0.0001127200000000, 0.0021989600000000, -0.0017189300000000 ] - [ -0.0000298200000000, 0.0012542800000000, -0.0007697300000000 ] - [ -0.0006981100000000, 0.0001859200000000, -0.0006184400000000 ] - [ -0.0006258900000000, -0.0001433900000000, -0.0006739300000000 ] - [ 0.0006696000000000, 0.0000506600000000, 0.0006246900000000 ] - [ 0.0007185400000000, -0.0000276900000000, 0.0007421100000000 ] - [ 0.0009439300000000, -0.0000195500000000, 0.0009216200000000 ] - [ 0.0007307600000000, -0.0000176600000000, 0.0007837900000000 ] - [ -0.0009251500000000, -0.0001972000000000, -0.0008305400000000 ] - [ -0.0007914900000000, 0.0001298800000000, -0.0009079100000000 ] - [ -0.0009908100000000, -0.0001743600000000, 0.0010791200000000 ] - [ -0.0011010100000000, -0.0000356800000000, 0.0014541200000000 ] - [ -0.0014773800000000, -0.0034940400000000, 0.0027775200000000 ] - [ 0.0010455900000000, -0.0001111400000000, -0.0010820100000000 ] - [ -0.0000496300000000, -0.0007708000000000, 0.0011131400000000 ] - [ 0.0009719300000000, 0.0001259000000000, -0.0009448500000000 ] - [ -0.0017227100000000, 0.0012062500000000, -0.0001647600000000 ] - [ -0.0010058700000000, 0.0000140200000000, 0.0008988400000000 ] - [ 0.0001950700000000, 0.0000382200000000, -0.0001494900000000 ] - [ 0.0001638600000000, 0.0000094500000000, -0.0004697400000000 ] - [ -0.0001938000000000, -0.0000150500000000, 0.0005475000000000 ] - [ -0.0001847600000000, 0.0001389200000000, 0.0005812400000000 ] - [ -0.0000913000000000, 0.0000352500000000, 0.0003405400000000 ] - [ -0.0000914100000000, -0.0001508000000000, 0.0005528800000000 ] - [ 0.0002113200000000, -0.0000111300000000, -0.0007760200000000 ] - [ 0.0001535800000000, -0.0001100600000000, -0.0005998600000000 ] - [ -0.0008087200000000, 0.0012076800000000, -0.0004677700000000 ] - [ -0.0002638700000000, 0.0008968800000000, -0.0003417700000000 ] - [ 0.0003677300000000, 0.0009532500000000, 0.0004636600000000 ] - [ 0.0003184900000000, 0.0010363800000000, 0.0004541300000000 ] - [ 0.0001880800000000, -0.0009218600000000, 0.0002591600000000 ] - [ 0.0000871900000000, -0.0009447100000000, 0.0002378900000000 ] - [ 0.0006303300000000, -0.0004420100000000, 0.0004099100000000 ] - [ -0.0002692500000000, -0.0010287900000000, -0.0003646500000000 ] - [ 0.0026283600000000, 0.0088564600000000, -0.0180994000000000 ] - [ 0.0004768500000000, -0.0010576400000000, 0.0008401700000000 ] - [ -0.0005629600000000, -0.0007408900000000, -0.0007309400000000 ] - [ -0.0006633700000000, -0.0011688800000000, -0.0007636000000000 ] - [ -0.0002926800000000, 0.0008160400000000, -0.0011632400000000 ] - [ -0.0003343400000000, 0.0012526900000000, -0.0011180600000000 ] - [ 0.0003207200000000, 0.0011845900000000, 0.0016459300000000 ] - [ 0.0004277200000000, 0.0008437500000000, 0.0009028000000000 ] - [ 0.0006450800000000, -0.0004478600000000, -0.0000216100000000 ] - [ 0.0001667600000000, -0.0005235500000000, 0.0002403700000000 ] - [ -0.0004384200000000, -0.0007920800000000, -0.0004812800000000 ] - [ -0.0001731400000000, -0.0004611700000000, -0.0003248400000000 ] - [ -0.0000067800000000, 0.0004317200000000, -0.0002239600000000 ] - [ -0.0001190500000000, 0.0005783000000000, -0.0002660500000000 ] - [ 0.0001324000000000, 0.0005058800000000, 0.0003555800000000 ] - [ -0.0004551000000000, 0.0010032700000000, 0.0002967600000000 ] - [ 0.0007496200000000, -0.0007632400000000, -0.0000575100000000 ] - [ 0.0008203800000000, -0.0007534300000000, 0.0002788500000000 ] - [ -0.0010403300000000, -0.0005887300000000, -0.0002050800000000 ] - [ -0.0007765300000000, -0.0007805000000000, -0.0003007600000000 ] - [ -0.0007711500000000, 0.0007670000000000, -0.0003596600000000 ] - [ -0.0006929700000000, 0.0007930000000000, -0.0004001500000000 ] - [ -0.0006153200000000, -0.0001108400000000, 0.0012226200000000 ] - [ 0.0007198200000000, 0.0008156200000000, 0.0004072800000000 ] - [ -0.0006563500000000, 0.0004249100000000, 0.0032701800000000 ] - [ 0.0003143400000000, -0.0001980400000000, -0.0002030500000000 ] - [ -0.0004118700000000, -0.0001660300000000, -0.0004296000000000 ] - [ -0.0003271400000000, -0.0004194900000000, 0.0001377700000000 ] - [ -0.0003428900000000, 0.0003847100000000, 0.0002992600000000 ] - [ -0.0003464600000000, 0.0005824700000000, 0.0008014400000000 ] - [ 0.0004358000000000, 0.0001160700000000, -0.0002376000000000 ] - [ 0.0003345100000000, 0.0005514500000000, -0.0002690100000000 ] - [ 0.0016442900000000, -0.0072067600000000, 0.0080622000000000 ] - [ 0.0000935800000000, 0.0000497300000000, 0.0005118300000000 ] - [ -0.0001102200000000, 0.0000616100000000, -0.0003722900000000 ] - [ 0.0010402600000000, 0.0000470000000000, -0.0015464000000000 ] - [ -0.0006862800000000, -0.0006043000000000, -0.0005322900000000 ] - [ -0.0001356300000000, 0.0001270000000000, -0.0001172300000000 ] - [ 0.0002098100000000, 0.0001751400000000, 0.0000784700000000 ] - [ 0.0003940600000000, -0.0003770900000000, 0.0004295300000000 ]- atom: 41 displacement: [ 0.0030861799400282, 0.0000000000000000, -0.0095118606685426 ] forces: - [ -0.0000295300000000, -0.0013944500000000, -0.0008287700000000 ] - [ 0.0001252100000000, -0.0016359700000000, -0.0012219600000000 ] - [ -0.0026614700000000, -0.0012211800000000, -0.0022353600000000 ] - [ -0.0000307000000000, -0.0016440300000000, 0.0004861100000000 ] - [ 0.0003420600000000, 0.0017311600000000, 0.0001637400000000 ] - [ -0.0000158200000000, 0.0016610800000000, 0.0004496300000000 ] - [ -0.0000689400000000, 0.0011116600000000, 0.0007917000000000 ] - [ 0.0000698700000000, 0.0020353900000000, -0.0001662200000000 ] - [ -0.0007521200000000, -0.0001981700000000, -0.0009046100000000 ] - [ -0.0008248700000000, 0.0001341800000000, -0.0008491900000000 ] - [ 0.0007790700000000, -0.0000623200000000, 0.0008985700000000 ] - [ 0.0007314500000000, 0.0000175700000000, 0.0007809700000000 ] - [ 0.0005054200000000, 0.0000295200000000, 0.0006014300000000 ] - [ 0.0007191700000000, 0.0000287100000000, 0.0007392100000000 ] - [ -0.0005231700000000, 0.0002098900000000, -0.0006938200000000 ] - [ -0.0006570700000000, -0.0001198300000000, -0.0006160500000000 ] - [ -0.0010259500000000, -0.0000776800000000, 0.0009341300000000 ] - [ -0.0009142600000000, -0.0002167600000000, 0.0005590900000000 ] - [ 0.0034667400000000, 0.0031924200000000, -0.0047451800000000 ] - [ 0.0009721100000000, -0.0001404800000000, -0.0009319600000000 ] - [ 0.0020776800000000, 0.0010417500000000, -0.0031574800000000 ] - [ 0.0010444900000000, 0.0001267300000000, -0.0010667700000000 ] - [ -0.0003128800000000, -0.0009501300000000, 0.0021916000000000 ] - [ -0.0010114800000000, 0.0002389700000000, 0.0011147700000000 ] - [ 0.0001269300000000, 0.0000608600000000, -0.0009068600000000 ] - [ 0.0001582500000000, 0.0000902000000000, -0.0005849500000000 ] - [ -0.0001281300000000, 0.0001139600000000, 0.0005056100000000 ] - [ -0.0001371900000000, -0.0000403200000000, 0.0004719100000000 ] - [ -0.0002310200000000, -0.0001351600000000, 0.0007167200000000 ] - [ -0.0002309200000000, 0.0000524000000000, 0.0005017400000000 ] - [ 0.0001118800000000, -0.0000888800000000, -0.0002771500000000 ] - [ 0.0001691900000000, 0.0000123100000000, -0.0004545100000000 ] - [ 0.0002739900000000, 0.0007335400000000, -0.0002525300000000 ] - [ -0.0002719600000000, 0.0010463700000000, -0.0003769400000000 ] - [ 0.0001679900000000, 0.0009886200000000, 0.0002542800000000 ] - [ 0.0002174500000000, 0.0009060500000000, 0.0002638300000000 ] - [ 0.0003464000000000, -0.0010188400000000, 0.0004583100000000 ] - [ 0.0004494300000000, -0.0009977200000000, 0.0004807100000000 ] - [ -0.0011729100000000, -0.0015043500000000, -0.0011320900000000 ] - [ -0.0002661100000000, -0.0009123000000000, -0.0003529900000000 ] - [ -0.0017897100000000, -0.0106685800000000, 0.0197051600000000 ] - [ 0.0004173200000000, -0.0008291900000000, 0.0009106600000000 ] - [ -0.0003298600000000, -0.0011489800000000, -0.0010193000000000 ] - [ -0.0002288200000000, -0.0007174900000000, -0.0009866900000000 ] - [ -0.0006018900000000, 0.0010760600000000, -0.0005918400000000 ] - [ -0.0005599600000000, 0.0006344900000000, -0.0006339500000000 ] - [ 0.0005745200000000, 0.0007035600000000, 0.0001032200000000 ] - [ 0.0004671400000000, 0.0010461700000000, 0.0008493100000000 ] - [ -0.0003386100000000, -0.0005821000000000, 0.0006110400000000 ] - [ 0.0001390000000000, -0.0005079000000000, 0.0003485800000000 ] - [ 0.0001338100000000, -0.0002380600000000, -0.0001053900000000 ] - [ -0.0001316000000000, -0.0005698500000000, -0.0002626600000000 ] - [ -0.0002969900000000, 0.0006006500000000, -0.0003662800000000 ] - [ -0.0001860000000000, 0.0004518200000000, -0.0003224400000000 ] - [ 0.0001707900000000, 0.0005231300000000, 0.0002304900000000 ] - [ 0.0007635300000000, 0.0000271800000000, 0.0002883400000000 ] - [ 0.0008042200000000, -0.0007790900000000, 0.0007418700000000 ] - [ 0.0007315300000000, -0.0007887000000000, 0.0004039700000000 ] - [ -0.0005094400000000, -0.0009536300000000, -0.0004748000000000 ] - [ -0.0007749800000000, -0.0007618700000000, -0.0003816000000000 ] - [ -0.0007806500000000, 0.0007754300000000, -0.0003234900000000 ] - [ -0.0008596900000000, 0.0007494400000000, -0.0002831700000000 ] - [ 0.0021658100000000, 0.0016528100000000, -0.0005505400000000 ] - [ 0.0008320200000000, 0.0007264400000000, 0.0002750900000000 ] - [ 0.0012681300000000, -0.0011564400000000, -0.0035362000000000 ] - [ 0.0003517300000000, -0.0006199900000000, -0.0002452900000000 ] - [ -0.0002561900000000, -0.0006510300000000, 0.0008799200000000 ] - [ -0.0003398000000000, -0.0003996600000000, 0.0003122400000000 ] - [ -0.0003218600000000, 0.0004303700000000, 0.0001494300000000 ] - [ -0.0003133800000000, 0.0002432100000000, -0.0003553000000000 ] - [ 0.0002517200000000, 0.0006668800000000, -0.0002789400000000 ] - [ 0.0003322500000000, 0.0002654300000000, -0.0001808000000000 ] - [ -0.0015622400000000, 0.0070703400000000, -0.0080689300000000 ] - [ -0.0000937400000000, -0.0000502300000000, -0.0005123600000000 ] - [ 0.0001099100000000, -0.0000607600000000, 0.0003707300000000 ] - [ -0.0010484400000000, -0.0000472700000000, 0.0015468400000000 ] - [ 0.0006898300000000, 0.0006095500000000, 0.0005329000000000 ] - [ 0.0001366800000000, -0.0001286200000000, 0.0001171600000000 ] - [ -0.0002099300000000, -0.0001772300000000, -0.0000768500000000 ] - [ -0.0003944500000000, 0.0003789100000000, -0.0004288000000000 ]- atom: 49 displacement: [ 0.0099998002003458, 0.0000000000000000, 0.0000632135520573 ] forces: - [ 0.0039420900000000, -0.0052398400000000, 0.0017236700000000 ] - [ 0.0002092900000000, -0.0019255100000000, -0.0003339600000000 ] - [ -0.0009722100000000, -0.0020259500000000, 0.0000688800000000 ] - [ -0.0001676500000000, -0.0016410600000000, 0.0004432800000000 ] - [ -0.0003375900000000, 0.0016886600000000, 0.0001339900000000 ] - [ -0.0001197400000000, 0.0016887800000000, 0.0003817200000000 ] - [ 0.0001461900000000, 0.0020257000000000, 0.0002058600000000 ] - [ 0.0000489500000000, 0.0016252900000000, -0.0004597900000000 ] - [ -0.0002199700000000, -0.0001310400000000, -0.0005505600000000 ] - [ -0.0006561300000000, 0.0000137000000000, -0.0007268400000000 ] - [ 0.0007539400000000, 0.0004332100000000, 0.0005132900000000 ] - [ 0.0003872100000000, -0.0005177800000000, 0.0005218100000000 ] - [ 0.0000364400000000, 0.0003101000000000, 0.0010794000000000 ] - [ 0.0006362800000000, -0.0000078300000000, 0.0007958400000000 ] - [ 0.0006971400000000, 0.0002766500000000, -0.0011956800000000 ] - [ -0.0006548500000000, 0.0000215800000000, -0.0007523400000000 ] - [ -0.0017240600000000, 0.0000211100000000, 0.0010679700000000 ] - [ -0.0014703300000000, -0.0002658400000000, 0.0010642800000000 ] - [ 0.0031928700000000, 0.0005536800000000, -0.0015107800000000 ] - [ 0.0010470600000000, -0.0001052800000000, -0.0009692000000000 ] - [ 0.0013748600000000, -0.0000023500000000, -0.0012415100000000 ] - [ 0.0015254800000000, 0.0002738000000000, -0.0014540000000000 ] - [ -0.0012471100000000, 0.0001509100000000, 0.0008954700000000 ] - [ -0.0011311800000000, 0.0001065100000000, 0.0009941700000000 ] - [ 0.0042161900000000, -0.0029092100000000, -0.0005416800000000 ] - [ 0.0001489000000000, -0.0000944000000000, -0.0003825900000000 ] - [ 0.0035854400000000, 0.0022468300000000, -0.0000698100000000 ] - [ -0.0000535700000000, 0.0001507600000000, 0.0003952500000000 ] - [ -0.0002438400000000, -0.0000613300000000, 0.0007692300000000 ] - [ -0.0001481700000000, -0.0000303100000000, 0.0005108900000000 ] - [ 0.0002153400000000, 0.0000207800000000, -0.0004488100000000 ] - [ 0.0002238900000000, 0.0000271500000000, -0.0004049800000000 ] - [ 0.0003360500000000, 0.0011540000000000, -0.0004004700000000 ] - [ 0.0002359400000000, 0.0006982600000000, -0.0003051900000000 ] - [ -0.0005142700000000, 0.0005289600000000, 0.0004074900000000 ] - [ 0.0001905200000000, 0.0009924400000000, 0.0003657800000000 ] - [ 0.0001182200000000, -0.0010398500000000, -0.0001863800000000 ] - [ 0.0001918000000000, -0.0008517200000000, 0.0002510700000000 ] - [ 0.0001441900000000, -0.0005099300000000, 0.0004286800000000 ] - [ -0.0001898300000000, -0.0009829100000000, -0.0002880000000000 ] - [ 0.0004256000000000, -0.0014623300000000, 0.0013840900000000 ] - [ 0.0004375400000000, -0.0008331800000000, 0.0008868500000000 ] - [ -0.0008163600000000, -0.0010477100000000, -0.0012974000000000 ] - [ -0.0005017200000000, -0.0009535300000000, -0.0009157000000000 ] - [ -0.0012369900000000, 0.0013713500000000, -0.0009783600000000 ] - [ -0.0005356700000000, 0.0008800900000000, -0.0008688000000000 ] - [ 0.0002242300000000, -0.0003705100000000, 0.0001634100000000 ] - [ 0.0005749000000000, 0.0014585200000000, 0.0008973300000000 ] - [ -0.0191638100000000, 0.0029930100000000, 0.0003181100000000 ] - [ -0.0000305300000000, -0.0004847300000000, 0.0002105800000000 ] - [ 0.0004190300000000, -0.0008808400000000, -0.0001483900000000 ] - [ 0.0004203700000000, -0.0002257100000000, -0.0003486600000000 ] - [ 0.0001429000000000, 0.0004383800000000, -0.0001401500000000 ] - [ -0.0000780900000000, 0.0005406400000000, -0.0001790700000000 ] - [ -0.0000807100000000, 0.0006281700000000, 0.0000091200000000 ] - [ -0.0000206200000000, 0.0004306800000000, 0.0001652600000000 ] - [ -0.0000751000000000, -0.0013336300000000, 0.0001115400000000 ] - [ -0.0001112100000000, -0.0003745600000000, 0.0000444900000000 ] - [ 0.0012891500000000, -0.0008058500000000, 0.0005199900000000 ] - [ -0.0006527000000000, -0.0007197300000000, -0.0003426500000000 ] - [ -0.0004770800000000, 0.0008976100000000, -0.0002630400000000 ] - [ -0.0005931600000000, 0.0006746300000000, -0.0003212600000000 ] - [ 0.0002293000000000, 0.0009187900000000, -0.0004594000000000 ] - [ 0.0006676100000000, 0.0007965100000000, 0.0003363300000000 ] - [ 0.0003491700000000, 0.0001452300000000, -0.0003383300000000 ] - [ 0.0005020200000000, -0.0010379500000000, -0.0005553700000000 ] - [ 0.0008128200000000, -0.0003990200000000, 0.0006473700000000 ] - [ -0.0002018000000000, -0.0004159800000000, 0.0002142900000000 ] - [ -0.0000683300000000, 0.0003269500000000, 0.0003276600000000 ] - [ -0.0001667700000000, 0.0004946900000000, 0.0002960900000000 ] - [ -0.0000075400000000, 0.0004492700000000, -0.0000424200000000 ] - [ 0.0002639100000000, 0.0003476500000000, -0.0001628600000000 ] - [ 0.0027167700000000, -0.0000613400000000, -0.0015802900000000 ] - [ 0.0001269800000000, -0.0000295800000000, 0.0000023600000000 ] - [ 0.0011135200000000, -0.0014366600000000, 0.0016825000000000 ] - [ 0.0004853700000000, 0.0012607500000000, 0.0007579600000000 ] - [ 0.0017718700000000, 0.0003614100000000, -0.0029816700000000 ] - [ 0.0000310500000000, 0.0000399400000000, -0.0001510600000000 ] - [ -0.0014949600000000, 0.0010309000000000, 0.0022552900000000 ] - [ -0.0004447200000000, -0.0002790700000000, 0.0000488000000000 ]- atom: 49 displacement: [ -0.0099998002003458, 0.0000000000000000, -0.0000632135520573 ] forces: - [ -0.0038031600000000, 0.0018161100000000, -0.0025618900000000 ] - [ -0.0001684400000000, -0.0013647300000000, -0.0006033700000000 ] - [ 0.0009332700000000, -0.0012628000000000, 0.0008714500000000 ] - [ 0.0001276100000000, -0.0016477700000000, 0.0004946100000000 ] - [ 0.0002976000000000, 0.0016001500000000, 0.0008042000000000 ] - [ 0.0000794100000000, 0.0016009100000000, 0.0005561600000000 ] - [ -0.0001057600000000, 0.0012643400000000, -0.0011414100000000 ] - [ -0.0000085700000000, 0.0016636800000000, -0.0004782400000000 ] - [ -0.0012391500000000, 0.0001172300000000, -0.0009575900000000 ] - [ -0.0007933600000000, -0.0000240800000000, -0.0007960300000000 ] - [ 0.0006922400000000, -0.0004474700000000, 0.0010113500000000 ] - [ 0.0010623700000000, 0.0005074800000000, 0.0010009000000000 ] - [ 0.0014131200000000, -0.0003011800000000, 0.0004432000000000 ] - [ 0.0008126400000000, 0.0000185600000000, 0.0007271100000000 ] - [ -0.0021495200000000, -0.0002697100000000, -0.0003285500000000 ] - [ -0.0007930000000000, -0.0000075700000000, -0.0007721200000000 ] - [ -0.0002895400000000, -0.0002727600000000, 0.0009436900000000 ] - [ -0.0005479500000000, 0.0000129900000000, 0.0009490800000000 ] - [ -0.0010065100000000, -0.0007737900000000, -0.0005886800000000 ] - [ 0.0009713400000000, -0.0001464600000000, -0.0010441400000000 ] - [ 0.0006442300000000, 0.0002539600000000, -0.0007726000000000 ] - [ 0.0004921100000000, -0.0000210900000000, -0.0005592200000000 ] - [ -0.0007709600000000, 0.0001008600000000, 0.0011191600000000 ] - [ -0.0008869100000000, 0.0001456700000000, 0.0010190700000000 ] - [ -0.0040765700000000, 0.0031376200000000, -0.0004483200000000 ] - [ 0.0001727800000000, 0.0001932000000000, -0.0006712300000000 ] - [ -0.0040025200000000, -0.0022678000000000, 0.0010999600000000 ] - [ -0.0002701200000000, -0.0000512800000000, 0.0006597300000000 ] - [ -0.0000791200000000, -0.0000372300000000, 0.0002843800000000 ] - [ -0.0001738000000000, -0.0000686100000000, 0.0005427300000000 ] - [ 0.0001059100000000, -0.0001194800000000, -0.0006077800000000 ] - [ 0.0000975700000000, -0.0001266200000000, -0.0006504900000000 ] - [ -0.0008788400000000, 0.0007776700000000, -0.0003122200000000 ] - [ -0.0007715100000000, 0.0012433900000000, -0.0004118300000000 ] - [ 0.0010499300000000, 0.0014142400000000, 0.0003077800000000 ] - [ 0.0003443200000000, 0.0009494800000000, 0.0003521400000000 ] - [ 0.0004152200000000, -0.0009008200000000, 0.0009049400000000 ] - [ 0.0003430200000000, -0.0010909100000000, 0.0004666500000000 ] - [ -0.0006808200000000, -0.0014329700000000, -0.0011482900000000 ] - [ -0.0003453600000000, -0.0009595300000000, -0.0004300400000000 ] - [ 0.0004686400000000, -0.0004276300000000, 0.0003686300000000 ] - [ 0.0004571400000000, -0.0010552900000000, 0.0008647600000000 ] - [ -0.0000776400000000, -0.0008390800000000, -0.0004538600000000 ] - [ -0.0003929300000000, -0.0009361000000000, -0.0008362300000000 ] - [ 0.0003420200000000, 0.0005184100000000, -0.0007716200000000 ] - [ -0.0003588300000000, 0.0010082800000000, -0.0008822300000000 ] - [ 0.0006792700000000, 0.0022628400000000, 0.0015922400000000 ] - [ 0.0003195700000000, 0.0004292800000000, 0.0008541500000000 ] - [ 0.0194740400000000, -0.0039136500000000, 0.0001906700000000 ] - [ 0.0003349200000000, -0.0005461200000000, 0.0003768200000000 ] - [ -0.0007234000000000, -0.0001483800000000, -0.0004392000000000 ] - [ -0.0007246000000000, -0.0008062700000000, -0.0002393300000000 ] - [ -0.0004464300000000, 0.0005925300000000, -0.0004474500000000 ] - [ -0.0002260800000000, 0.0004899900000000, -0.0004085300000000 ] - [ 0.0003842200000000, 0.0004025900000000, 0.0005795700000000 ] - [ 0.0003244400000000, 0.0006003300000000, 0.0004231600000000 ] - [ 0.0016287700000000, -0.0002138200000000, 0.0005674000000000 ] - [ 0.0016635500000000, -0.0011642900000000, 0.0006360900000000 ] - [ -0.0028551600000000, -0.0007366000000000, -0.0012103400000000 ] - [ -0.0008982100000000, -0.0008227800000000, -0.0003398500000000 ] - [ -0.0010740900000000, 0.0006441300000000, -0.0004190000000000 ] - [ -0.0009576900000000, 0.0008680400000000, -0.0003607600000000 ] - [ 0.0013161200000000, 0.0006232600000000, 0.0011435900000000 ] - [ 0.0008834000000000, 0.0007457600000000, 0.0003464800000000 ] - [ 0.0003158500000000, -0.0009591600000000, -0.0001116800000000 ] - [ 0.0001648900000000, 0.0002161400000000, 0.0001051600000000 ] - [ -0.0014714400000000, -0.0004194700000000, -0.0001937900000000 ] - [ -0.0004645800000000, -0.0004018300000000, 0.0002349400000000 ] - [ -0.0005978300000000, 0.0004900200000000, 0.0001210900000000 ] - [ -0.0004993300000000, 0.0003238000000000, 0.0001533300000000 ] - [ 0.0006727200000000, 0.0003686900000000, -0.0004077800000000 ] - [ 0.0004023400000000, 0.0004704300000000, -0.0002864400000000 ] - [ -0.0027087100000000, 0.0000631000000000, 0.0015736500000000 ] - [ -0.0001269600000000, 0.0000296900000000, -0.0000033200000000 ] - [ -0.0011137800000000, 0.0014355800000000, -0.0016857900000000 ] - [ -0.0004839800000000, -0.0012571800000000, -0.0007566900000000 ] - [ -0.0017737600000000, -0.0003625200000000, 0.0029969600000000 ] - [ -0.0000302100000000, -0.0000398300000000, 0.0001514600000000 ] - [ 0.0015041500000000, -0.0010290800000000, -0.0022573100000000 ] - [ 0.0004563900000000, 0.0002732900000000, -0.0000431300000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0033819700000000, 0.0015437600000000, -0.0023147400000000 ] - [ -0.0000418000000000, -0.0021223100000000, -0.0004444200000000 ] - [ -0.0000382400000000, -0.0014396100000000, 0.0005218600000000 ] - [ -0.0000680800000000, -0.0019030300000000, 0.0003746200000000 ] - [ -0.0002137000000000, 0.0017267500000000, 0.0001484900000000 ] - [ 0.0000255300000000, 0.0015542300000000, 0.0005164200000000 ] - [ 0.0001724500000000, 0.0020784600000000, -0.0002313300000000 ] - [ -0.0000718000000000, 0.0013687500000000, -0.0005540600000000 ] - [ -0.0014709300000000, 0.0016275200000000, -0.0009282700000000 ] - [ -0.0005096500000000, -0.0005103900000000, -0.0008350100000000 ] - [ 0.0014030000000000, 0.0001401000000000, 0.0009805400000000 ] - [ 0.0003729100000000, -0.0005097500000000, 0.0005727500000000 ] - [ 0.0010403500000000, 0.0001290600000000, 0.0005670100000000 ] - [ 0.0007667000000000, -0.0002446400000000, 0.0007666700000000 ] - [ -0.0010713100000000, 0.0009341800000000, -0.0002152000000000 ] - [ -0.0010720000000000, -0.0008725100000000, -0.0005252600000000 ] - [ -0.0004095100000000, -0.0002247600000000, 0.0009464300000000 ] - [ -0.0013312300000000, -0.0003305400000000, 0.0010592100000000 ] - [ 0.0014158100000000, 0.0002407000000000, -0.0011199100000000 ] - [ 0.0010504800000000, -0.0004010500000000, -0.0010460300000000 ] - [ 0.0011084100000000, -0.0000431800000000, -0.0013284700000000 ] - [ 0.0008141300000000, 0.0000058500000000, -0.0005022000000000 ] - [ -0.0010292900000000, 0.0003635000000000, 0.0010295300000000 ] - [ -0.0010237800000000, -0.0000736100000000, 0.0010028600000000 ] - [ -0.0021188400000000, 0.0028578900000000, -0.0007573600000000 ] - [ 0.0000126300000000, -0.0004228700000000, -0.0003653300000000 ] - [ 0.0028156000000000, 0.0031783300000000, 0.0003350000000000 ] - [ 0.0002022800000000, -0.0005812600000000, 0.0003473900000000 ] - [ -0.0002541900000000, 0.0003188800000000, 0.0005716700000000 ] - [ -0.0001778900000000, -0.0003309000000000, 0.0005897000000000 ] - [ 0.0002091800000000, -0.0000295600000000, 0.0001553600000000 ] - [ 0.0001286900000000, -0.0003083800000000, -0.0008326900000000 ] - [ 0.0007543800000000, 0.0056550800000000, -0.0023873700000000 ] - [ -0.0000753500000000, 0.0001195800000000, -0.0004871100000000 ] - [ 0.0003659500000000, 0.0015810900000000, 0.0004430700000000 ] - [ 0.0002004800000000, 0.0006393000000000, 0.0002717700000000 ] - [ -0.0002185100000000, -0.0005086400000000, -0.0001970500000000 ] - [ 0.0003781000000000, -0.0012508800000000, 0.0004743300000000 ] - [ -0.0001202700000000, -0.0005522700000000, -0.0006170000000000 ] - [ -0.0004126500000000, -0.0013427500000000, -0.0003428600000000 ] - [ 0.0002989300000000, -0.0007478700000000, 0.0008976200000000 ] - [ 0.0005440900000000, -0.0012265600000000, 0.0008991800000000 ] - [ -0.0001479700000000, -0.0004541100000000, -0.0004869100000000 ] - [ -0.0004996000000000, -0.0012310000000000, -0.0009501000000000 ] - [ -0.0005985200000000, 0.0014431300000000, -0.0010135300000000 ] - [ -0.0004019900000000, 0.0006060000000000, -0.0007945400000000 ] - [ -0.0004369400000000, 0.0001898200000000, 0.0000764500000000 ] - [ 0.0005339600000000, 0.0003218300000000, 0.0009127000000000 ] - [ 0.0036115500000000, -0.0207916500000000, 0.0044456500000000 ] - [ 0.0001832700000000, 0.0001866700000000, 0.0003196200000000 ] - [ -0.0004434600000000, -0.0003334100000000, -0.0002580400000000 ] - [ 0.0002143000000000, -0.0003321500000000, -0.0004283900000000 ] - [ -0.0002291400000000, -0.0000494200000000, -0.0003596000000000 ] - [ -0.0001275300000000, 0.0009098500000000, -0.0002420800000000 ] - [ 0.0000387400000000, 0.0004889100000000, 0.0004328900000000 ] - [ 0.0002381100000000, 0.0007258300000000, 0.0002158600000000 ] - [ 0.0004389400000000, 0.0010477700000000, 0.0014881200000000 ] - [ 0.0011816400000000, 0.0009837200000000, -0.0008198500000000 ] - [ -0.0006979900000000, -0.0017361500000000, -0.0004324800000000 ] - [ -0.0008483400000000, -0.0003336600000000, -0.0003685600000000 ] - [ -0.0008595400000000, 0.0007122300000000, -0.0002367400000000 ] - [ -0.0007591400000000, 0.0009601600000000, -0.0004064400000000 ] - [ 0.0010103500000000, -0.0000720200000000, -0.0002351100000000 ] - [ 0.0007087300000000, 0.0012379100000000, 0.0003880700000000 ] - [ 0.0009976000000000, -0.0000911500000000, -0.0003737200000000 ] - [ -0.0003594000000000, 0.0000679700000000, 0.0000816900000000 ] - [ -0.0004552500000000, -0.0011018100000000, 0.0003302100000000 ] - [ -0.0003451400000000, -0.0000342300000000, 0.0001922500000000 ] - [ -0.0001844900000000, 0.0003177300000000, 0.0001238000000000 ] - [ -0.0004262800000000, 0.0005729900000000, 0.0002748000000000 ] - [ 0.0003977200000000, -0.0001277000000000, 0.0000101800000000 ] - [ 0.0003280200000000, 0.0007625000000000, -0.0003103300000000 ] - [ 0.0004766200000000, -0.0007032400000000, -0.0004142100000000 ] - [ -0.0000280000000000, 0.0006894300000000, 0.0000690300000000 ] - [ -0.0011590900000000, 0.0012501300000000, -0.0016466600000000 ] - [ 0.0005413000000000, 0.0013270400000000, 0.0007747000000000 ] - [ -0.0000039500000000, -0.0025555500000000, 0.0015673900000000 ] - [ 0.0000370000000000, 0.0009748000000000, -0.0001198700000000 ] - [ 0.0008356500000000, 0.0018391200000000, 0.0023601400000000 ] - [ -0.0017308500000000, 0.0022460200000000, -0.0016062200000000 ]- atom: 49 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0035467700000000, -0.0049180400000000, 0.0014682700000000 ] - [ 0.0000798200000000, -0.0011671000000000, -0.0004949100000000 ] - [ 0.0000007800000000, -0.0018468900000000, 0.0004181400000000 ] - [ 0.0000277100000000, -0.0013869100000000, 0.0005626900000000 ] - [ 0.0001736900000000, 0.0015627000000000, 0.0007893000000000 ] - [ -0.0000655600000000, 0.0017343500000000, 0.0004216200000000 ] - [ -0.0001326400000000, 0.0012097100000000, -0.0007081200000000 ] - [ 0.0001116200000000, 0.0019204200000000, -0.0003839000000000 ] - [ 0.0000134300000000, -0.0016409700000000, -0.0005841900000000 ] - [ -0.0009387400000000, 0.0004984500000000, -0.0006888900000000 ] - [ 0.0000501000000000, -0.0001489200000000, 0.0005437400000000 ] - [ 0.0010773100000000, 0.0004982500000000, 0.0009500900000000 ] - [ 0.0004088500000000, -0.0001183900000000, 0.0009567200000000 ] - [ 0.0006831600000000, 0.0002541900000000, 0.0007563800000000 ] - [ -0.0003724600000000, -0.0009473400000000, -0.0013496100000000 ] - [ -0.0003770100000000, 0.0008849100000000, -0.0009982200000000 ] - [ -0.0016036000000000, -0.0000287700000000, 0.0010659700000000 ] - [ -0.0006875200000000, 0.0000785200000000, 0.0009544900000000 ] - [ 0.0006014900000000, -0.0004997000000000, -0.0008958200000000 ] - [ 0.0009662300000000, 0.0001488100000000, -0.0009672200000000 ] - [ 0.0009090000000000, 0.0002957200000000, -0.0006864300000000 ] - [ 0.0012018700000000, 0.0002453500000000, -0.0015109500000000 ] - [ -0.0009880600000000, -0.0001109500000000, 0.0009838600000000 ] - [ -0.0009937800000000, 0.0003256800000000, 0.0010104500000000 ] - [ 0.0023739000000000, -0.0027331600000000, -0.0002782600000000 ] - [ 0.0003105000000000, 0.0005220100000000, -0.0006889600000000 ] - [ -0.0032647700000000, -0.0031869100000000, 0.0006900100000000 ] - [ -0.0005225200000000, 0.0006782600000000, 0.0007074600000000 ] - [ -0.0000689100000000, -0.0004173800000000, 0.0004838500000000 ] - [ -0.0001438400000000, 0.0002317100000000, 0.0004644100000000 ] - [ 0.0001125500000000, -0.0000691200000000, -0.0012073900000000 ] - [ 0.0001931600000000, 0.0002083500000000, -0.0002213600000000 ] - [ -0.0012896900000000, -0.0034822200000000, 0.0015286900000000 ] - [ -0.0004586000000000, 0.0018247500000000, -0.0002268600000000 ] - [ 0.0001690100000000, 0.0003611500000000, 0.0002744600000000 ] - [ 0.0003354200000000, 0.0013031500000000, 0.0004462100000000 ] - [ 0.0007544500000000, -0.0014348800000000, 0.0009156200000000 ] - [ 0.0001575800000000, -0.0006916600000000, 0.0002439300000000 ] - [ -0.0004144200000000, -0.0013877600000000, -0.0001013100000000 ] - [ -0.0001225600000000, -0.0006002100000000, -0.0003764800000000 ] - [ 0.0005949400000000, -0.0011380000000000, 0.0008521800000000 ] - [ 0.0003503700000000, -0.0006633600000000, 0.0008527200000000 ] - [ -0.0007456600000000, -0.0014332700000000, -0.0012631900000000 ] - [ -0.0003950700000000, -0.0006582400000000, -0.0008018300000000 ] - [ -0.0002952000000000, 0.0004444200000000, -0.0007376000000000 ] - [ -0.0004927900000000, 0.0012831900000000, -0.0009566800000000 ] - [ 0.0013343100000000, 0.0017087100000000, 0.0016776300000000 ] - [ 0.0003582400000000, 0.0015638100000000, 0.0008375100000000 ] - [ -0.0032425600000000, 0.0197161200000000, -0.0037733700000000 ] - [ 0.0001221200000000, -0.0012169600000000, 0.0002685600000000 ] - [ 0.0001379500000000, -0.0006988100000000, -0.0003293700000000 ] - [ -0.0005199000000000, -0.0006976300000000, -0.0001596500000000 ] - [ -0.0000756300000000, 0.0010788200000000, -0.0002288000000000 ] - [ -0.0001774100000000, 0.0001213700000000, -0.0003460200000000 ] - [ 0.0002663500000000, 0.0005434700000000, 0.0001546100000000 ] - [ 0.0000670700000000, 0.0003045000000000, 0.0003722600000000 ] - [ 0.0011085700000000, -0.0025750900000000, -0.0007928400000000 ] - [ 0.0003663600000000, -0.0025402800000000, 0.0015147400000000 ] - [ -0.0008500200000000, 0.0001933200000000, -0.0002482400000000 ] - [ -0.0007038300000000, -0.0012081900000000, -0.0003142200000000 ] - [ -0.0006922700000000, 0.0008308400000000, -0.0004463100000000 ] - [ -0.0007924400000000, 0.0005819100000000, -0.0002765100000000 ] - [ 0.0005424400000000, 0.0016101400000000, 0.0009182600000000 ] - [ 0.0008431600000000, 0.0003043700000000, 0.0002942400000000 ] - [ -0.0003264300000000, -0.0007259400000000, -0.0000770100000000 ] - [ 0.0010301700000000, -0.0008870900000000, -0.0005316700000000 ] - [ -0.0002118000000000, 0.0002831100000000, 0.0001178700000000 ] - [ -0.0003211200000000, -0.0007832200000000, 0.0002570800000000 ] - [ -0.0004821500000000, 0.0005008000000000, 0.0003255300000000 ] - [ -0.0002406600000000, 0.0002445200000000, 0.0001747400000000 ] - [ 0.0002674500000000, 0.0009435100000000, -0.0004602100000000 ] - [ 0.0003386900000000, 0.0000561600000000, -0.0001388400000000 ] - [ -0.0004845700000000, 0.0007028600000000, 0.0004194300000000 ] - [ 0.0000289400000000, -0.0006884300000000, -0.0000699200000000 ] - [ 0.0011586700000000, -0.0012446600000000, 0.0016402200000000 ] - [ -0.0005391000000000, -0.0013264000000000, -0.0007731100000000 ] - [ 0.0000095300000000, 0.0025499200000000, -0.0015695300000000 ] - [ -0.0000386500000000, -0.0009736300000000, 0.0001207400000000 ] - [ -0.0008402500000000, -0.0018386000000000, -0.0023695100000000 ] - [ 0.0017284300000000, -0.0022372600000000, 0.0015986200000000 ]- atom: 49 displacement: [ -0.0030861799400282, 0.0000000000000000, 0.0095118606685426 ] forces: - [ 0.0013174600000000, -0.0028556100000000, 0.0003027400000000 ] - [ 0.0000515300000000, -0.0018394300000000, -0.0002637400000000 ] - [ 0.0005757900000000, -0.0013129300000000, 0.0008662800000000 ] - [ 0.0000125600000000, -0.0016435400000000, 0.0005263000000000 ] - [ -0.0001388800000000, 0.0016428000000000, 0.0002581900000000 ] - [ -0.0001048700000000, 0.0017131800000000, 0.0003543100000000 ] - [ 0.0000990100000000, 0.0014046700000000, -0.0011159400000000 ] - [ 0.0000374000000000, 0.0016329200000000, -0.0005371000000000 ] - [ 0.0001567800000000, -0.0008277100000000, -0.0000456400000000 ] - [ -0.0006472300000000, -0.0001195800000000, -0.0007645800000000 ] - [ 0.0003667600000000, 0.0000208300000000, 0.0008280800000000 ] - [ 0.0007855100000000, 0.0001003200000000, 0.0008697600000000 ] - [ 0.0010047200000000, -0.0001107500000000, 0.0005547600000000 ] - [ 0.0007188000000000, 0.0000460100000000, 0.0007044300000000 ] - [ -0.0023482000000000, -0.0003486500000000, 0.0010286800000000 ] - [ -0.0006203800000000, 0.0003191300000000, -0.0008788600000000 ] - [ -0.0011228500000000, -0.0000390900000000, 0.0010590700000000 ] - [ -0.0011610500000000, -0.0002271300000000, 0.0011250800000000 ] - [ -0.0003083600000000, -0.0005911900000000, -0.0005613900000000 ] - [ 0.0010753300000000, -0.0001435300000000, -0.0009773500000000 ] - [ 0.0009801700000000, -0.0000030600000000, -0.0011642500000000 ] - [ 0.0008475000000000, 0.0002585800000000, -0.0011551900000000 ] - [ -0.0010278200000000, 0.0001411800000000, 0.0009315100000000 ] - [ -0.0010103600000000, 0.0001268600000000, 0.0009783500000000 ] - [ -0.0022432100000000, 0.0016296600000000, 0.0004381400000000 ] - [ 0.0001866600000000, 0.0001036700000000, -0.0004173800000000 ] - [ -0.0008703500000000, 0.0000033200000000, 0.0016316400000000 ] - [ -0.0003883600000000, 0.0002194700000000, 0.0009359800000000 ] - [ 0.0002955300000000, 0.0000791800000000, -0.0004825300000000 ] - [ -0.0001223800000000, -0.0000460300000000, 0.0003910900000000 ] - [ 0.0001257100000000, 0.0000149400000000, -0.0010056200000000 ] - [ 0.0001077200000000, -0.0004503600000000, -0.0010984500000000 ] - [ -0.0009628500000000, -0.0012060900000000, 0.0011199800000000 ] - [ -0.0002669900000000, 0.0004928400000000, 0.0000311000000000 ] - [ 0.0009648000000000, 0.0013569200000000, 0.0006152800000000 ] - [ 0.0002443400000000, 0.0009211800000000, 0.0003702800000000 ] - [ -0.0001762900000000, -0.0009755500000000, 0.0001222000000000 ] - [ 0.0002413600000000, -0.0009494800000000, 0.0003227200000000 ] - [ -0.0002134500000000, -0.0015937000000000, -0.0012454300000000 ] - [ -0.0001875500000000, -0.0008804200000000, -0.0004679500000000 ] - [ 0.0005817900000000, -0.0005755000000000, 0.0004430600000000 ] - [ 0.0005051800000000, -0.0010072900000000, 0.0008354900000000 ] - [ -0.0005784100000000, -0.0009118900000000, -0.0010126100000000 ] - [ -0.0004845800000000, -0.0009929500000000, -0.0009124000000000 ] - [ -0.0000391000000000, 0.0005758000000000, -0.0007193900000000 ] - [ -0.0004163400000000, 0.0009692400000000, -0.0008488400000000 ] - [ -0.0001722900000000, 0.0002035700000000, 0.0008789400000000 ] - [ 0.0004133700000000, 0.0011220100000000, 0.0009334100000000 ] - [ 0.0062336700000000, 0.0023146800000000, -0.0100733100000000 ] - [ 0.0001309400000000, -0.0005006100000000, 0.0001077800000000 ] - [ -0.0003793200000000, -0.0002743500000000, -0.0005653200000000 ] - [ -0.0001887700000000, -0.0006390500000000, -0.0005039700000000 ] - [ -0.0001005600000000, 0.0004773000000000, 0.0001087800000000 ] - [ -0.0000668400000000, 0.0005569300000000, -0.0002018600000000 ] - [ -0.0000525600000000, 0.0003468300000000, 0.0011879900000000 ] - [ 0.0000811800000000, 0.0006169600000000, 0.0005838200000000 ] - [ 0.0009052000000000, 0.0004809700000000, 0.0001147600000000 ] - [ 0.0007907700000000, -0.0019347100000000, 0.0001376000000000 ] - [ -0.0007678600000000, -0.0008547500000000, -0.0010088800000000 ] - [ -0.0007400900000000, -0.0007843800000000, -0.0003940300000000 ] - [ -0.0008277800000000, 0.0006138800000000, -0.0000676900000000 ] - [ -0.0007463400000000, 0.0008584800000000, -0.0001870200000000 ] - [ 0.0002486400000000, 0.0002104100000000, 0.0023347900000000 ] - [ 0.0006824500000000, 0.0008430000000000, 0.0004487200000000 ] - [ 0.0001232500000000, -0.0007917600000000, -0.0005334900000000 ] - [ 0.0000735100000000, -0.0000973900000000, -0.0005762700000000 ] - [ -0.0004031700000000, -0.0003164800000000, -0.0002657600000000 ] - [ -0.0003038600000000, -0.0003925100000000, 0.0001578700000000 ] - [ -0.0003116600000000, 0.0004971600000000, 0.0004107100000000 ] - [ -0.0003471600000000, 0.0003663000000000, 0.0003664300000000 ] - [ 0.0007513000000000, 0.0005835700000000, 0.0007603200000000 ] - [ 0.0003265300000000, 0.0003690400000000, -0.0001335400000000 ] - [ -0.0018487100000000, 0.0000319900000000, 0.0012168200000000 ] - [ -0.0000630300000000, 0.0000267400000000, 0.0000083600000000 ] - [ 0.0004058400000000, -0.0004332700000000, 0.0004056800000000 ] - [ 0.0002771200000000, 0.0006900900000000, 0.0003157200000000 ] - [ -0.0031881400000000, 0.0010012200000000, 0.0019090400000000 ] - [ -0.0001133300000000, -0.0000096500000000, 0.0000540400000000 ] - [ 0.0023536900000000, 0.0017579300000000, -0.0005779300000000 ] - [ 0.0009814600000000, -0.0010613400000000, 0.0006776300000000 ]- atom: 49 displacement: [ 0.0030861799400282, 0.0000000000000000, -0.0095118606685426 ] forces: - [ -0.0012754100000000, -0.0004343100000000, -0.0012483900000000 ] - [ -0.0000118900000000, -0.0014493200000000, -0.0006745200000000 ] - [ -0.0006150700000000, -0.0019749800000000, 0.0000730500000000 ] - [ -0.0000526300000000, -0.0016458100000000, 0.0004111900000000 ] - [ 0.0000998100000000, 0.0016458600000000, 0.0006815900000000 ] - [ 0.0000647800000000, 0.0015763600000000, 0.0005838900000000 ] - [ -0.0000617400000000, 0.0018838800000000, 0.0001761100000000 ] - [ 0.0000023800000000, 0.0016561200000000, -0.0004011100000000 ] - [ -0.0016452900000000, 0.0007754200000000, -0.0013783300000000 ] - [ -0.0008024900000000, 0.0001092900000000, -0.0007582400000000 ] - [ 0.0010826200000000, -0.0000312100000000, 0.0006946300000000 ] - [ 0.0006631600000000, -0.0001122200000000, 0.0006523500000000 ] - [ 0.0004445800000000, 0.0001203200000000, 0.0009700100000000 ] - [ 0.0007306800000000, -0.0000355100000000, 0.0008190000000000 ] - [ 0.0009257900000000, 0.0002938900000000, -0.0026611900000000 ] - [ -0.0008283400000000, -0.0003065400000000, -0.0006457300000000 ] - [ -0.0008907100000000, -0.0002135200000000, 0.0009539100000000 ] - [ -0.0008558500000000, -0.0000248400000000, 0.0008882600000000 ] - [ 0.0024189000000000, 0.0003549400000000, -0.0014845500000000 ] - [ 0.0009422300000000, -0.0001084500000000, -0.0010363000000000 ] - [ 0.0010359300000000, 0.0002551100000000, -0.0008479100000000 ] - [ 0.0011672800000000, -0.0000059600000000, -0.0008559100000000 ] - [ -0.0009908800000000, 0.0001108900000000, 0.0010814200000000 ] - [ -0.0010074200000000, 0.0001253900000000, 0.0010347700000000 ] - [ 0.0024971200000000, -0.0014902500000000, -0.0014809300000000 ] - [ 0.0001351700000000, -0.0000050100000000, -0.0006362000000000 ] - [ 0.0005632700000000, 0.0001055300000000, -0.0005814500000000 ] - [ 0.0000659800000000, -0.0001203000000000, 0.0001188500000000 ] - [ -0.0006152400000000, -0.0001774700000000, 0.0015364800000000 ] - [ -0.0001994300000000, -0.0000529600000000, 0.0006630600000000 ] - [ 0.0001973600000000, -0.0001159200000000, -0.0000509100000000 ] - [ 0.0002146200000000, 0.0003535900000000, 0.0000455000000000 ] - [ 0.0004187700000000, 0.0032096000000000, -0.0018549500000000 ] - [ -0.0002683000000000, 0.0014513600000000, -0.0007514600000000 ] - [ -0.0004257300000000, 0.0005863200000000, 0.0001055000000000 ] - [ 0.0002911600000000, 0.0010213400000000, 0.0003480300000000 ] - [ 0.0007142200000000, -0.0009662100000000, 0.0005948200000000 ] - [ 0.0002943200000000, -0.0009931300000000, 0.0003948900000000 ] - [ -0.0003201600000000, -0.0003530600000000, 0.0005258000000000 ] - [ -0.0003479800000000, -0.0010614100000000, -0.0002497500000000 ] - [ 0.0003107900000000, -0.0013131700000000, 0.0013067200000000 ] - [ 0.0003889800000000, -0.0008812200000000, 0.0009156700000000 ] - [ -0.0003153200000000, -0.0009755800000000, -0.0007369600000000 ] - [ -0.0004101700000000, -0.0008967800000000, -0.0008394300000000 ] - [ -0.0008560000000000, 0.0013130600000000, -0.0010322000000000 ] - [ -0.0004783000000000, 0.0009197900000000, -0.0009025100000000 ] - [ 0.0010695200000000, 0.0016910400000000, 0.0008783600000000 ] - [ 0.0004809500000000, 0.0007650400000000, 0.0008186000000000 ] - [ -0.0059426600000000, -0.0033855500000000, 0.0107290600000000 ] - [ 0.0001739700000000, -0.0005302700000000, 0.0004801700000000 ] - [ 0.0000747200000000, -0.0007564600000000, -0.0000227200000000 ] - [ -0.0001153900000000, -0.0003917100000000, -0.0000848500000000 ] - [ -0.0002060300000000, 0.0005543300000000, -0.0006971300000000 ] - [ -0.0002383700000000, 0.0004734600000000, -0.0003858800000000 ] - [ 0.0003578700000000, 0.0006816900000000, -0.0005990200000000 ] - [ 0.0002237000000000, 0.0004153800000000, 0.0000046700000000 ] - [ 0.0006481700000000, -0.0020220400000000, 0.0005632900000000 ] - [ 0.0007632400000000, 0.0003901600000000, 0.0005404300000000 ] - [ -0.0007789800000000, -0.0006877500000000, 0.0003279400000000 ] - [ -0.0008114100000000, -0.0007579600000000, -0.0002885500000000 ] - [ -0.0007254800000000, 0.0009276200000000, -0.0006155800000000 ] - [ -0.0008056600000000, 0.0006842100000000, -0.0004957400000000 ] - [ 0.0013085600000000, 0.0013391100000000, -0.0016675500000000 ] - [ 0.0008692800000000, 0.0006984400000000, 0.0002344500000000 ] - [ 0.0005427000000000, -0.0000250200000000, 0.0000851500000000 ] - [ 0.0005932900000000, -0.0007211700000000, 0.0001293800000000 ] - [ -0.0002654800000000, -0.0005021800000000, 0.0007155700000000 ] - [ -0.0003629300000000, -0.0004254200000000, 0.0002913300000000 ] - [ -0.0003547300000000, 0.0003201900000000, 0.0000385000000000 ] - [ -0.0003191500000000, 0.0004518400000000, 0.0000829200000000 ] - [ -0.0000800200000000, 0.0002364000000000, -0.0012051900000000 ] - [ 0.0003401500000000, 0.0004490700000000, -0.0003159400000000 ] - [ 0.0018513000000000, -0.0000306100000000, -0.0012140100000000 ] - [ 0.0000636500000000, -0.0000267800000000, -0.0000084200000000 ] - [ -0.0004096400000000, 0.0004385100000000, -0.0004162700000000 ] - [ -0.0002777300000000, -0.0006936100000000, -0.0003187600000000 ] - [ 0.0031667000000000, -0.0009878100000000, -0.0019113600000000 ] - [ 0.0001133700000000, 0.0000093600000000, -0.0000548200000000 ] - [ -0.0023657500000000, -0.0017641700000000, 0.0005885500000000 ] - [ -0.0009773100000000, 0.0010597400000000, -0.0006731300000000 ]- atom: 57 displacement: [ 0.0099998002003458, 0.0000000000000000, 0.0000632135520573 ] forces: - [ 0.0000843200000000, -0.0015130300000000, -0.0004726100000000 ] - [ 0.0023744100000000, 0.0003087600000000, -0.0013141700000000 ] - [ -0.0003947000000000, -0.0016868400000000, 0.0003411300000000 ] - [ -0.0001696700000000, -0.0017277500000000, 0.0004191800000000 ] - [ -0.0007462600000000, 0.0019036000000000, -0.0002076800000000 ] - [ -0.0000748000000000, 0.0016081400000000, 0.0004373800000000 ] - [ 0.0001412700000000, 0.0017785500000000, -0.0003735700000000 ] - [ 0.0001197000000000, 0.0015544700000000, -0.0004951500000000 ] - [ -0.0002234500000000, -0.0005702000000000, -0.0006508100000000 ] - [ -0.0001324400000000, -0.0007513200000000, -0.0011747700000000 ] - [ 0.0006590500000000, -0.0001892100000000, 0.0003982000000000 ] - [ 0.0006920000000000, -0.0000167800000000, 0.0007184900000000 ] - [ -0.0000986700000000, 0.0000201800000000, 0.0010891800000000 ] - [ 0.0006023900000000, 0.0000839000000000, 0.0007907900000000 ] - [ -0.0006474000000000, 0.0000221300000000, -0.0007279900000000 ] - [ -0.0002084200000000, 0.0001053900000000, -0.0007228900000000 ] - [ -0.0011983800000000, -0.0001248900000000, 0.0010497800000000 ] - [ -0.0024232600000000, -0.0001941000000000, 0.0013094400000000 ] - [ 0.0008532500000000, 0.0000155800000000, -0.0007540300000000 ] - [ 0.0009206100000000, -0.0002603400000000, -0.0008100900000000 ] - [ 0.0024622900000000, 0.0003782600000000, 0.0003182600000000 ] - [ 0.0011846300000000, 0.0001018200000000, -0.0010523200000000 ] - [ -0.0011043100000000, 0.0001909200000000, 0.0008641100000000 ] - [ -0.0010790400000000, 0.0000745400000000, 0.0009317900000000 ] - [ 0.0029616500000000, 0.0024096400000000, 0.0015118600000000 ] - [ 0.0001831700000000, 0.0001862700000000, -0.0005814700000000 ] - [ -0.0000582900000000, -0.0000722900000000, 0.0003785600000000 ] - [ 0.0022625800000000, -0.0019133800000000, 0.0016597500000000 ] - [ -0.0002562500000000, -0.0001719500000000, 0.0006688100000000 ] - [ -0.0002532500000000, 0.0000281200000000, 0.0006505500000000 ] - [ 0.0001029400000000, 0.0000295800000000, -0.0002137400000000 ] - [ 0.0001497200000000, -0.0000555900000000, -0.0004704600000000 ] - [ 0.0009665900000000, 0.0004783500000000, -0.0002419200000000 ] - [ -0.0001614400000000, 0.0008889200000000, -0.0003160500000000 ] - [ -0.0001330400000000, 0.0005620300000000, 0.0003014900000000 ] - [ -0.0001424000000000, 0.0013287800000000, 0.0003992100000000 ] - [ 0.0002207200000000, -0.0009774200000000, 0.0003048200000000 ] - [ -0.0000248700000000, -0.0007519500000000, -0.0001215400000000 ] - [ 0.0006577100000000, -0.0007370800000000, -0.0007010300000000 ] - [ -0.0002002100000000, -0.0008186100000000, -0.0002392500000000 ] - [ 0.0004923000000000, -0.0007372500000000, 0.0008588000000000 ] - [ 0.0004826000000000, -0.0010445700000000, 0.0009333800000000 ] - [ -0.0005276700000000, -0.0007529700000000, -0.0009024400000000 ] - [ -0.0010102300000000, -0.0014424500000000, -0.0013377000000000 ] - [ -0.0005920500000000, 0.0010111800000000, -0.0009179500000000 ] - [ -0.0006750500000000, 0.0008658600000000, -0.0008616800000000 ] - [ 0.0040826100000000, -0.0015927500000000, 0.0005740600000000 ] - [ 0.0004612800000000, 0.0007252800000000, 0.0008217300000000 ] - [ -0.0007018900000000, -0.0008411000000000, 0.0001512100000000 ] - [ -0.0007375300000000, -0.0001171300000000, 0.0000198200000000 ] - [ 0.0019146000000000, -0.0005910700000000, 0.0003762000000000 ] - [ -0.0000295800000000, -0.0004432000000000, -0.0002170600000000 ] - [ 0.0001471700000000, 0.0004321500000000, -0.0002482600000000 ] - [ 0.0000300200000000, 0.0005317500000000, -0.0002023000000000 ] - [ 0.0000449100000000, 0.0005822600000000, 0.0001615400000000 ] - [ -0.0003910000000000, 0.0002850900000000, -0.0004275700000000 ] - [ -0.0186190700000000, -0.0020332400000000, -0.0040835900000000 ] - [ 0.0005919900000000, -0.0007100100000000, 0.0003696200000000 ] - [ -0.0004623800000000, -0.0005598300000000, 0.0000233300000000 ] - [ -0.0004607300000000, -0.0009993500000000, -0.0001695500000000 ] - [ -0.0006054700000000, 0.0008400400000000, -0.0003698900000000 ] - [ -0.0001090600000000, 0.0007116500000000, -0.0003202000000000 ] - [ 0.0006591800000000, 0.0007776900000000, 0.0000064600000000 ] - [ 0.0006493900000000, 0.0007609500000000, 0.0002355800000000 ] - [ 0.0010954500000000, -0.0005130700000000, -0.0013493400000000 ] - [ 0.0003101500000000, -0.0003835100000000, -0.0002523200000000 ] - [ 0.0002558900000000, -0.0007979700000000, 0.0001783200000000 ] - [ 0.0001900400000000, -0.0000205000000000, 0.0001457700000000 ] - [ -0.0002779600000000, 0.0004007000000000, 0.0002616400000000 ] - [ -0.0000724300000000, 0.0004980400000000, 0.0006930800000000 ] - [ -0.0000295600000000, -0.0003193000000000, 0.0004851400000000 ] - [ 0.0000918500000000, 0.0006700800000000, -0.0001534500000000 ] - [ 0.0003389200000000, -0.0002243900000000, 0.0000162600000000 ] - [ 0.0002043600000000, 0.0001882200000000, -0.0000522600000000 ] - [ 0.0000471900000000, -0.0000221100000000, 0.0000846400000000 ] - [ 0.0051150900000000, 0.0011268300000000, 0.0029681700000000 ] - [ 0.0011925000000000, 0.0019873400000000, -0.0016636900000000 ] - [ 0.0003896600000000, -0.0007032500000000, -0.0002262200000000 ] - [ -0.0001173800000000, 0.0000843600000000, 0.0000841500000000 ] - [ -0.0012365800000000, 0.0008443500000000, 0.0014052700000000 ]- atom: 57 displacement: [ -0.0099998002003458, 0.0000000000000000, -0.0000632135520573 ] forces: - [ -0.0000441000000000, -0.0017750700000000, -0.0004655400000000 ] - [ -0.0022215800000000, -0.0035025600000000, 0.0003568800000000 ] - [ 0.0003555200000000, -0.0015998700000000, 0.0005991000000000 ] - [ 0.0001294600000000, -0.0015615900000000, 0.0005186800000000 ] - [ 0.0007055100000000, 0.0013860600000000, 0.0011430000000000 ] - [ 0.0000350600000000, 0.0016805300000000, 0.0005008400000000 ] - [ -0.0001006400000000, 0.0015106800000000, -0.0005640900000000 ] - [ -0.0000790700000000, 0.0017344200000000, -0.0004423600000000 ] - [ -0.0012260500000000, 0.0005584400000000, -0.0008728200000000 ] - [ -0.0013217000000000, 0.0007552700000000, -0.0003445000000000 ] - [ 0.0007881700000000, 0.0001776500000000, 0.0011255500000000 ] - [ 0.0007573500000000, 0.0000060600000000, 0.0008046000000000 ] - [ 0.0015476000000000, -0.0000051800000000, 0.0004318500000000 ] - [ 0.0008467700000000, -0.0000741900000000, 0.0007318600000000 ] - [ -0.0008021100000000, -0.0000113600000000, -0.0007953900000000 ] - [ -0.0012396700000000, -0.0000937200000000, -0.0008004700000000 ] - [ -0.0008196700000000, -0.0001270900000000, 0.0009638200000000 ] - [ 0.0004010100000000, -0.0000592800000000, 0.0007049800000000 ] - [ 0.0011648200000000, -0.0002669600000000, -0.0012579400000000 ] - [ 0.0010971600000000, 0.0000077200000000, -0.0012026000000000 ] - [ -0.0004199700000000, -0.0001182200000000, -0.0022890700000000 ] - [ 0.0008341400000000, 0.0001505200000000, -0.0009614800000000 ] - [ -0.0009135000000000, 0.0000615100000000, 0.0011489200000000 ] - [ -0.0009388300000000, 0.0001774500000000, 0.0010813100000000 ] - [ -0.0027194500000000, -0.0024234100000000, -0.0026108600000000 ] - [ 0.0001378500000000, -0.0000862200000000, -0.0004742600000000 ] - [ -0.0002637300000000, 0.0001708700000000, 0.0006750200000000 ] - [ -0.0026116100000000, 0.0020550200000000, -0.0006695200000000 ] - [ -0.0000672700000000, 0.0000721900000000, 0.0003853200000000 ] - [ -0.0000709100000000, -0.0001280500000000, 0.0004046500000000 ] - [ 0.0002180200000000, -0.0001279600000000, -0.0008414400000000 ] - [ 0.0001722400000000, -0.0000428000000000, -0.0005834300000000 ] - [ -0.0015021800000000, 0.0014635000000000, -0.0004798400000000 ] - [ -0.0003737400000000, 0.0010536400000000, -0.0004020900000000 ] - [ 0.0006676500000000, 0.0013802600000000, 0.0004172500000000 ] - [ 0.0006760700000000, 0.0006070400000000, 0.0003169500000000 ] - [ 0.0003144200000000, -0.0009646700000000, 0.0004128300000000 ] - [ 0.0005592500000000, -0.0011900800000000, 0.0008374400000000 ] - [ -0.0012012800000000, -0.0012219800000000, 0.0000008300000000 ] - [ -0.0003343300000000, -0.0011198900000000, -0.0004768900000000 ] - [ 0.0004028000000000, -0.0011513300000000, 0.0008933300000000 ] - [ 0.0004121300000000, -0.0008445200000000, 0.0008183800000000 ] - [ -0.0003668400000000, -0.0011351200000000, -0.0008492400000000 ] - [ 0.0001149800000000, -0.0004488000000000, -0.0004162200000000 ] - [ -0.0003026600000000, 0.0008785300000000, -0.0008334800000000 ] - [ -0.0002195400000000, 0.0010215100000000, -0.0008885300000000 ] - [ -0.0030041500000000, 0.0033671500000000, 0.0011874300000000 ] - [ 0.0004338000000000, 0.0011634800000000, 0.0009300500000000 ] - [ 0.0010032400000000, -0.0001855000000000, 0.0004375300000000 ] - [ 0.0010378600000000, -0.0009176100000000, 0.0005699100000000 ] - [ -0.0022326400000000, -0.0004401300000000, -0.0009722900000000 ] - [ -0.0002743100000000, -0.0005877100000000, -0.0003706700000000 ] - [ -0.0004508400000000, 0.0005979200000000, -0.0003385900000000 ] - [ -0.0003338000000000, 0.0004989000000000, -0.0003849800000000 ] - [ 0.0002594200000000, 0.0004481900000000, 0.0004259400000000 ] - [ 0.0006972900000000, 0.0007453800000000, 0.0010131800000000 ] - [ 0.0199258800000000, 0.0005713300000000, 0.0047942300000000 ] - [ 0.0009586800000000, -0.0008327600000000, 0.0003132800000000 ] - [ -0.0010881400000000, -0.0009828800000000, -0.0007056400000000 ] - [ -0.0010889800000000, -0.0005431200000000, -0.0005132900000000 ] - [ -0.0009452300000000, 0.0007022200000000, -0.0003125700000000 ] - [ -0.0014417300000000, 0.0008316400000000, -0.0003601000000000 ] - [ 0.0008912700000000, 0.0007655500000000, 0.0006755800000000 ] - [ 0.0009015400000000, 0.0007812200000000, 0.0004464300000000 ] - [ -0.0004240900000000, -0.0003050400000000, 0.0008912300000000 ] - [ 0.0003560100000000, -0.0004343100000000, -0.0001972100000000 ] - [ -0.0009212200000000, -0.0000214100000000, 0.0002708900000000 ] - [ -0.0008557300000000, -0.0007961400000000, 0.0003031300000000 ] - [ -0.0003883000000000, 0.0004169200000000, 0.0001877800000000 ] - [ -0.0005936700000000, 0.0003201900000000, -0.0002430700000000 ] - [ 0.0006929500000000, 0.0011356800000000, -0.0009324200000000 ] - [ 0.0005728900000000, 0.0001484300000000, -0.0002958300000000 ] - [ -0.0003393900000000, 0.0002227600000000, -0.0000182000000000 ] - [ -0.0002044900000000, -0.0001871000000000, 0.0000509600000000 ] - [ -0.0000478700000000, 0.0000213900000000, -0.0000844200000000 ] - [ -0.0050698200000000, -0.0011135900000000, -0.0029348100000000 ] - [ -0.0011862300000000, -0.0019911600000000, 0.0016693600000000 ] - [ -0.0003756800000000, 0.0007008000000000, 0.0002288200000000 ] - [ 0.0001175700000000, -0.0000845500000000, -0.0000837200000000 ] - [ 0.0012403500000000, -0.0008450700000000, -0.0013991800000000 ]- atom: 57 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0002348500000000, -0.0020640300000000, -0.0002913200000000 ] - [ 0.0011321300000000, 0.0012627300000000, -0.0017237100000000 ] - [ -0.0000237100000000, -0.0015167300000000, 0.0004379000000000 ] - [ -0.0000377200000000, -0.0017916300000000, 0.0004594100000000 ] - [ 0.0000282900000000, 0.0019354900000000, 0.0006922600000000 ] - [ 0.0000060100000000, 0.0014307200000000, 0.0005086000000000 ] - [ 0.0000689100000000, 0.0015410100000000, -0.0003924300000000 ] - [ -0.0000608900000000, 0.0016472300000000, -0.0005748600000000 ] - [ -0.0006608900000000, -0.0008973300000000, -0.0005285600000000 ] - [ -0.0005211900000000, 0.0032399200000000, 0.0009027300000000 ] - [ 0.0008088400000000, 0.0005662300000000, 0.0007427800000000 ] - [ 0.0006537000000000, -0.0002825900000000, 0.0007940500000000 ] - [ -0.0000253100000000, 0.0004331100000000, 0.0009714700000000 ] - [ 0.0008289900000000, -0.0002189500000000, 0.0007262200000000 ] - [ -0.0007959400000000, -0.0003328800000000, -0.0008442300000000 ] - [ -0.0007815900000000, 0.0004124900000000, -0.0004830300000000 ] - [ -0.0010269900000000, -0.0003256200000000, 0.0010191000000000 ] - [ -0.0011406200000000, 0.0003967800000000, 0.0009619000000000 ] - [ 0.0012357200000000, -0.0001153600000000, -0.0011601100000000 ] - [ 0.0008304600000000, -0.0002279000000000, -0.0008678700000000 ] - [ 0.0012318000000000, 0.0010060100000000, -0.0002786800000000 ] - [ 0.0010131600000000, -0.0001139500000000, -0.0009760700000000 ] - [ -0.0009895400000000, 0.0001387200000000, 0.0010377100000000 ] - [ -0.0009901200000000, 0.0000863200000000, 0.0009850400000000 ] - [ 0.0026910100000000, 0.0032718800000000, 0.0014664500000000 ] - [ 0.0003160400000000, -0.0005753900000000, -0.0001161900000000 ] - [ -0.0001798100000000, -0.0003894900000000, 0.0003101500000000 ] - [ -0.0021427400000000, 0.0028383000000000, -0.0008312300000000 ] - [ -0.0003793700000000, -0.0002967600000000, 0.0007550500000000 ] - [ 0.0002961000000000, 0.0000031300000000, -0.0000474800000000 ] - [ 0.0000798800000000, 0.0002965000000000, -0.0005823700000000 ] - [ 0.0001873100000000, -0.0002947900000000, -0.0005816100000000 ] - [ -0.0008639100000000, 0.0024752800000000, -0.0006584400000000 ] - [ -0.0001552800000000, 0.0005212900000000, -0.0001862600000000 ] - [ -0.0001264500000000, 0.0004753800000000, 0.0002845400000000 ] - [ 0.0009314000000000, 0.0011785200000000, 0.0005984500000000 ] - [ 0.0002730000000000, -0.0011535800000000, 0.0003545600000000 ] - [ 0.0003961700000000, -0.0008788500000000, 0.0006392900000000 ] - [ -0.0001438700000000, 0.0000127500000000, -0.0010799300000000 ] - [ -0.0004595300000000, -0.0018358400000000, -0.0007660200000000 ] - [ 0.0004964700000000, -0.0006937900000000, 0.0009001100000000 ] - [ 0.0004462400000000, -0.0011660800000000, 0.0008939100000000 ] - [ -0.0004447300000000, -0.0011783900000000, -0.0008653400000000 ] - [ -0.0006701400000000, -0.0009415600000000, -0.0011401600000000 ] - [ -0.0004451700000000, 0.0007848500000000, -0.0008794800000000 ] - [ -0.0004509200000000, 0.0010664600000000, -0.0008539300000000 ] - [ -0.0009075100000000, 0.0040497100000000, 0.0013556500000000 ] - [ 0.0002940800000000, 0.0004669600000000, 0.0007793200000000 ] - [ -0.0004127100000000, 0.0012894600000000, 0.0014197300000000 ] - [ 0.0005567700000000, 0.0012540800000000, -0.0008038100000000 ] - [ -0.0001164100000000, -0.0014802100000000, -0.0001946700000000 ] - [ -0.0002043600000000, -0.0000778500000000, -0.0002969700000000 ] - [ -0.0000250200000000, 0.0004565800000000, -0.0004175800000000 ] - [ -0.0002499400000000, 0.0007042000000000, -0.0002338300000000 ] - [ 0.0001276500000000, 0.0009822000000000, 0.0002101400000000 ] - [ 0.0000018700000000, -0.0003279100000000, 0.0008379600000000 ] - [ -0.0004649800000000, -0.0192315500000000, 0.0002610500000000 ] - [ 0.0008375000000000, -0.0001735200000000, 0.0003459700000000 ] - [ -0.0005505800000000, -0.0006004800000000, 0.0000637800000000 ] - [ -0.0009859700000000, -0.0006014500000000, -0.0005739200000000 ] - [ -0.0007067200000000, 0.0010993000000000, -0.0003744200000000 ] - [ -0.0008364300000000, 0.0002798500000000, -0.0003267400000000 ] - [ 0.0007711800000000, 0.0008097000000000, 0.0001112600000000 ] - [ 0.0007854100000000, 0.0009305700000000, 0.0004785200000000 ] - [ 0.0003594700000000, -0.0010461300000000, -0.0003152100000000 ] - [ 0.0003276700000000, -0.0001549400000000, -0.0001862000000000 ] - [ -0.0003423300000000, -0.0002564600000000, 0.0002765300000000 ] - [ -0.0002504400000000, -0.0002397300000000, 0.0001937100000000 ] - [ -0.0003285100000000, 0.0006054100000000, 0.0002349700000000 ] - [ -0.0003436900000000, 0.0001806800000000, 0.0002536500000000 ] - [ -0.0003129000000000, 0.0006782400000000, -0.0010617000000000 ] - [ 0.0006214700000000, 0.0007308800000000, -0.0000017800000000 ] - [ -0.0001794200000000, -0.0000646400000000, 0.0000644300000000 ] - [ 0.0001584000000000, 0.0001662200000000, -0.0000265500000000 ] - [ -0.0000105200000000, 0.0007657000000000, -0.0001024200000000 ] - [ 0.0010478900000000, -0.0033899300000000, 0.0005289600000000 ] - [ 0.0021067600000000, 0.0018904300000000, -0.0014533500000000 ] - [ -0.0022801000000000, 0.0021137200000000, 0.0002460100000000 ] - [ -0.0000551100000000, 0.0008331500000000, 0.0001504600000000 ] - [ 0.0008974900000000, -0.0023718500000000, -0.0011753100000000 ]- atom: 57 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0001960000000000, -0.0012245300000000, -0.0006475800000000 ] - [ -0.0010180500000000, -0.0045026500000000, 0.0007723400000000 ] - [ -0.0000161800000000, -0.0017730100000000, 0.0005005200000000 ] - [ -0.0000024400000000, -0.0014972400000000, 0.0004787000000000 ] - [ -0.0000662400000000, 0.0013528000000000, 0.0002475600000000 ] - [ -0.0000464900000000, 0.0018586200000000, 0.0004293300000000 ] - [ -0.0000289300000000, 0.0017472900000000, -0.0005462200000000 ] - [ 0.0001007400000000, 0.0016429900000000, -0.0003633000000000 ] - [ -0.0007842400000000, 0.0008889200000000, -0.0009971200000000 ] - [ -0.0009922800000000, -0.0030651500000000, -0.0023373900000000 ] - [ 0.0006395400000000, -0.0005762400000000, 0.0007807700000000 ] - [ 0.0007961600000000, 0.0002727500000000, 0.0007294900000000 ] - [ 0.0014758700000000, -0.0004247900000000, 0.0005508300000000 ] - [ 0.0006205300000000, 0.0002286800000000, 0.0007963900000000 ] - [ -0.0006536600000000, 0.0003429600000000, -0.0006778700000000 ] - [ -0.0006668100000000, -0.0004000700000000, -0.0010397900000000 ] - [ -0.0009918200000000, 0.0000733700000000, 0.0009947000000000 ] - [ -0.0008777800000000, -0.0006483400000000, 0.0010517900000000 ] - [ 0.0007816500000000, -0.0001377100000000, -0.0008528700000000 ] - [ 0.0011861500000000, -0.0000236200000000, -0.0011451100000000 ] - [ 0.0007879500000000, -0.0007571400000000, -0.0017390200000000 ] - [ 0.0010049000000000, 0.0003659100000000, -0.0010380200000000 ] - [ -0.0010283900000000, 0.0001128600000000, 0.0009753000000000 ] - [ -0.0010280800000000, 0.0001664000000000, 0.0010281600000000 ] - [ -0.0024936400000000, -0.0032812700000000, -0.0025735400000000 ] - [ 0.0000073300000000, 0.0006725300000000, -0.0009374300000000 ] - [ -0.0001410700000000, 0.0004884600000000, 0.0007446900000000 ] - [ 0.0017775700000000, -0.0027145600000000, 0.0018292300000000 ] - [ 0.0000572500000000, 0.0001963700000000, 0.0002986900000000 ] - [ -0.0006163400000000, -0.0001018900000000, 0.0010994700000000 ] - [ 0.0002418600000000, -0.0003944200000000, -0.0004728000000000 ] - [ 0.0001349700000000, 0.0001963000000000, -0.0004724200000000 ] - [ 0.0003283800000000, -0.0005354100000000, -0.0000726300000000 ] - [ -0.0003796100000000, 0.0014201800000000, -0.0005302200000000 ] - [ 0.0006620300000000, 0.0014662500000000, 0.0004340000000000 ] - [ -0.0003926700000000, 0.0007657700000000, 0.0001208400000000 ] - [ 0.0002627200000000, -0.0007900400000000, 0.0003634400000000 ] - [ 0.0001391000000000, -0.0010630700000000, 0.0000774300000000 ] - [ -0.0004127600000000, -0.0019785300000000, 0.0004001800000000 ] - [ -0.0000753700000000, -0.0001054700000000, 0.0000483500000000 ] - [ 0.0003985100000000, -0.0011964000000000, 0.0008516400000000 ] - [ 0.0004481200000000, -0.0007227200000000, 0.0008573500000000 ] - [ -0.0004507300000000, -0.0007122700000000, -0.0008868200000000 ] - [ -0.0002237800000000, -0.0009461000000000, -0.0006118300000000 ] - [ -0.0004494300000000, 0.0011036600000000, -0.0008718700000000 ] - [ -0.0004440100000000, 0.0008238300000000, -0.0008974500000000 ] - [ 0.0018651700000000, -0.0021826100000000, 0.0004006500000000 ] - [ 0.0006000800000000, 0.0014224900000000, 0.0009725000000000 ] - [ 0.0007219200000000, -0.0023335700000000, -0.0008435200000000 ] - [ -0.0002473200000000, -0.0022699600000000, 0.0013795500000000 ] - [ -0.0001844800000000, 0.0004492100000000, -0.0003924400000000 ] - [ -0.0001013400000000, -0.0009524900000000, -0.0002913800000000 ] - [ -0.0002800800000000, 0.0005751800000000, -0.0001704100000000 ] - [ -0.0000555900000000, 0.0003258400000000, -0.0003539700000000 ] - [ 0.0001774100000000, 0.0000485600000000, 0.0003783900000000 ] - [ 0.0003042700000000, 0.0013542700000000, -0.0002505500000000 ] - [ 0.0021381600000000, 0.0175910100000000, 0.0004325000000000 ] - [ 0.0007147900000000, -0.0013688000000000, 0.0003367800000000 ] - [ -0.0010019600000000, -0.0009412000000000, -0.0007463500000000 ] - [ -0.0005659500000000, -0.0009422000000000, -0.0001096400000000 ] - [ -0.0008452700000000, 0.0004435500000000, -0.0003080700000000 ] - [ -0.0007162200000000, 0.0012614800000000, -0.0003554900000000 ] - [ 0.0007804100000000, 0.0007343000000000, 0.0005715400000000 ] - [ 0.0007668300000000, 0.0006114700000000, 0.0002042900000000 ] - [ 0.0003035600000000, 0.0002274900000000, -0.0001319000000000 ] - [ 0.0003394400000000, -0.0006626900000000, -0.0002633500000000 ] - [ -0.0003249900000000, -0.0005596300000000, 0.0001727600000000 ] - [ -0.0004169300000000, -0.0005793800000000, 0.0002555900000000 ] - [ -0.0003382000000000, 0.0002127800000000, 0.0002145300000000 ] - [ -0.0003233600000000, 0.0006363500000000, 0.0001942300000000 ] - [ 0.0009826600000000, 0.0001411300000000, 0.0006166500000000 ] - [ 0.0000466500000000, 0.0000873700000000, -0.0004458600000000 ] - [ 0.0001792000000000, 0.0000666300000000, -0.0000645300000000 ] - [ -0.0001574400000000, -0.0001677700000000, 0.0000261000000000 ] - [ 0.0000116800000000, -0.0007653200000000, 0.0001037300000000 ] - [ -0.0010633500000000, 0.0033812900000000, -0.0005281100000000 ] - [ -0.0021163100000000, -0.0018888300000000, 0.0014593600000000 ] - [ 0.0022732300000000, -0.0021043500000000, -0.0002417400000000 ] - [ 0.0000537000000000, -0.0008324200000000, -0.0001519100000000 ] - [ -0.0008949200000000, 0.0023665900000000, 0.0011801500000000 ]- atom: 57 displacement: [ -0.0030861799400282, 0.0000000000000000, 0.0095118606685426 ] forces: - [ 0.0000520700000000, -0.0017311800000000, -0.0003403000000000 ] - [ -0.0008048200000000, -0.0030030600000000, 0.0011041200000000 ] - [ -0.0000029400000000, -0.0017141500000000, 0.0004398000000000 ] - [ 0.0000048900000000, -0.0015705600000000, 0.0005058700000000 ] - [ -0.0004049600000000, 0.0018819500000000, 0.0003872800000000 ] - [ -0.0000306000000000, 0.0016553500000000, 0.0004603500000000 ] - [ -0.0000355000000000, 0.0016126000000000, -0.0006920900000000 ] - [ -0.0000747400000000, 0.0014599600000000, -0.0008164200000000 ] - [ -0.0008627100000000, 0.0004637800000000, -0.0004531400000000 ] - [ -0.0007118300000000, 0.0013487200000000, 0.0005212900000000 ] - [ 0.0001024400000000, -0.0003723900000000, 0.0004896700000000 ] - [ 0.0007458800000000, 0.0000522200000000, 0.0007595500000000 ] - [ 0.0011962200000000, 0.0000234900000000, 0.0008932900000000 ] - [ 0.0007205300000000, 0.0000263400000000, 0.0007775700000000 ] - [ -0.0007447100000000, -0.0000980800000000, -0.0008770300000000 ] - [ -0.0003402700000000, 0.0005910300000000, -0.0014738600000000 ] - [ -0.0009630700000000, -0.0001254100000000, 0.0010322100000000 ] - [ -0.0005076000000000, -0.0001453900000000, 0.0010303600000000 ] - [ 0.0013615000000000, -0.0002531900000000, -0.0012160800000000 ] - [ 0.0012079100000000, -0.0000421500000000, -0.0011395500000000 ] - [ 0.0008900300000000, 0.0005336300000000, 0.0028757600000000 ] - [ 0.0008932100000000, 0.0001371100000000, -0.0009623700000000 ] - [ -0.0011184000000000, 0.0000986600000000, 0.0009128000000000 ] - [ -0.0011152300000000, 0.0001437800000000, 0.0009534900000000 ] - [ 0.0002722500000000, 0.0002206700000000, 0.0007418500000000 ] - [ 0.0001337200000000, -0.0001169100000000, -0.0000422900000000 ] - [ -0.0002288300000000, -0.0000111200000000, 0.0005916900000000 ] - [ 0.0011792700000000, -0.0015159300000000, 0.0025427100000000 ] - [ 0.0001709500000000, 0.0003091300000000, 0.0001487400000000 ] - [ 0.0001230500000000, -0.0000967500000000, 0.0001669100000000 ] - [ 0.0003456000000000, -0.0001739700000000, -0.0015481000000000 ] - [ 0.0001914800000000, -0.0000503300000000, -0.0006526800000000 ] - [ -0.0012642300000000, 0.0016728600000000, -0.0002365600000000 ] - [ -0.0003168900000000, 0.0010843800000000, -0.0003923100000000 ] - [ 0.0002326400000000, 0.0009132400000000, 0.0004576600000000 ] - [ 0.0005898000000000, 0.0010306600000000, 0.0007151300000000 ] - [ 0.0002807300000000, -0.0009884700000000, 0.0002845400000000 ] - [ 0.0000903600000000, -0.0008072800000000, -0.0000458600000000 ] - [ -0.0002525100000000, -0.0009887600000000, 0.0023388200000000 ] - [ -0.0003150700000000, -0.0012838900000000, -0.0005463900000000 ] - [ 0.0004476500000000, -0.0008455200000000, 0.0004850500000000 ] - [ 0.0004375500000000, -0.0009227600000000, 0.0007957300000000 ] - [ -0.0004644500000000, -0.0009136800000000, -0.0008405300000000 ] - [ -0.0006646300000000, -0.0011755500000000, -0.0007249200000000 ] - [ -0.0003988600000000, 0.0008628600000000, -0.0008799100000000 ] - [ -0.0004544200000000, 0.0010556100000000, -0.0009641000000000 ] - [ -0.0006238400000000, 0.0018889800000000, 0.0018689600000000 ] - [ 0.0004382600000000, 0.0010095900000000, 0.0009570900000000 ] - [ 0.0001993600000000, 0.0006720200000000, 0.0000461900000000 ] - [ 0.0001456000000000, -0.0017506900000000, 0.0000883300000000 ] - [ 0.0000371400000000, -0.0004042200000000, -0.0009024600000000 ] - [ -0.0001911400000000, -0.0005117400000000, -0.0003707300000000 ] - [ -0.0001727700000000, 0.0006403900000000, -0.0000102000000000 ] - [ -0.0001908000000000, 0.0004484300000000, -0.0001617900000000 ] - [ 0.0001800500000000, 0.0004494900000000, 0.0004400400000000 ] - [ -0.0004564300000000, 0.0011398000000000, 0.0022779200000000 ] - [ 0.0025836500000000, -0.0004617800000000, -0.0129479300000000 ] - [ 0.0008599200000000, -0.0007859300000000, 0.0002097100000000 ] - [ -0.0007084000000000, -0.0006152200000000, -0.0004427800000000 ] - [ -0.0005251300000000, -0.0010869700000000, -0.0003839800000000 ] - [ -0.0008556300000000, 0.0007181900000000, -0.0003354300000000 ] - [ -0.0009646100000000, 0.0008038300000000, -0.0001480600000000 ] - [ 0.0004883400000000, 0.0009876900000000, 0.0011770500000000 ] - [ 0.0007128200000000, 0.0006443200000000, 0.0005858300000000 ] - [ -0.0008505700000000, -0.0003974500000000, 0.0001844100000000 ] - [ 0.0003237800000000, -0.0004175000000000, -0.0002336300000000 ] - [ -0.0004576800000000, -0.0003476900000000, 0.0001267900000000 ] - [ -0.0005051900000000, -0.0005047400000000, 0.0001391300000000 ] - [ -0.0003201200000000, 0.0004083900000000, 0.0002724000000000 ] - [ -0.0000512700000000, 0.0004547700000000, 0.0005858700000000 ] - [ 0.0009972100000000, -0.0001615400000000, 0.0000875700000000 ] - [ 0.0004969400000000, 0.0005511000000000, -0.0001670300000000 ] - [ -0.0001129600000000, 0.0000163500000000, 0.0004525500000000 ] - [ 0.0000203400000000, -0.0000176000000000, 0.0003465900000000 ] - [ 0.0000121800000000, -0.0000260400000000, -0.0001755600000000 ] - [ 0.0012825900000000, 0.0001781000000000, -0.0027908700000000 ] - [ -0.0016278800000000, -0.0017610800000000, -0.0017943900000000 ] - [ -0.0012273700000000, 0.0009492100000000, -0.0000741300000000 ] - [ 0.0000745600000000, 0.0000022400000000, 0.0001190200000000 ] - [ 0.0013965700000000, -0.0009442100000000, 0.0034057600000000 ]- atom: 57 displacement: [ 0.0030861799400282, 0.0000000000000000, -0.0095118606685426 ] forces: - [ -0.0000123500000000, -0.0015578200000000, -0.0005980700000000 ] - [ 0.0008675200000000, -0.0002687800000000, -0.0020358600000000 ] - [ -0.0000375800000000, -0.0015746800000000, 0.0004974700000000 ] - [ -0.0000450300000000, -0.0017186000000000, 0.0004315300000000 ] - [ 0.0003653600000000, 0.0014074200000000, 0.0005523500000000 ] - [ -0.0000091000000000, 0.0016335300000000, 0.0004780600000000 ] - [ 0.0000752200000000, 0.0016769100000000, -0.0002458400000000 ] - [ 0.0001130400000000, 0.0018276900000000, -0.0001225900000000 ] - [ -0.0005876700000000, -0.0004733400000000, -0.0010678200000000 ] - [ -0.0007531400000000, -0.0013109700000000, -0.0020364800000000 ] - [ 0.0013508900000000, 0.0003624700000000, 0.0010334100000000 ] - [ 0.0007039000000000, -0.0000625600000000, 0.0007634300000000 ] - [ 0.0002551200000000, -0.0000127400000000, 0.0006318200000000 ] - [ 0.0007289800000000, -0.0000161300000000, 0.0007457900000000 ] - [ -0.0007043800000000, 0.0001095800000000, -0.0006466300000000 ] - [ -0.0011077900000000, -0.0005843900000000, -0.0000472300000000 ] - [ -0.0010546600000000, -0.0001267800000000, 0.0009813900000000 ] - [ -0.0015075100000000, -0.0001069600000000, 0.0009825600000000 ] - [ 0.0006548700000000, 0.0000017900000000, -0.0007976400000000 ] - [ 0.0008092500000000, -0.0002101800000000, -0.0008747400000000 ] - [ 0.0011876100000000, -0.0002627200000000, -0.0047914000000000 ] - [ 0.0011245400000000, 0.0001152600000000, -0.0010510400000000 ] - [ -0.0008991000000000, 0.0001538700000000, 0.0011003100000000 ] - [ -0.0009026800000000, 0.0001083800000000, 0.0010597100000000 ] - [ 0.0000594200000000, -0.0001118400000000, -0.0017828000000000 ] - [ 0.0001883500000000, 0.0002164100000000, -0.0010129800000000 ] - [ -0.0000927600000000, 0.0001096000000000, 0.0004617300000000 ] - [ -0.0015477000000000, 0.0016544200000000, -0.0015364500000000 ] - [ -0.0004923500000000, -0.0004067300000000, 0.0009049400000000 ] - [ -0.0004456500000000, -0.0000045400000000, 0.0008902200000000 ] - [ -0.0000220800000000, 0.0000759700000000, 0.0004955300000000 ] - [ 0.0001307900000000, -0.0000481400000000, -0.0004013900000000 ] - [ 0.0007555500000000, 0.0002273200000000, -0.0005871300000000 ] - [ -0.0002185500000000, 0.0008582100000000, -0.0003260600000000 ] - [ 0.0003017000000000, 0.0010275200000000, 0.0002608300000000 ] - [ -0.0000545400000000, 0.0009113800000000, 0.0000033500000000 ] - [ 0.0002551000000000, -0.0009536900000000, 0.0004331000000000 ] - [ 0.0004457900000000, -0.0011353400000000, 0.0007621800000000 ] - [ -0.0003313200000000, -0.0010271600000000, -0.0029398200000000 ] - [ -0.0002202100000000, -0.0006560100000000, -0.0001701900000000 ] - [ 0.0004454200000000, -0.0010424500000000, 0.0012658100000000 ] - [ 0.0004568600000000, -0.0009665700000000, 0.0009557100000000 ] - [ -0.0004301100000000, -0.0009753400000000, -0.0009107600000000 ] - [ -0.0002301700000000, -0.0007141100000000, -0.0010259900000000 ] - [ -0.0004960400000000, 0.0010266900000000, -0.0008719200000000 ] - [ -0.0004407500000000, 0.0008335000000000, -0.0007878000000000 ] - [ 0.0015232100000000, 0.0000009500000000, -0.0001090000000000 ] - [ 0.0004565900000000, 0.0008801800000000, 0.0007948500000000 ] - [ 0.0001039100000000, -0.0017044100000000, 0.0005470500000000 ] - [ 0.0001581100000000, 0.0007212400000000, 0.0005041900000000 ] - [ -0.0003373200000000, -0.0006264200000000, 0.0003164400000000 ] - [ -0.0001134900000000, -0.0005190200000000, -0.0002169600000000 ] - [ -0.0001329900000000, 0.0003896400000000, -0.0005783400000000 ] - [ -0.0001141200000000, 0.0005823800000000, -0.0004263700000000 ] - [ 0.0001249800000000, 0.0005803000000000, 0.0001472900000000 ] - [ 0.0007575600000000, -0.0001015600000000, -0.0016744800000000 ] - [ -0.0010347900000000, -0.0011041600000000, 0.0135452400000000 ] - [ 0.0006915900000000, -0.0007568300000000, 0.0004731100000000 ] - [ -0.0008428600000000, -0.0009271200000000, -0.0002380700000000 ] - [ -0.0010261100000000, -0.0004556500000000, -0.0002981500000000 ] - [ -0.0006962100000000, 0.0008239300000000, -0.0003476700000000 ] - [ -0.0005887800000000, 0.0007393500000000, -0.0005357600000000 ] - [ 0.0010640900000000, 0.0005527800000000, -0.0004953900000000 ] - [ 0.0008391100000000, 0.0008994000000000, 0.0000961900000000 ] - [ 0.0015268100000000, -0.0004200500000000, -0.0006339000000000 ] - [ 0.0003427900000000, -0.0004003600000000, -0.0002154000000000 ] - [ -0.0002097800000000, -0.0004693900000000, 0.0003229400000000 ] - [ -0.0001621400000000, -0.0003143200000000, 0.0003102900000000 ] - [ -0.0003463200000000, 0.0004092700000000, 0.0001767600000000 ] - [ -0.0006154200000000, 0.0003632600000000, -0.0001372500000000 ] - [ -0.0003276400000000, 0.0009778900000000, -0.0005383000000000 ] - [ 0.0001693600000000, 0.0002669100000000, -0.0002830000000000 ] - [ 0.0001142800000000, -0.0000175900000000, -0.0004518000000000 ] - [ -0.0000192700000000, 0.0000183700000000, -0.0003453400000000 ] - [ -0.0000125600000000, 0.0000255800000000, 0.0001750000000000 ] - [ -0.0012921000000000, -0.0001826200000000, 0.0027751000000000 ] - [ 0.0016242900000000, 0.0017558600000000, 0.0017787700000000 ] - [ 0.0012333400000000, -0.0009509500000000, 0.0000731800000000 ] - [ -0.0000754300000000, -0.0000027900000000, -0.0001181200000000 ] - [ -0.0014147400000000, 0.0009565900000000, -0.0034156900000000 ]- atom: 65 displacement: [ 0.0099998002003458, 0.0000000000000000, 0.0000632135520573 ] forces: - [ 0.0001423900000000, -0.0017211700000000, -0.0004043800000000 ] - [ 0.0018878500000000, -0.0031606000000000, -0.0009669600000000 ] - [ 0.0013873200000000, -0.0010183100000000, 0.0013221200000000 ] - [ -0.0000777200000000, -0.0020745900000000, 0.0003055800000000 ] - [ 0.0000420200000000, 0.0018551500000000, 0.0003210300000000 ] - [ -0.0000251100000000, 0.0016349400000000, 0.0004942900000000 ] - [ 0.0001721600000000, 0.0017057200000000, -0.0004522900000000 ] - [ 0.0005182300000000, 0.0016461500000000, -0.0000475700000000 ] - [ -0.0007231100000000, -0.0000975900000000, -0.0007266000000000 ] - [ -0.0009000100000000, 0.0001962300000000, -0.0006831600000000 ] - [ -0.0002554500000000, -0.0003147900000000, 0.0007177800000000 ] - [ 0.0006083500000000, -0.0000386000000000, 0.0007689600000000 ] - [ 0.0004768100000000, 0.0001030600000000, 0.0006195300000000 ] - [ 0.0006557100000000, 0.0000325200000000, 0.0007087700000000 ] - [ -0.0007360600000000, -0.0001180400000000, -0.0007928800000000 ] - [ -0.0014945400000000, 0.0006329100000000, -0.0014010600000000 ] - [ -0.0009342100000000, -0.0001126400000000, 0.0009402100000000 ] - [ 0.0015309100000000, -0.0000005200000000, 0.0012602800000000 ] - [ 0.0024753100000000, 0.0001451600000000, -0.0013741600000000 ] - [ 0.0018540200000000, -0.0001252400000000, -0.0012291100000000 ] - [ 0.0008226000000000, 0.0001237300000000, -0.0004595500000000 ] - [ 0.0010373400000000, 0.0001274000000000, -0.0009629800000000 ] - [ -0.0014606700000000, 0.0002799500000000, 0.0014827600000000 ] - [ -0.0013976400000000, -0.0000877300000000, 0.0014599900000000 ] - [ -0.0001855700000000, -0.0001185900000000, -0.0003347100000000 ] - [ 0.0000269300000000, 0.0000989100000000, -0.0005109800000000 ] - [ -0.0002648500000000, 0.0000056300000000, 0.0004904700000000 ] - [ -0.0008780600000000, 0.0003945900000000, 0.0008723100000000 ] - [ -0.0002052000000000, -0.0000957500000000, 0.0004008900000000 ] - [ -0.0001906100000000, 0.0000731000000000, 0.0003001500000000 ] - [ -0.0000544200000000, -0.0002051200000000, -0.0012729100000000 ] - [ 0.0001152000000000, -0.0000163200000000, -0.0005275100000000 ] - [ 0.0003750100000000, 0.0020018000000000, -0.0009156100000000 ] - [ -0.0002694200000000, 0.0010553600000000, -0.0003655200000000 ] - [ 0.0001094400000000, 0.0009210700000000, 0.0002402200000000 ] - [ -0.0000546700000000, 0.0008053900000000, 0.0001481700000000 ] - [ 0.0001603700000000, -0.0009636700000000, 0.0003467200000000 ] - [ -0.0002387200000000, -0.0007850600000000, 0.0001470000000000 ] - [ -0.0002867800000000, -0.0010853400000000, -0.0003359200000000 ] - [ -0.0002135200000000, -0.0008750700000000, -0.0003190800000000 ] - [ 0.0014642000000000, -0.0010550300000000, 0.0002131800000000 ] - [ 0.0005521200000000, -0.0009274700000000, 0.0008898000000000 ] - [ -0.0004178900000000, -0.0009213200000000, -0.0008602600000000 ] - [ -0.0002214400000000, -0.0010705000000000, -0.0008883900000000 ] - [ -0.0003590300000000, 0.0013145900000000, -0.0008576400000000 ] - [ 0.0011383700000000, 0.0002533100000000, -0.0003887800000000 ] - [ 0.0014358300000000, 0.0012360300000000, 0.0012981100000000 ] - [ 0.0005401000000000, 0.0010024600000000, 0.0009067800000000 ] - [ 0.0001704200000000, 0.0001441000000000, 0.0000775200000000 ] - [ 0.0003206200000000, -0.0012066100000000, 0.0000737500000000 ] - [ 0.0009928400000000, -0.0003945200000000, 0.0000032100000000 ] - [ -0.0000216000000000, -0.0005031000000000, -0.0002208500000000 ] - [ 0.0001119300000000, 0.0006630800000000, -0.0001845100000000 ] - [ 0.0000140300000000, 0.0004232200000000, -0.0002538100000000 ] - [ 0.0000841900000000, 0.0005214300000000, 0.0002653000000000 ] - [ -0.0001872300000000, 0.0004485500000000, 0.0006271100000000 ] - [ 0.0015332000000000, -0.0007439500000000, -0.0006546900000000 ] - [ 0.0007530700000000, -0.0007766600000000, 0.0003239600000000 ] - [ -0.0002533200000000, -0.0008549500000000, -0.0003528400000000 ] - [ -0.0001879600000000, -0.0007620500000000, -0.0002816800000000 ] - [ -0.0007206500000000, 0.0007760100000000, -0.0003094200000000 ] - [ -0.0005149700000000, 0.0007612300000000, 0.0000415400000000 ] - [ 0.0004178300000000, 0.0014232900000000, 0.0009226100000000 ] - [ 0.0005357100000000, 0.0004829700000000, 0.0004358600000000 ] - [ -0.0089707500000000, -0.0002237000000000, 0.0016468200000000 ] - [ 0.0001761700000000, -0.0003935000000000, -0.0002032100000000 ] - [ -0.0005911000000000, -0.0007945000000000, 0.0006235500000000 ] - [ -0.0005905800000000, -0.0000745900000000, 0.0005940500000000 ] - [ -0.0002957200000000, 0.0003582100000000, 0.0001395800000000 ] - [ 0.0002424900000000, 0.0004952400000000, -0.0005521500000000 ] - [ 0.0002995900000000, 0.0004619700000000, -0.0005649300000000 ] - [ 0.0002609900000000, 0.0003924300000000, -0.0003991100000000 ] - [ -0.0012610400000000, -0.0023736300000000, -0.0013400000000000 ] - [ -0.0011393400000000, 0.0018428900000000, -0.0010295400000000 ] - [ -0.0001715900000000, -0.0000173300000000, -0.0000841400000000 ] - [ -0.0027203500000000, 0.0000638200000000, -0.0005718900000000 ] - [ 0.0003674800000000, 0.0001647800000000, -0.0000239500000000 ] - [ 0.0003129300000000, -0.0001408600000000, 0.0002257300000000 ] - [ 0.0002199800000000, 0.0000331800000000, 0.0000499200000000 ] - [ 0.0031288500000000, -0.0008525600000000, 0.0013991200000000 ]- atom: 65 displacement: [ -0.0099998002003458, 0.0000000000000000, -0.0000632135520573 ] forces: - [ -0.0001030400000000, -0.0015679000000000, -0.0005335600000000 ] - [ -0.0018506800000000, -0.0001102100000000, 0.0000539000000000 ] - [ -0.0013526200000000, -0.0023133400000000, -0.0003742000000000 ] - [ 0.0000383800000000, -0.0012153800000000, 0.0006319200000000 ] - [ -0.0000799000000000, 0.0014336200000000, 0.0006185400000000 ] - [ -0.0000140200000000, 0.0016534300000000, 0.0004443300000000 ] - [ -0.0001332100000000, 0.0015803200000000, -0.0004879300000000 ] - [ -0.0004768800000000, 0.0016451900000000, -0.0008904300000000 ] - [ -0.0007272800000000, 0.0000867600000000, -0.0007971200000000 ] - [ -0.0005505100000000, -0.0002072700000000, -0.0008406200000000 ] - [ 0.0017058800000000, 0.0003052400000000, 0.0008063200000000 ] - [ 0.0008413900000000, 0.0000273500000000, 0.0007544800000000 ] - [ 0.0009735400000000, -0.0000923500000000, 0.0009031500000000 ] - [ 0.0007940800000000, -0.0000220100000000, 0.0008143300000000 ] - [ -0.0007145500000000, 0.0001290800000000, -0.0007305200000000 ] - [ 0.0000366600000000, -0.0006229400000000, -0.0001219000000000 ] - [ -0.0010826000000000, -0.0001396300000000, 0.0010732800000000 ] - [ -0.0035123100000000, -0.0002419500000000, 0.0008043200000000 ] - [ -0.0004535900000000, -0.0003969200000000, -0.0006406800000000 ] - [ 0.0001643700000000, -0.0001248400000000, -0.0007856800000000 ] - [ 0.0011931700000000, 0.0001290700000000, -0.0015525500000000 ] - [ 0.0009799200000000, 0.0001247000000000, -0.0010506500000000 ] - [ -0.0005550300000000, -0.0000275500000000, 0.0005323700000000 ] - [ -0.0006194500000000, 0.0003394800000000, 0.0005541100000000 ] - [ 0.0005084400000000, 0.0002192700000000, -0.0007214900000000 ] - [ 0.0002951700000000, -0.0000000900000000, -0.0005438700000000 ] - [ -0.0000574600000000, 0.0000934500000000, 0.0005639200000000 ] - [ 0.0005586400000000, -0.0002977200000000, 0.0001809400000000 ] - [ -0.0001173600000000, -0.0000033000000000, 0.0006537400000000 ] - [ -0.0001318900000000, -0.0001727800000000, 0.0007550500000000 ] - [ 0.0003766400000000, 0.0001070400000000, 0.0002227700000000 ] - [ 0.0002070600000000, -0.0000827300000000, -0.0005270000000000 ] - [ -0.0010300000000000, -0.0001084600000000, 0.0001817100000000 ] - [ -0.0002667200000000, 0.0008863700000000, -0.0003527500000000 ] - [ 0.0004268000000000, 0.0010212900000000, 0.0004780000000000 ] - [ 0.0005907000000000, 0.0011360600000000, 0.0005693400000000 ] - [ 0.0003754700000000, -0.0009781700000000, 0.0003714500000000 ] - [ 0.0007752000000000, -0.0011574200000000, 0.0005720400000000 ] - [ -0.0002505500000000, -0.0008567700000000, -0.0003835900000000 ] - [ -0.0003227500000000, -0.0010674000000000, -0.0003994300000000 ] - [ -0.0005677100000000, -0.0008425200000000, 0.0015317500000000 ] - [ 0.0003421000000000, -0.0009608700000000, 0.0008612300000000 ] - [ -0.0004760500000000, -0.0009676900000000, -0.0008911200000000 ] - [ -0.0006716200000000, -0.0008179200000000, -0.0008623200000000 ] - [ -0.0005338600000000, 0.0005754600000000, -0.0008933100000000 ] - [ -0.0019708100000000, 0.0016836600000000, -0.0013703200000000 ] - [ -0.0005453000000000, 0.0006507400000000, 0.0004611500000000 ] - [ 0.0003543500000000, 0.0008867700000000, 0.0008450200000000 ] - [ 0.0001357300000000, -0.0011778100000000, 0.0005114400000000 ] - [ -0.0000152100000000, 0.0001788900000000, 0.0005161900000000 ] - [ -0.0012927200000000, -0.0006363200000000, -0.0005870600000000 ] - [ -0.0002832900000000, -0.0005274600000000, -0.0003669800000000 ] - [ -0.0004175800000000, 0.0003667800000000, -0.0004041700000000 ] - [ -0.0003189900000000, 0.0006078400000000, -0.0003344500000000 ] - [ 0.0002211000000000, 0.0005095800000000, 0.0003228800000000 ] - [ 0.0004949700000000, 0.0005816400000000, -0.0000386500000000 ] - [ 0.0000148200000000, -0.0007986500000000, 0.0013469100000000 ] - [ 0.0007986700000000, -0.0007655900000000, 0.0003589300000000 ] - [ -0.0012981300000000, -0.0006887500000000, -0.0003299200000000 ] - [ -0.0013638100000000, -0.0007789500000000, -0.0004011100000000 ] - [ -0.0008309800000000, 0.0007663300000000, -0.0003733000000000 ] - [ -0.0010375600000000, 0.0007812600000000, -0.0007256500000000 ] - [ 0.0011383000000000, 0.0001172500000000, -0.0002406700000000 ] - [ 0.0010168000000000, 0.0010603800000000, 0.0002466400000000 ] - [ 0.0096251200000000, -0.0005757200000000, -0.0021374300000000 ] - [ 0.0004899600000000, -0.0004238400000000, -0.0002462900000000 ] - [ -0.0000783600000000, -0.0000228800000000, -0.0001747300000000 ] - [ -0.0000780900000000, -0.0007445300000000, -0.0001447700000000 ] - [ -0.0003713200000000, 0.0004599200000000, 0.0003096100000000 ] - [ -0.0009090900000000, 0.0003230300000000, 0.0009963100000000 ] - [ 0.0003665900000000, 0.0003571800000000, 0.0001160700000000 ] - [ 0.0004053800000000, 0.0004251200000000, -0.0000504500000000 ] - [ 0.0012427000000000, 0.0023740700000000, 0.0013317300000000 ] - [ 0.0011330600000000, -0.0018391700000000, 0.0010261200000000 ] - [ 0.0001704100000000, 0.0000174700000000, 0.0000836800000000 ] - [ 0.0027150100000000, -0.0000662100000000, 0.0005591800000000 ] - [ -0.0003678900000000, -0.0001655500000000, 0.0000257600000000 ] - [ -0.0003120200000000, 0.0001417400000000, -0.0002255200000000 ] - [ -0.0002194600000000, -0.0000327500000000, -0.0000499000000000 ] - [ -0.0031442800000000, 0.0008574400000000, -0.0014085200000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000880600000000, -0.0020867900000000, -0.0002065500000000 ] - [ -0.0016085000000000, 0.0014496900000000, 0.0006326300000000 ] - [ -0.0000198400000000, -0.0010666800000000, 0.0003734000000000 ] - [ -0.0003467400000000, -0.0022855500000000, 0.0002187400000000 ] - [ 0.0001052200000000, 0.0019791800000000, 0.0005065500000000 ] - [ 0.0000077900000000, 0.0013851900000000, 0.0005262600000000 ] - [ -0.0000751200000000, 0.0011039100000000, -0.0011015400000000 ] - [ 0.0000212900000000, 0.0014139300000000, 0.0002133400000000 ] - [ -0.0007366900000000, -0.0000943200000000, -0.0007578700000000 ] - [ -0.0006225400000000, -0.0000051200000000, -0.0007779600000000 ] - [ 0.0006575600000000, 0.0002681100000000, 0.0006800200000000 ] - [ 0.0006354800000000, -0.0002743000000000, 0.0007865600000000 ] - [ 0.0006614900000000, 0.0001919300000000, 0.0008343500000000 ] - [ 0.0007517100000000, -0.0001634400000000, 0.0007257700000000 ] - [ -0.0010487300000000, -0.0004584000000000, -0.0007663500000000 ] - [ 0.0005410000000000, 0.0008498200000000, -0.0004775200000000 ] - [ -0.0010060800000000, -0.0003866100000000, 0.0010307100000000 ] - [ -0.0008863900000000, 0.0006615600000000, 0.0010147000000000 ] - [ 0.0020197300000000, 0.0015499500000000, -0.0015752300000000 ] - [ 0.0009036600000000, -0.0012412500000000, -0.0006751200000000 ] - [ 0.0011586100000000, 0.0006380200000000, -0.0012142200000000 ] - [ 0.0010083400000000, -0.0000986700000000, -0.0010197600000000 ] - [ -0.0006135900000000, -0.0000039200000000, 0.0006934300000000 ] - [ -0.0013520700000000, -0.0001066700000000, 0.0013310800000000 ] - [ 0.0001425800000000, 0.0001391600000000, -0.0004217900000000 ] - [ 0.0001754000000000, -0.0000932200000000, -0.0005596700000000 ] - [ -0.0001651900000000, -0.0001973800000000, 0.0005142900000000 ] - [ -0.0001036400000000, 0.0004616300000000, 0.0005485000000000 ] - [ -0.0002195000000000, -0.0000958300000000, 0.0004333000000000 ] - [ -0.0001367100000000, -0.0000655600000000, 0.0005847000000000 ] - [ 0.0001092500000000, 0.0003718000000000, -0.0005810200000000 ] - [ 0.0001853600000000, -0.0003056600000000, -0.0005831800000000 ] - [ -0.0003281000000000, 0.0025697600000000, -0.0007252500000000 ] - [ -0.0000745200000000, 0.0005447100000000, -0.0002304200000000 ] - [ 0.0003606100000000, 0.0008864400000000, 0.0004530100000000 ] - [ 0.0001360900000000, 0.0009945500000000, 0.0002577400000000 ] - [ 0.0003285600000000, -0.0011658300000000, 0.0003560000000000 ] - [ 0.0003656400000000, -0.0007996600000000, 0.0004283900000000 ] - [ -0.0003277100000000, -0.0008345600000000, -0.0004547600000000 ] - [ -0.0002746000000000, -0.0011500000000000, -0.0003536500000000 ] - [ 0.0002035600000000, 0.0002540400000000, 0.0016148600000000 ] - [ 0.0004888100000000, -0.0015354900000000, 0.0011118300000000 ] - [ -0.0004548500000000, -0.0012137100000000, -0.0008682300000000 ] - [ -0.0006253500000000, -0.0009238200000000, -0.0011882400000000 ] - [ 0.0000293800000000, 0.0000722000000000, -0.0007448200000000 ] - [ 0.0000041900000000, 0.0012487900000000, -0.0005614800000000 ] - [ 0.0007910100000000, 0.0028314000000000, 0.0012894800000000 ] - [ 0.0003919200000000, 0.0004160600000000, 0.0007071100000000 ] - [ 0.0007041600000000, -0.0001977000000000, 0.0000708700000000 ] - [ -0.0004772800000000, -0.0000378400000000, 0.0004189800000000 ] - [ -0.0001628300000000, -0.0012078100000000, -0.0003945600000000 ] - [ -0.0001448400000000, -0.0001407500000000, -0.0003086500000000 ] - [ -0.0002342500000000, 0.0004243100000000, -0.0002274400000000 ] - [ -0.0000668700000000, 0.0006792200000000, -0.0003112200000000 ] - [ 0.0002131700000000, 0.0008686500000000, 0.0003555100000000 ] - [ 0.0001133200000000, -0.0000212000000000, 0.0000996900000000 ] - [ 0.0006733500000000, -0.0014080700000000, 0.0003182300000000 ] - [ 0.0008008600000000, -0.0005173100000000, 0.0003406700000000 ] - [ -0.0011630600000000, -0.0006008400000000, -0.0003670300000000 ] - [ -0.0003874900000000, -0.0006200100000000, -0.0002794200000000 ] - [ -0.0007836500000000, 0.0009675400000000, -0.0003444200000000 ] - [ -0.0006878700000000, 0.0005430600000000, -0.0002649700000000 ] - [ 0.0014965700000000, 0.0010406800000000, 0.0011725400000000 ] - [ 0.0005154600000000, 0.0010927100000000, 0.0001069400000000 ] - [ 0.0005320900000000, -0.0100086900000000, -0.0053237300000000 ] - [ 0.0003478700000000, 0.0003514300000000, -0.0001730600000000 ] - [ -0.0006613900000000, 0.0002601300000000, -0.0006062800000000 ] - [ 0.0000496900000000, 0.0002623400000000, 0.0009391100000000 ] - [ -0.0003844000000000, 0.0008552900000000, 0.0003292200000000 ] - [ -0.0002459300000000, -0.0003297900000000, -0.0000410400000000 ] - [ 0.0002794500000000, 0.0003798400000000, -0.0000307900000000 ] - [ 0.0003506500000000, 0.0006725100000000, -0.0003578900000000 ] - [ -0.0024354400000000, 0.0023224700000000, 0.0024677100000000 ] - [ 0.0006660400000000, 0.0021951200000000, -0.0012376500000000 ] - [ -0.0000106400000000, 0.0008814300000000, -0.0000893300000000 ] - [ -0.0000032800000000, -0.0030805000000000, 0.0012772600000000 ] - [ 0.0000517100000000, -0.0000800900000000, -0.0000610500000000 ] - [ 0.0000009000000000, 0.0002891300000000, 0.0000304400000000 ] - [ 0.0001267400000000, 0.0008779600000000, -0.0000825700000000 ] - [ -0.0003186600000000, -0.0023425800000000, 0.0005518400000000 ]- atom: 65 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0000482800000000, -0.0012015500000000, -0.0007325000000000 ] - [ 0.0016088500000000, -0.0046943000000000, -0.0014987100000000 ] - [ 0.0000097200000000, -0.0022466700000000, 0.0005652700000000 ] - [ 0.0003052300000000, -0.0010032500000000, 0.0007186000000000 ] - [ -0.0001441200000000, 0.0013085100000000, 0.0004334000000000 ] - [ -0.0000474900000000, 0.0019036600000000, 0.0004117000000000 ] - [ 0.0001143400000000, 0.0021845100000000, 0.0001670000000000 ] - [ 0.0000176600000000, 0.0018761800000000, -0.0011476200000000 ] - [ -0.0007128400000000, 0.0000822300000000, -0.0007655700000000 ] - [ -0.0008277900000000, -0.0000046000000000, -0.0007452300000000 ] - [ 0.0007907400000000, -0.0002792500000000, 0.0008432900000000 ] - [ 0.0008142900000000, 0.0002633000000000, 0.0007369700000000 ] - [ 0.0007889300000000, -0.0001825600000000, 0.0006885900000000 ] - [ 0.0006974900000000, 0.0001748400000000, 0.0007972600000000 ] - [ -0.0003998200000000, 0.0004700300000000, -0.0007569700000000 ] - [ -0.0019939500000000, -0.0008302500000000, -0.0010481900000000 ] - [ -0.0010111400000000, 0.0001343700000000, 0.0009822300000000 ] - [ -0.0011353400000000, -0.0009141800000000, 0.0009995200000000 ] - [ -0.0000270100000000, -0.0019548300000000, -0.0004438500000000 ] - [ 0.0011093200000000, 0.0009798600000000, -0.0013334600000000 ] - [ 0.0008584900000000, -0.0003853900000000, -0.0007992100000000 ] - [ 0.0010089300000000, 0.0003509100000000, -0.0009938000000000 ] - [ -0.0014023000000000, 0.0002545600000000, 0.0013198200000000 ] - [ -0.0006655000000000, 0.0003597300000000, 0.0006821200000000 ] - [ 0.0001795100000000, -0.0000410200000000, -0.0006321600000000 ] - [ 0.0001468400000000, 0.0001925800000000, -0.0004947300000000 ] - [ -0.0001566500000000, 0.0002958500000000, 0.0005396100000000 ] - [ -0.0002188700000000, -0.0003617300000000, 0.0005058000000000 ] - [ -0.0001026700000000, -0.0000040800000000, 0.0006215400000000 ] - [ -0.0001851700000000, -0.0000328600000000, 0.0004696100000000 ] - [ 0.0002125600000000, -0.0004706500000000, -0.0004739000000000 ] - [ 0.0001372700000000, 0.0002068700000000, -0.0004707800000000 ] - [ -0.0002228100000000, -0.0006309800000000, 0.0000037700000000 ] - [ -0.0004604700000000, 0.0013968900000000, -0.0004876600000000 ] - [ 0.0001746800000000, 0.0010545700000000, 0.0002649000000000 ] - [ 0.0004000700000000, 0.0009485100000000, 0.0004605200000000 ] - [ 0.0002077700000000, -0.0007769000000000, 0.0003624000000000 ] - [ 0.0001701900000000, -0.0011416100000000, 0.0002897200000000 ] - [ -0.0002091600000000, -0.0011085000000000, -0.0002638600000000 ] - [ -0.0002610200000000, -0.0007915800000000, -0.0003642400000000 ] - [ 0.0006998700000000, -0.0021567300000000, 0.0001147100000000 ] - [ 0.0004047600000000, -0.0003540600000000, 0.0006409800000000 ] - [ -0.0004395400000000, -0.0006760200000000, -0.0008839300000000 ] - [ -0.0002687800000000, -0.0009629000000000, -0.0005624200000000 ] - [ -0.0009263800000000, 0.0018182300000000, -0.0010067500000000 ] - [ -0.0008543000000000, 0.0006785600000000, -0.0011970700000000 ] - [ 0.0000952300000000, -0.0009579200000000, 0.0004841100000000 ] - [ 0.0005028700000000, 0.0014729900000000, 0.0010438700000000 ] - [ -0.0004029300000000, -0.0008325200000000, 0.0005178100000000 ] - [ 0.0007784100000000, -0.0009928800000000, 0.0001706200000000 ] - [ -0.0001436300000000, 0.0001771900000000, -0.0001932000000000 ] - [ -0.0001592300000000, -0.0008899400000000, -0.0002787100000000 ] - [ -0.0000705100000000, 0.0006074200000000, -0.0003603000000000 ] - [ -0.0002377400000000, 0.0003505000000000, -0.0002767200000000 ] - [ 0.0000910900000000, 0.0001621800000000, 0.0002318100000000 ] - [ 0.0001914200000000, 0.0010501200000000, 0.0004900200000000 ] - [ 0.0008811400000000, -0.0001344100000000, 0.0003618300000000 ] - [ 0.0007500200000000, -0.0010250300000000, 0.0003422600000000 ] - [ -0.0003877700000000, -0.0009404600000000, -0.0003156100000000 ] - [ -0.0011631500000000, -0.0009231500000000, -0.0004031700000000 ] - [ -0.0007674400000000, 0.0005749600000000, -0.0003382000000000 ] - [ -0.0008644100000000, 0.0009987300000000, -0.0004186000000000 ] - [ 0.0000519500000000, 0.0005035500000000, -0.0004940900000000 ] - [ 0.0010341400000000, 0.0004492300000000, 0.0005739700000000 ] - [ 0.0001149100000000, 0.0093270700000000, 0.0048373500000000 ] - [ 0.0003182800000000, -0.0011680900000000, -0.0002759300000000 ] - [ -0.0000018700000000, -0.0010809200000000, 0.0010607100000000 ] - [ -0.0007127600000000, -0.0010786100000000, -0.0004837700000000 ] - [ -0.0002813300000000, -0.0000371900000000, 0.0001197600000000 ] - [ -0.0004214300000000, 0.0011454900000000, 0.0004912900000000 ] - [ 0.0003868800000000, 0.0004399200000000, -0.0004185600000000 ] - [ 0.0003159400000000, 0.0001446400000000, -0.0000923300000000 ] - [ 0.0024570400000000, -0.0023266600000000, -0.0024898400000000 ] - [ -0.0006532400000000, -0.0021924900000000, 0.0012304000000000 ] - [ 0.0000108600000000, -0.0008812400000000, 0.0000907100000000 ] - [ 0.0000094900000000, 0.0030774000000000, -0.0012880200000000 ] - [ -0.0000514800000000, 0.0000832600000000, 0.0000610800000000 ] - [ -0.0000006300000000, -0.0002914200000000, -0.0000303800000000 ] - [ -0.0001283800000000, -0.0008774700000000, 0.0000822600000000 ] - [ 0.0003221800000000, 0.0023373900000000, -0.0005491700000000 ]- atom: 65 displacement: [ -0.0030861799400282, 0.0000000000000000, 0.0095118606685426 ] forces: - [ 0.0000073600000000, -0.0015666900000000, -0.0004145600000000 ] - [ -0.0018699200000000, 0.0009122700000000, 0.0019892300000000 ] - [ 0.0000329800000000, -0.0017335000000000, 0.0012812100000000 ] - [ 0.0000077100000000, -0.0014698400000000, 0.0006397300000000 ] - [ -0.0002712700000000, 0.0018877300000000, -0.0003866900000000 ] - [ -0.0000170800000000, 0.0016066000000000, 0.0003985600000000 ] - [ -0.0001106100000000, 0.0010782200000000, -0.0007446200000000 ] - [ 0.0001764700000000, 0.0024167700000000, -0.0007994000000000 ] - [ -0.0006564800000000, 0.0000207900000000, -0.0008223900000000 ] - [ -0.0004570300000000, -0.0002146200000000, -0.0009224100000000 ] - [ 0.0010094600000000, 0.0001212700000000, 0.0007888500000000 ] - [ 0.0007713800000000, 0.0000039300000000, 0.0007721800000000 ] - [ 0.0004881700000000, 0.0002255400000000, 0.0007579400000000 ] - [ 0.0007019700000000, -0.0000557600000000, 0.0007346000000000 ] - [ -0.0008419300000000, -0.0000969700000000, -0.0007084700000000 ] - [ -0.0014683100000000, -0.0000461700000000, -0.0003704300000000 ] - [ -0.0010834600000000, -0.0001216500000000, 0.0010710300000000 ] - [ -0.0007052000000000, 0.0000121500000000, 0.0021330800000000 ] - [ 0.0003160200000000, -0.0004770400000000, 0.0000218600000000 ] - [ 0.0005747300000000, -0.0000384600000000, -0.0005181800000000 ] - [ 0.0018431500000000, 0.0001060100000000, -0.0021970700000000 ] - [ 0.0010981700000000, 0.0000943900000000, -0.0011316900000000 ] - [ -0.0002692700000000, -0.0001323500000000, 0.0006727000000000 ] - [ -0.0006545500000000, 0.0002518100000000, 0.0007402600000000 ] - [ 0.0002884000000000, 0.0001711700000000, -0.0004764800000000 ] - [ 0.0001939800000000, -0.0000558700000000, -0.0004364700000000 ] - [ -0.0001380300000000, 0.0000662400000000, 0.0006158900000000 ] - [ -0.0000545000000000, 0.0000330700000000, 0.0008542500000000 ] - [ -0.0002045800000000, -0.0000043900000000, 0.0003475200000000 ] - [ -0.0002021700000000, -0.0000361500000000, 0.0003318800000000 ] - [ -0.0000431600000000, -0.0000488500000000, -0.0005659600000000 ] - [ 0.0001458200000000, -0.0000831200000000, -0.0005825700000000 ] - [ -0.0005339000000000, 0.0006858400000000, 0.0005341000000000 ] - [ -0.0002689600000000, 0.0008925300000000, -0.0002675600000000 ] - [ 0.0002967300000000, 0.0010492100000000, 0.0004365000000000 ] - [ 0.0001306600000000, 0.0008300800000000, 0.0003906600000000 ] - [ 0.0003216600000000, -0.0010025900000000, 0.0003459800000000 ] - [ 0.0002177700000000, -0.0009266900000000, 0.0002340200000000 ] - [ -0.0002829600000000, -0.0009655600000000, -0.0006999000000000 ] - [ -0.0003091200000000, -0.0010698000000000, -0.0004771200000000 ] - [ 0.0000709900000000, -0.0013418100000000, 0.0043691000000000 ] - [ 0.0004309800000000, -0.0008758600000000, 0.0008971500000000 ] - [ -0.0004456600000000, -0.0008358300000000, -0.0009643400000000 ] - [ -0.0006763300000000, -0.0014327300000000, -0.0015797900000000 ] - [ -0.0004138000000000, 0.0007961900000000, -0.0007869400000000 ] - [ -0.0009205000000000, 0.0013147900000000, -0.0004489900000000 ] - [ 0.0001769600000000, 0.0006423900000000, 0.0008155900000000 ] - [ 0.0004152600000000, 0.0007104600000000, 0.0008209900000000 ] - [ 0.0000409200000000, -0.0008607200000000, 0.0000151800000000 ] - [ -0.0002114300000000, -0.0000091500000000, -0.0000936300000000 ] - [ -0.0001025700000000, -0.0006540600000000, -0.0007467000000000 ] - [ -0.0002021600000000, -0.0004882500000000, -0.0003864900000000 ] - [ -0.0001364200000000, 0.0003732900000000, -0.0001092600000000 ] - [ -0.0001364500000000, 0.0005916000000000, -0.0001420900000000 ] - [ 0.0002314900000000, 0.0005951200000000, 0.0004131800000000 ] - [ 0.0004227700000000, 0.0003126400000000, 0.0012285400000000 ] - [ -0.0005312900000000, -0.0008668800000000, 0.0007139200000000 ] - [ 0.0007564400000000, -0.0007326500000000, 0.0003290600000000 ] - [ -0.0010111400000000, -0.0007157000000000, -0.0004476600000000 ] - [ -0.0010004000000000, -0.0008234000000000, -0.0004722800000000 ] - [ -0.0007577500000000, 0.0007792800000000, -0.0002920000000000 ] - [ -0.0004126800000000, 0.0008026300000000, 0.0000464600000000 ] - [ 0.0015571700000000, 0.0013683100000000, 0.0006947800000000 ] - [ 0.0009165700000000, 0.0006484900000000, 0.0003927700000000 ] - [ 0.0050852000000000, -0.0053126700000000, -0.0140292300000000 ] - [ 0.0004028200000000, -0.0003645200000000, -0.0003533100000000 ] - [ 0.0001000900000000, -0.0009685600000000, -0.0000797800000000 ] - [ 0.0001280300000000, 0.0002822600000000, -0.0000703100000000 ] - [ -0.0004263200000000, 0.0005243100000000, 0.0003358500000000 ] - [ -0.0012499300000000, 0.0001302600000000, 0.0012266400000000 ] - [ 0.0000129900000000, 0.0002071700000000, 0.0007844600000000 ] - [ 0.0001872200000000, 0.0005412100000000, 0.0001341200000000 ] - [ -0.0010479300000000, 0.0034034300000000, -0.0008783000000000 ] - [ 0.0000158800000000, -0.0013723200000000, -0.0000859200000000 ] - [ 0.0000210700000000, 0.0000656100000000, 0.0001369600000000 ] - [ 0.0003656900000000, 0.0005603600000000, 0.0053026200000000 ] - [ 0.0001060700000000, -0.0002204300000000, 0.0001455200000000 ] - [ -0.0000769800000000, 0.0003191900000000, 0.0001976900000000 ] - [ 0.0000087500000000, 0.0001051400000000, -0.0000783500000000 ] - [ 0.0001262600000000, 0.0004818500000000, -0.0005252800000000 ]- atom: 65 displacement: [ 0.0030861799400282, 0.0000000000000000, -0.0095118606685426 ] forces: - [ 0.0000318600000000, -0.0017214400000000, -0.0005228300000000 ] - [ 0.0018403300000000, -0.0040867700000000, -0.0028031500000000 ] - [ -0.0000705900000000, -0.0015583000000000, -0.0003466700000000 ] - [ -0.0000463700000000, -0.0018177800000000, 0.0002987000000000 ] - [ 0.0002299400000000, 0.0014014200000000, 0.0013232200000000 ] - [ -0.0000221200000000, 0.0016817400000000, 0.0005396200000000 ] - [ 0.0001505300000000, 0.0022126700000000, -0.0001938700000000 ] - [ -0.0001389000000000, 0.0008640600000000, -0.0001401600000000 ] - [ -0.0007932000000000, -0.0000322300000000, -0.0007007900000000 ] - [ -0.0009918300000000, 0.0002021400000000, -0.0006009400000000 ] - [ 0.0004383800000000, -0.0001325700000000, 0.0007338300000000 ] - [ 0.0006787300000000, -0.0000151200000000, 0.0007512200000000 ] - [ 0.0009617700000000, -0.0002143500000000, 0.0007654200000000 ] - [ 0.0007476300000000, 0.0000671200000000, 0.0007887900000000 ] - [ -0.0006082700000000, 0.0001081700000000, -0.0008154700000000 ] - [ 0.0000146100000000, 0.0000589000000000, -0.0011572100000000 ] - [ -0.0009335500000000, -0.0001306000000000, 0.0009430400000000 ] - [ -0.0012790400000000, -0.0002549500000000, -0.0000719300000000 ] - [ 0.0017056100000000, 0.0002285600000000, -0.0020399800000000 ] - [ 0.0014426500000000, -0.0002112900000000, -0.0014965000000000 ] - [ 0.0001755200000000, 0.0001456500000000, 0.0001819500000000 ] - [ 0.0009187100000000, 0.0001580300000000, -0.0008817900000000 ] - [ -0.0017495000000000, 0.0003860500000000, 0.0013398100000000 ] - [ -0.0013623600000000, 0.0000005600000000, 0.0012712800000000 ] - [ 0.0000343400000000, -0.0000718600000000, -0.0005763600000000 ] - [ 0.0001282000000000, 0.0001546700000000, -0.0006170200000000 ] - [ -0.0001840800000000, 0.0000326200000000, 0.0004384600000000 ] - [ -0.0002684100000000, 0.0000669900000000, 0.0002023000000000 ] - [ -0.0001174900000000, -0.0000947200000000, 0.0007067400000000 ] - [ -0.0001195000000000, -0.0000633800000000, 0.0007218300000000 ] - [ 0.0003661600000000, -0.0000509300000000, -0.0004911000000000 ] - [ 0.0001766000000000, -0.0000158800000000, -0.0004722200000000 ] - [ -0.0000056700000000, 0.0012577300000000, -0.0012552100000000 ] - [ -0.0002675300000000, 0.0010494200000000, -0.0004509000000000 ] - [ 0.0002397200000000, 0.0008924100000000, 0.0002825000000000 ] - [ 0.0004054200000000, 0.0011114300000000, 0.0003283400000000 ] - [ 0.0002144500000000, -0.0009390600000000, 0.0003719100000000 ] - [ 0.0003168600000000, -0.0010145900000000, 0.0004830800000000 ] - [ -0.0002520900000000, -0.0009749800000000, -0.0000182800000000 ] - [ -0.0002269500000000, -0.0008721100000000, -0.0002415000000000 ] - [ 0.0008752100000000, -0.0006234500000000, -0.0028006500000000 ] - [ 0.0004631400000000, -0.0010134500000000, 0.0008533200000000 ] - [ -0.0004485100000000, -0.0010518000000000, -0.0007868400000000 ] - [ -0.0002191700000000, -0.0004578300000000, -0.0001724000000000 ] - [ -0.0004788400000000, 0.0010901500000000, -0.0009643300000000 ] - [ 0.0000375300000000, 0.0005861300000000, -0.0013045500000000 ] - [ 0.0006919100000000, 0.0012054400000000, 0.0010018400000000 ] - [ 0.0004788900000000, 0.0011780300000000, 0.0009309500000000 ] - [ 0.0002633900000000, -0.0001696700000000, 0.0005698700000000 ] - [ 0.0005160300000000, -0.0010214600000000, 0.0006794600000000 ] - [ -0.0002031800000000, -0.0003769000000000, 0.0001573300000000 ] - [ -0.0001025600000000, -0.0005424100000000, -0.0002015800000000 ] - [ -0.0001672000000000, 0.0006571600000000, -0.0004776300000000 ] - [ -0.0001677200000000, 0.0004389900000000, -0.0004450600000000 ] - [ 0.0000727800000000, 0.0004353400000000, 0.0001747500000000 ] - [ -0.0001226500000000, 0.0007197900000000, -0.0006442500000000 ] - [ 0.0020736500000000, -0.0006753500000000, -0.0000305200000000 ] - [ 0.0007945200000000, -0.0008097100000000, 0.0003534200000000 ] - [ -0.0005403100000000, -0.0008259500000000, -0.0002348900000000 ] - [ -0.0005510100000000, -0.0007194800000000, -0.0002105900000000 ] - [ -0.0007932000000000, 0.0007629200000000, -0.0003907300000000 ] - [ -0.0011373000000000, 0.0007398600000000, -0.0007287500000000 ] - [ -0.0000095200000000, 0.0001718400000000, -0.0000098800000000 ] - [ 0.0006335100000000, 0.0008934300000000, 0.0002910300000000 ] - [ -0.0044288300000000, 0.0044833400000000, 0.0134949100000000 ] - [ 0.0002634800000000, -0.0004531900000000, -0.0000964400000000 ] - [ -0.0007648800000000, 0.0001496700000000, 0.0005261500000000 ] - [ -0.0007933500000000, -0.0010998100000000, 0.0005174200000000 ] - [ -0.0002398400000000, 0.0002933500000000, 0.0001142100000000 ] - [ 0.0005911400000000, 0.0006905900000000, -0.0007794900000000 ] - [ 0.0006528200000000, 0.0006092900000000, -0.0012324800000000 ] - [ 0.0004790100000000, 0.0002777200000000, -0.0005840000000000 ] - [ 0.0010495800000000, -0.0034179700000000, 0.0008967200000000 ] - [ -0.0000136300000000, 0.0013717200000000, 0.0000948800000000 ] - [ -0.0000212100000000, -0.0000662000000000, -0.0001378000000000 ] - [ -0.0003567400000000, -0.0005490100000000, -0.0052667500000000 ] - [ -0.0001073000000000, 0.0002201400000000, -0.0001461900000000 ] - [ 0.0000762100000000, -0.0003186500000000, -0.0001978500000000 ] - [ -0.0000085100000000, -0.0001050500000000, 0.0000790000000000 ] - [ -0.0001179400000000, -0.0004850000000000, 0.0005302500000000 ]- atom: 73 displacement: [ 0.0099998002003458, 0.0000000000000000, 0.0000632135520573 ] forces: - [ 0.0008386600000000, -0.0027767100000000, 0.0009111800000000 ] - [ 0.0001484900000000, -0.0013473500000000, -0.0003838700000000 ] - [ 0.0092535100000000, 0.0069628000000000, 0.0112994400000000 ] - [ 0.0002167800000000, -0.0012613700000000, 0.0006436500000000 ] - [ 0.0007992100000000, 0.0005054600000000, 0.0018564500000000 ] - [ 0.0001095100000000, 0.0019413500000000, 0.0005560900000000 ] - [ 0.0093096200000000, 0.0100839200000000, 0.0101456800000000 ] - [ 0.0002570100000000, 0.0020293200000000, -0.0002941600000000 ] - [ -0.0012582300000000, 0.0001358800000000, -0.0010394200000000 ] - [ -0.0008621700000000, 0.0000821900000000, -0.0008512900000000 ] - [ -0.0015829600000000, -0.0017291100000000, 0.0007540600000000 ] - [ 0.0006146200000000, 0.0003986700000000, 0.0006970000000000 ] - [ 0.0001921000000000, 0.0001450500000000, 0.0004846500000000 ] - [ 0.0005872500000000, 0.0000922600000000, 0.0006719300000000 ] - [ -0.0030219400000000, -0.0017072900000000, -0.0007667300000000 ] - [ -0.0008360600000000, 0.0004074200000000, -0.0008254300000000 ] - [ -0.0003717400000000, 0.0000639400000000, 0.0007241300000000 ] - [ -0.0001447100000000, -0.0004280400000000, 0.0006817300000000 ] - [ 0.0311923200000000, -0.0003411500000000, -0.0196180900000000 ] - [ 0.0012280500000000, -0.0000898800000000, -0.0009750400000000 ] - [ 0.0016496400000000, 0.0003153400000000, -0.0012913500000000 ] - [ 0.0018757400000000, -0.0001753100000000, -0.0013326000000000 ] - [ 0.0303045400000000, -0.0001166500000000, -0.0185924700000000 ] - [ -0.0007884200000000, 0.0001620100000000, 0.0010372200000000 ] - [ -0.0006888900000000, 0.0000875700000000, -0.0011383400000000 ] - [ -0.0000039600000000, 0.0000930700000000, -0.0006260000000000 ] - [ -0.0011502300000000, 0.0002672600000000, 0.0004497600000000 ] - [ -0.0007159900000000, -0.0000449300000000, 0.0004611600000000 ] - [ -0.0010117300000000, -0.0000105400000000, -0.0000792600000000 ] - [ -0.0003267500000000, -0.0000062200000000, 0.0004290300000000 ] - [ -0.0008275700000000, 0.0001644500000000, -0.0006032500000000 ] - [ -0.0003945400000000, -0.0001423300000000, -0.0005921000000000 ] - [ -0.0022336800000000, 0.0025130800000000, -0.0010017000000000 ] - [ -0.0003068800000000, 0.0006011900000000, -0.0001547600000000 ] - [ -0.0002307600000000, 0.0008963000000000, -0.0004806700000000 ] - [ 0.0001214100000000, 0.0007444000000000, 0.0001938100000000 ] - [ -0.0017058100000000, 0.0005786500000000, -0.0002832300000000 ] - [ 0.0002282700000000, -0.0013430600000000, 0.0005634200000000 ] - [ -0.0007674400000000, -0.0010475900000000, -0.0011984700000000 ] - [ -0.0004126500000000, -0.0011987300000000, -0.0005243800000000 ] - [ 0.0069267400000000, -0.0069867400000000, 0.0046918800000000 ] - [ 0.0008843900000000, -0.0011560000000000, 0.0011194700000000 ] - [ 0.0002068200000000, 0.0003290900000000, 0.0004272700000000 ] - [ -0.0002496000000000, -0.0012203600000000, -0.0009299900000000 ] - [ 0.0059913500000000, -0.0051630100000000, 0.0029781800000000 ] - [ -0.0000102300000000, 0.0007343200000000, -0.0006321500000000 ] - [ 0.0011018400000000, 0.0022131100000000, 0.0021724700000000 ] - [ 0.0006443700000000, 0.0006689400000000, 0.0008215500000000 ] - [ 0.0028587800000000, -0.0000378400000000, -0.0007613000000000 ] - [ 0.0002801200000000, -0.0005433300000000, 0.0002687900000000 ] - [ 0.0009649600000000, 0.0006532000000000, 0.0005009100000000 ] - [ 0.0003323300000000, -0.0010595400000000, 0.0001567600000000 ] - [ 0.0025602300000000, 0.0009935700000000, -0.0013536700000000 ] - [ -0.0000245400000000, 0.0004873400000000, -0.0003200000000000 ] - [ 0.0012737200000000, 0.0016853600000000, 0.0010886000000000 ] - [ 0.0006409500000000, -0.0000306900000000, 0.0007468200000000 ] - [ 0.0011150100000000, -0.0009495900000000, 0.0003357100000000 ] - [ 0.0009793600000000, -0.0006137300000000, 0.0004311300000000 ] - [ 0.0043372700000000, -0.0018359900000000, 0.0026609500000000 ] - [ -0.0007274700000000, -0.0007595600000000, -0.0003137900000000 ] - [ -0.0004358200000000, 0.0005917100000000, -0.0003484300000000 ] - [ -0.0005712000000000, 0.0009295800000000, -0.0002526400000000 ] - [ 0.0058479400000000, -0.0002822700000000, 0.0033130000000000 ] - [ 0.0008246200000000, 0.0007825900000000, 0.0003684300000000 ] - [ -0.0009125100000000, -0.0028360400000000, -0.0017403500000000 ] - [ -0.0008040500000000, 0.0002420000000000, -0.0005802600000000 ] - [ -0.0030466400000000, -0.0004108800000000, -0.0002458600000000 ] - [ -0.0005032800000000, -0.0003977200000000, 0.0001926500000000 ] - [ -0.0015868900000000, -0.0020252300000000, -0.0012880400000000 ] - [ -0.0014753500000000, 0.0010616100000000, -0.0001297700000000 ] - [ -0.0023887400000000, 0.0004072400000000, -0.0006881200000000 ] - [ 0.0001623100000000, 0.0004203000000000, -0.0002562800000000 ] - [ -0.0970616000000000, -0.0008682000000000, 0.0077398200000000 ] - [ -0.0008449600000000, -0.0000763900000000, -0.0007045000000000 ] - [ -0.0024595800000000, -0.0003772000000000, -0.0010360500000000 ] - [ -0.0024608100000000, -0.0003712000000000, -0.0010365800000000 ] - [ 0.0016643900000000, -0.0000302700000000, 0.0013336800000000 ] - [ 0.0005133800000000, 0.0000589900000000, 0.0003343700000000 ] - [ 0.0030826400000000, 0.0001281000000000, 0.0005145000000000 ] - [ 0.0030861000000000, 0.0001394200000000, 0.0005130400000000 ]- atom: 73 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0004022000000000, -0.0011346300000000, -0.0005633700000000 ] - [ 0.0003285000000000, -0.0022738700000000, -0.0003758200000000 ] - [ 0.0083141800000000, 0.0138687600000000, 0.0147467200000000 ] - [ -0.0002257300000000, -0.0032118500000000, 0.0001371000000000 ] - [ -0.0004438500000000, 0.0021582600000000, 0.0003738900000000 ] - [ 0.0002895800000000, 0.0010133800000000, 0.0005648900000000 ] - [ 0.0080774700000000, 0.0169787500000000, 0.0133603400000000 ] - [ -0.0001860700000000, 0.0000739500000000, -0.0008001200000000 ] - [ -0.0010701000000000, 0.0007448900000000, -0.0010992400000000 ] - [ -0.0005145100000000, -0.0006063800000000, -0.0006853900000000 ] - [ 0.0000373700000000, 0.0000562600000000, 0.0008971000000000 ] - [ 0.0010825700000000, -0.0003836400000000, 0.0007103400000000 ] - [ 0.0003807300000000, 0.0007551900000000, 0.0004226700000000 ] - [ 0.0009348600000000, -0.0005957600000000, 0.0008369400000000 ] - [ -0.0014109700000000, 0.0000648900000000, -0.0006268200000000 ] - [ -0.0003642900000000, -0.0003711900000000, -0.0008132400000000 ] - [ -0.0019397500000000, -0.0003046700000000, 0.0023011900000000 ] - [ -0.0004888100000000, -0.0005306400000000, 0.0000951200000000 ] - [ 0.0002656400000000, 0.0029829200000000, -0.0007475200000000 ] - [ 0.0010041900000000, -0.0009210700000000, -0.0010233000000000 ] - [ 0.0000727200000000, -0.0000533700000000, 0.0002967600000000 ] - [ 0.0015282800000000, -0.0002794700000000, -0.0019158600000000 ] - [ -0.0019019700000000, 0.0032451300000000, 0.0013706800000000 ] - [ -0.0010146000000000, -0.0006693300000000, 0.0009905500000000 ] - [ 0.0000310200000000, 0.0007815300000000, -0.0006396900000000 ] - [ 0.0002242800000000, -0.0005123900000000, -0.0003804100000000 ] - [ 0.0000231300000000, 0.0001933800000000, 0.0006558600000000 ] - [ -0.0002716100000000, -0.0002441200000000, 0.0004698400000000 ] - [ -0.0002905900000000, 0.0006813300000000, 0.0004142000000000 ] - [ -0.0000978100000000, -0.0006123400000000, 0.0006748300000000 ] - [ 0.0003472200000000, 0.0000959100000000, -0.0003991700000000 ] - [ 0.0000510600000000, -0.0003456800000000, -0.0005856500000000 ] - [ -0.0000467500000000, 0.0013947100000000, -0.0006107900000000 ] - [ -0.0003363700000000, 0.0005495500000000, -0.0002843700000000 ] - [ 0.0008355900000000, 0.0020924300000000, 0.0010295400000000 ] - [ 0.0000519300000000, 0.0002825000000000, 0.0001190800000000 ] - [ 0.0004896000000000, -0.0005518700000000, 0.0001098300000000 ] - [ 0.0001970900000000, -0.0013900100000000, 0.0004327700000000 ] - [ 0.0003036800000000, 0.0001547800000000, 0.0003159100000000 ] - [ -0.0004827800000000, -0.0016599100000000, -0.0005990700000000 ] - [ -0.0048168200000000, 0.0193718300000000, -0.0085609900000000 ] - [ 0.0005250200000000, -0.0028891100000000, 0.0009546600000000 ] - [ -0.0001482300000000, -0.0001136100000000, -0.0008299700000000 ] - [ -0.0007195100000000, -0.0017403800000000, -0.0010278200000000 ] - [ -0.0053302200000000, 0.0204586000000000, -0.0097476200000000 ] - [ -0.0003701000000000, -0.0010055800000000, -0.0007983600000000 ] - [ 0.0007469900000000, 0.0017818300000000, 0.0009250500000000 ] - [ 0.0001751500000000, 0.0001468100000000, 0.0007229400000000 ] - [ 0.0000944500000000, -0.0012174500000000, 0.0003043600000000 ] - [ 0.0001218500000000, 0.0001722200000000, 0.0003124100000000 ] - [ 0.0012782400000000, 0.0007307900000000, 0.0006292300000000 ] - [ -0.0014017200000000, 0.0008091600000000, -0.0014257900000000 ] - [ -0.0002192000000000, -0.0001895600000000, -0.0002790900000000 ] - [ -0.0001811400000000, 0.0012032000000000, -0.0002758800000000 ] - [ 0.0015818400000000, 0.0017624200000000, 0.0012156000000000 ] - [ -0.0011015700000000, 0.0018424000000000, -0.0008411300000000 ] - [ 0.0005518800000000, -0.0008381900000000, 0.0002861600000000 ] - [ 0.0009625600000000, -0.0006048800000000, 0.0003828200000000 ] - [ -0.0018940400000000, -0.0041522400000000, -0.0008984300000000 ] - [ -0.0007527600000000, -0.0000066100000000, -0.0003069100000000 ] - [ -0.0009983400000000, 0.0007057600000000, -0.0003951400000000 ] - [ -0.0005875800000000, 0.0009363400000000, -0.0002997100000000 ] - [ -0.0003387600000000, -0.0026199300000000, -0.0002055300000000 ] - [ 0.0007951400000000, 0.0015361400000000, 0.0003751600000000 ] - [ -0.0020676900000000, 0.0019200300000000, 0.0025948300000000 ] - [ 0.0021739900000000, 0.0017798200000000, -0.0010652900000000 ] - [ -0.0003974800000000, -0.0034845700000000, -0.0003807600000000 ] - [ -0.0003148000000000, 0.0004709200000000, 0.0001622400000000 ] - [ -0.0027156700000000, 0.0027277800000000, 0.0030243200000000 ] - [ 0.0015182100000000, 0.0026059100000000, -0.0006217700000000 ] - [ 0.0002750300000000, -0.0026744600000000, -0.0008251000000000 ] - [ 0.0003505400000000, 0.0012896700000000, -0.0002892500000000 ] - [ -0.0007891600000000, -0.0755999600000000, -0.0121540000000000 ] - [ -0.0000774500000000, 0.0037711600000000, 0.0002139200000000 ] - [ 0.0003721400000000, -0.0000388500000000, -0.0000290800000000 ] - [ 0.0003764400000000, -0.0000473000000000, -0.0000307300000000 ] - [ -0.0002215500000000, -0.0028152700000000, -0.0000921600000000 ] - [ 0.0000976400000000, 0.0016389400000000, -0.0000043700000000 ] - [ 0.0000326400000000, 0.0004334400000000, 0.0000511400000000 ] - [ 0.0000321400000000, 0.0004264500000000, 0.0000537400000000 ]- atom: 73 displacement: [ -0.0030861799400282, 0.0000000000000000, 0.0095118606685426 ] forces: - [ -0.0001615200000000, -0.0004488000000000, -0.0021500400000000 ] - [ 0.0002151600000000, -0.0018957500000000, -0.0007109300000000 ] - [ 0.0074856700000000, 0.0098100300000000, 0.0169285800000000 ] - [ 0.0000615700000000, -0.0012742900000000, 0.0007330300000000 ] - [ -0.0002030700000000, 0.0028326300000000, -0.0012062700000000 ] - [ 0.0001758900000000, 0.0013937600000000, 0.0002284700000000 ] - [ 0.0072155700000000, 0.0127715200000000, 0.0157539700000000 ] - [ 0.0001016100000000, 0.0020160100000000, -0.0002048900000000 ] - [ -0.0010189500000000, 0.0001229100000000, -0.0015215400000000 ] - [ -0.0007650200000000, -0.0000182800000000, -0.0009298500000000 ] - [ 0.0013758900000000, 0.0006851700000000, 0.0014547100000000 ] - [ 0.0004860400000000, -0.0002840800000000, 0.0010668400000000 ] - [ 0.0004293200000000, 0.0001329600000000, 0.0000016400000000 ] - [ 0.0006841000000000, -0.0000075700000000, 0.0005932700000000 ] - [ -0.0000680500000000, 0.0007015900000000, -0.0000657600000000 ] - [ -0.0009637300000000, -0.0002738400000000, -0.0004556200000000 ] - [ -0.0006682700000000, 0.0001351100000000, 0.0001424900000000 ] - [ -0.0003829100000000, -0.0004993000000000, -0.0000892700000000 ] - [ -0.0272896200000000, -0.0001367200000000, 0.0210698000000000 ] - [ 0.0009912600000000, -0.0001184600000000, -0.0007791000000000 ] - [ 0.0013534400000000, 0.0003844700000000, -0.0018735900000000 ] - [ 0.0016380400000000, -0.0002454000000000, -0.0021037400000000 ] - [ -0.0280607700000000, 0.0000965100000000, 0.0224593500000000 ] - [ -0.0010252400000000, 0.0001336600000000, 0.0012332200000000 ] - [ 0.0000668700000000, 0.0001868000000000, -0.0010902200000000 ] - [ 0.0000873200000000, 0.0000957300000000, -0.0006441200000000 ] - [ -0.0001861900000000, 0.0003256400000000, 0.0009508000000000 ] - [ -0.0001778500000000, -0.0000955400000000, 0.0007330200000000 ] - [ -0.0002562900000000, 0.0000875100000000, -0.0000357300000000 ] - [ -0.0002353100000000, -0.0000034000000000, 0.0004102500000000 ] - [ 0.0001351600000000, 0.0002258200000000, -0.0001040100000000 ] - [ 0.0001442300000000, -0.0001944000000000, -0.0003221200000000 ] - [ 0.0010434700000000, -0.0002715800000000, 0.0006606900000000 ] - [ -0.0001997600000000, 0.0010980300000000, -0.0002746400000000 ] - [ -0.0004915500000000, 0.0009323000000000, -0.0003781400000000 ] - [ 0.0001228800000000, 0.0006450700000000, 0.0000890100000000 ] - [ 0.0015720500000000, -0.0022075000000000, 0.0013764100000000 ] - [ 0.0003348500000000, -0.0008438600000000, 0.0004426800000000 ] - [ -0.0010253300000000, -0.0010108500000000, -0.0010969500000000 ] - [ -0.0004120400000000, -0.0012967700000000, -0.0006293900000000 ] - [ 0.0013570100000000, -0.0073300000000000, 0.0087376400000000 ] - [ 0.0005561600000000, -0.0013875000000000, 0.0013921800000000 ] - [ -0.0002365400000000, -0.0019975200000000, -0.0026909300000000 ] - [ -0.0002972400000000, -0.0007544100000000, -0.0011633800000000 ] - [ 0.0005255600000000, -0.0055309000000000, 0.0069623700000000 ] - [ -0.0003383800000000, 0.0005013900000000, -0.0003588900000000 ] - [ 0.0006596300000000, -0.0001165000000000, -0.0009431200000000 ] - [ 0.0005970300000000, 0.0011353100000000, 0.0005884700000000 ] - [ -0.0021944400000000, -0.0010605000000000, 0.0013493800000000 ] - [ 0.0001151700000000, -0.0004401300000000, 0.0003102600000000 ] - [ 0.0011006100000000, 0.0006897800000000, 0.0003911000000000 ] - [ 0.0004145100000000, -0.0010837300000000, 0.0001156500000000 ] - [ -0.0024930800000000, -0.0000290200000000, 0.0007591800000000 ] - [ -0.0001889300000000, 0.0005904700000000, -0.0002779300000000 ] - [ 0.0014068600000000, 0.0017213600000000, 0.0009788200000000 ] - [ 0.0007219600000000, -0.0000551500000000, 0.0007062800000000 ] - [ 0.0006831900000000, -0.0006538200000000, 0.0008003400000000 ] - [ 0.0006608600000000, -0.0008457000000000, 0.0006431500000000 ] - [ 0.0004716300000000, -0.0009485600000000, -0.0031353200000000 ] - [ -0.0007090100000000, -0.0006765400000000, -0.0004990400000000 ] - [ -0.0008663200000000, 0.0008874700000000, 0.0001177300000000 ] - [ -0.0008893700000000, 0.0006976200000000, -0.0000392900000000 ] - [ 0.0020346300000000, 0.0005945800000000, -0.0024533300000000 ] - [ 0.0008425400000000, 0.0008657000000000, 0.0001834600000000 ] - [ -0.0005457800000000, 0.0027091700000000, -0.0010600600000000 ] - [ -0.0002903400000000, -0.0017872100000000, -0.0005241100000000 ] - [ -0.0000615700000000, -0.0016347000000000, 0.0054963100000000 ] - [ -0.0003602200000000, -0.0003267400000000, 0.0003452700000000 ] - [ -0.0012132700000000, 0.0035163200000000, -0.0006047300000000 ] - [ -0.0009604600000000, -0.0009674200000000, -0.0000720400000000 ] - [ 0.0005965700000000, -0.0008091600000000, 0.0050111000000000 ] - [ 0.0003048300000000, 0.0004910800000000, -0.0001037500000000 ] - [ 0.0379232400000000, -0.0113227000000000, -0.0946593500000000 ] - [ -0.0004011700000000, 0.0002277700000000, -0.0012977200000000 ] - [ -0.0002440300000000, 0.0001391100000000, 0.0027760100000000 ] - [ -0.0002442100000000, 0.0001486500000000, 0.0027764200000000 ] - [ 0.0012192500000000, 0.0000473600000000, 0.0017557200000000 ] - [ 0.0004043700000000, 0.0002406300000000, 0.0004945400000000 ] - [ -0.0010954400000000, 0.0004314300000000, -0.0012343400000000 ] - [ -0.0010947200000000, 0.0004358500000000, -0.0012364100000000 ]- atom: 77 displacement: [ 0.0099998002003458, 0.0000000000000000, 0.0000632135520573 ] forces: - [ -0.0016066500000000, -0.0010623300000000, -0.0006645100000000 ] - [ -0.0005473600000000, -0.0017767600000000, -0.0004368000000000 ] - [ -0.0006453000000000, -0.0017184400000000, -0.0006671300000000 ] - [ -0.0002887200000000, -0.0019001600000000, 0.0001501300000000 ] - [ -0.0016447800000000, 0.0022240600000000, 0.0002733600000000 ] - [ -0.0005881800000000, 0.0015132500000000, 0.0005011500000000 ] - [ -0.0006061500000000, 0.0015701300000000, -0.0016100900000000 ] - [ -0.0002487200000000, 0.0013886900000000, -0.0007882600000000 ] - [ 0.0259480800000000, -0.0175846500000000, -0.0015958900000000 ] - [ -0.0003409600000000, -0.0005061100000000, -0.0006488400000000 ] - [ 0.0009557300000000, 0.0000279200000000, 0.0013744300000000 ] - [ 0.0009310000000000, 0.0000102700000000, 0.0008087000000000 ] - [ 0.0265340200000000, -0.0166772900000000, -0.0000216000000000 ] - [ 0.0011089700000000, -0.0004961600000000, 0.0008735500000000 ] - [ -0.0004930500000000, 0.0000363600000000, -0.0001449900000000 ] - [ -0.0005179000000000, 0.0000207800000000, -0.0007146700000000 ] - [ -0.0026366600000000, -0.0005308500000000, 0.0013599900000000 ] - [ -0.0025193400000000, 0.0004618200000000, 0.0008949500000000 ] - [ 0.0004381900000000, -0.0000806800000000, -0.0012120300000000 ] - [ 0.0008720700000000, -0.0001348000000000, -0.0010491600000000 ] - [ -0.0006162900000000, -0.0002803100000000, -0.0006546900000000 ] - [ -0.0005023000000000, 0.0007157700000000, -0.0011189600000000 ] - [ -0.0015803700000000, 0.0001715700000000, 0.0007992300000000 ] - [ -0.0011460600000000, 0.0001171100000000, 0.0009635300000000 ] - [ 0.0063284900000000, 0.0033745300000000, -0.0073949800000000 ] - [ 0.0006942100000000, 0.0000898200000000, -0.0004054000000000 ] - [ 0.0005045400000000, 0.0004825200000000, 0.0014085800000000 ] - [ 0.0001652800000000, -0.0001858600000000, 0.0008169700000000 ] - [ 0.0060770000000000, 0.0032673100000000, -0.0063280700000000 ] - [ 0.0003716700000000, -0.0000100200000000, 0.0006486600000000 ] - [ 0.0008266900000000, 0.0003822100000000, 0.0003467700000000 ] - [ 0.0004876600000000, -0.0002868900000000, -0.0002376400000000 ] - [ -0.0001330000000000, 0.0005135600000000, 0.0003035200000000 ] - [ -0.0002039400000000, 0.0009621200000000, -0.0000462000000000 ] - [ 0.0143101900000000, 0.0114829900000000, 0.0084745300000000 ] - [ 0.0006715000000000, 0.0014164900000000, 0.0003095800000000 ] - [ 0.0003980100000000, -0.0014292100000000, 0.0010224900000000 ] - [ 0.0003296000000000, -0.0009787500000000, 0.0006695800000000 ] - [ 0.0140358300000000, 0.0099829800000000, 0.0080950700000000 ] - [ 0.0001376400000000, -0.0005241200000000, -0.0004085900000000 ] - [ -0.0001733800000000, -0.0006605800000000, -0.0000526000000000 ] - [ 0.0003220500000000, -0.0008409300000000, 0.0006913300000000 ] - [ -0.0018258900000000, -0.0015189900000000, -0.0009070300000000 ] - [ -0.0010208800000000, -0.0008214800000000, -0.0008416700000000 ] - [ -0.0010690300000000, 0.0012299600000000, -0.0018042800000000 ] - [ -0.0005726200000000, 0.0010481600000000, -0.0010601600000000 ] - [ -0.0009334800000000, 0.0003658500000000, 0.0008456000000000 ] - [ -0.0001270300000000, 0.0010683500000000, 0.0009106500000000 ] - [ 0.0019237700000000, -0.0005109500000000, -0.0024652000000000 ] - [ 0.0001830500000000, -0.0004782100000000, 0.0001850400000000 ] - [ -0.0016448500000000, -0.0013684200000000, 0.0016946000000000 ] - [ -0.0006074100000000, 0.0012236300000000, 0.0005917700000000 ] - [ 0.0016192800000000, 0.0005167200000000, -0.0030399500000000 ] - [ -0.0001210000000000, 0.0005527100000000, -0.0004021400000000 ] - [ -0.0013486700000000, -0.0003372400000000, 0.0022866100000000 ] - [ -0.0003021600000000, 0.0022550700000000, 0.0011804000000000 ] - [ 0.0019614800000000, 0.0013326100000000, -0.0009976800000000 ] - [ 0.0011657600000000, -0.0030486000000000, -0.0008277300000000 ] - [ -0.0020082700000000, -0.0016583400000000, 0.0007601700000000 ] - [ -0.0008925500000000, -0.0007178500000000, -0.0002991100000000 ] - [ 0.0004148100000000, 0.0028716700000000, -0.0016746200000000 ] - [ -0.0003872300000000, -0.0015007800000000, -0.0015076700000000 ] - [ -0.0004636900000000, -0.0001186500000000, 0.0014388500000000 ] - [ 0.0006580000000000, 0.0008248500000000, 0.0003835800000000 ] - [ 0.0006996900000000, -0.0003575300000000, 0.0000063900000000 ] - [ 0.0006470300000000, -0.0004084000000000, -0.0002025400000000 ] - [ 0.0028014400000000, -0.0000943300000000, 0.0013645500000000 ] - [ -0.0001128500000000, -0.0005359900000000, 0.0003044800000000 ] - [ 0.0000342700000000, 0.0004599700000000, 0.0004568700000000 ] - [ -0.0000186300000000, 0.0004098600000000, 0.0002477000000000 ] - [ 0.0034755500000000, 0.0007278100000000, 0.0009215400000000 ] - [ 0.0005527500000000, 0.0002817900000000, -0.0001447600000000 ] - [ 0.0016611900000000, -0.0002222200000000, 0.0018324200000000 ] - [ 0.0005117500000000, 0.0000973100000000, 0.0005942000000000 ] - [ 0.0030895000000000, -0.0000353300000000, -0.0001577000000000 ] - [ 0.0030873600000000, -0.0000304000000000, -0.0001561500000000 ] - [ -0.0942824200000000, 0.0056502900000000, -0.0013657800000000 ] - [ -0.0015405800000000, 0.0000020000000000, -0.0003256500000000 ] - [ -0.0003077300000000, 0.0001503100000000, -0.0012076700000000 ] - [ -0.0003090100000000, 0.0001473700000000, -0.0012028800000000 ]- atom: 77 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0005952100000000, -0.0015860300000000, -0.0008362800000000 ] - [ 0.0000505400000000, -0.0022295500000000, -0.0001319300000000 ] - [ 0.0003865500000000, -0.0006041100000000, 0.0009093800000000 ] - [ -0.0002956600000000, -0.0023482900000000, 0.0001221100000000 ] - [ 0.0005544900000000, 0.0017034400000000, 0.0001018200000000 ] - [ 0.0000105200000000, 0.0010600100000000, 0.0008064400000000 ] - [ 0.0004270000000000, 0.0026848700000000, -0.0000301000000000 ] - [ -0.0002550900000000, 0.0009413400000000, -0.0008162300000000 ] - [ -0.0176639600000000, 0.0173457300000000, -0.0004730000000000 ] - [ -0.0004165900000000, -0.0013874000000000, -0.0007219700000000 ] - [ 0.0010899400000000, 0.0002370900000000, 0.0011913300000000 ] - [ 0.0003918200000000, -0.0007071000000000, 0.0006408100000000 ] - [ -0.0168599100000000, 0.0176602400000000, 0.0010746100000000 ] - [ 0.0010327200000000, -0.0013767500000000, 0.0008000600000000 ] - [ -0.0003596500000000, 0.0002435200000000, -0.0003287200000000 ] - [ -0.0010573000000000, -0.0006981200000000, -0.0008823600000000 ] - [ -0.0022106100000000, -0.0005693400000000, 0.0013342800000000 ] - [ -0.0000086000000000, -0.0006695700000000, 0.0010873400000000 ] - [ 0.0010196400000000, 0.0004606000000000, -0.0010857000000000 ] - [ 0.0010056900000000, -0.0005606800000000, -0.0010318300000000 ] - [ -0.0001919300000000, -0.0003181500000000, -0.0006796800000000 ] - [ 0.0020113300000000, -0.0004184500000000, -0.0009256500000000 ] - [ -0.0010000400000000, 0.0007124000000000, 0.0009271300000000 ] - [ -0.0010135300000000, -0.0003089800000000, 0.0009812500000000 ] - [ 0.0036368500000000, 0.0094217500000000, -0.0112794800000000 ] - [ 0.0001055700000000, -0.0010115000000000, -0.0003485800000000 ] - [ 0.0003214900000000, -0.0002033600000000, -0.0009832500000000 ] - [ -0.0003063300000000, -0.0005118000000000, 0.0010384500000000 ] - [ 0.0032476700000000, 0.0093376500000000, -0.0100252800000000 ] - [ -0.0002160800000000, -0.0011110500000000, 0.0007047800000000 ] - [ 0.0006464200000000, -0.0003036800000000, -0.0020461800000000 ] - [ 0.0000161600000000, -0.0006120100000000, -0.0000176400000000 ] - [ -0.0008540800000000, 0.0012544900000000, -0.0001598300000000 ] - [ 0.0000456900000000, 0.0002753800000000, -0.0002997700000000 ] - [ 0.0104134200000000, 0.0153934900000000, 0.0080663700000000 ] - [ 0.0000010000000000, -0.0003796700000000, 0.0002326700000000 ] - [ -0.0003220800000000, -0.0006900500000000, 0.0005593000000000 ] - [ 0.0005794700000000, -0.0016666400000000, 0.0004166700000000 ] - [ 0.0103156700000000, 0.0137310000000000, 0.0076915600000000 ] - [ -0.0005331500000000, -0.0023207600000000, -0.0004851800000000 ] - [ -0.0000535200000000, -0.0000510700000000, 0.0000751200000000 ] - [ 0.0006278000000000, -0.0016349700000000, 0.0010685600000000 ] - [ -0.0006111700000000, -0.0000989000000000, -0.0005321700000000 ] - [ -0.0005216400000000, -0.0018923400000000, -0.0010852400000000 ] - [ -0.0009481800000000, 0.0018389500000000, -0.0016756800000000 ] - [ -0.0002673300000000, 0.0002553700000000, -0.0006834100000000 ] - [ 0.0002835400000000, 0.0017907800000000, 0.0012204700000000 ] - [ 0.0003731400000000, -0.0000033500000000, 0.0006670400000000 ] - [ 0.0005042900000000, -0.0030671400000000, 0.0014550600000000 ] - [ 0.0001927300000000, 0.0004572500000000, 0.0002969300000000 ] - [ -0.0011698800000000, 0.0013227300000000, -0.0024798500000000 ] - [ 0.0001145800000000, 0.0017235800000000, 0.0009064700000000 ] - [ 0.0002038200000000, -0.0020403200000000, 0.0008656600000000 ] - [ -0.0001125800000000, 0.0014880000000000, -0.0002907400000000 ] - [ -0.0008631500000000, 0.0023529300000000, -0.0018827300000000 ] - [ 0.0004227000000000, 0.0027572100000000, 0.0014983800000000 ] - [ 0.0027764700000000, 0.0011177400000000, -0.0008633700000000 ] - [ 0.0000709400000000, 0.0013357700000000, 0.0011104100000000 ] - [ -0.0016230900000000, -0.0031392300000000, 0.0003838500000000 ] - [ -0.0008597500000000, 0.0000602800000000, -0.0003715500000000 ] - [ 0.0012178700000000, 0.0026589300000000, -0.0015387800000000 ] - [ -0.0014851900000000, 0.0028793800000000, 0.0004283000000000 ] - [ -0.0000750400000000, -0.0016008400000000, 0.0010634900000000 ] - [ 0.0006912900000000, 0.0016028800000000, 0.0003114400000000 ] - [ 0.0004992400000000, -0.0004913200000000, -0.0004025100000000 ] - [ 0.0001893700000000, -0.0001198600000000, 0.0000640300000000 ] - [ 0.0005225300000000, -0.0027496300000000, -0.0000057900000000 ] - [ -0.0003655100000000, 0.0004675200000000, 0.0001036200000000 ] - [ -0.0001662800000000, 0.0003270400000000, 0.0000470800000000 ] - [ -0.0004762200000000, 0.0006975100000000, 0.0005135000000000 ] - [ 0.0011902000000000, -0.0019323200000000, -0.0004547400000000 ] - [ 0.0003008700000000, 0.0012857500000000, -0.0003456800000000 ] - [ -0.0000307200000000, -0.0028159600000000, 0.0000397000000000 ] - [ 0.0000573500000000, 0.0016384200000000, 0.0002715800000000 ] - [ -0.0001311400000000, 0.0004297200000000, -0.0004985000000000 ] - [ -0.0001299000000000, 0.0004291600000000, -0.0004981500000000 ] - [ 0.0056133100000000, -0.0825295800000000, 0.0051097300000000 ] - [ 0.0000023700000000, 0.0032224400000000, -0.0000328900000000 ] - [ -0.0001513000000000, 0.0010802100000000, 0.0005192600000000 ] - [ -0.0001530900000000, 0.0010773800000000, 0.0005243700000000 ]- atom: 77 displacement: [ -0.0030861799400282, 0.0000000000000000, 0.0095118606685426 ] forces: - [ 0.0004857000000000, -0.0019702900000000, -0.0001894600000000 ] - [ 0.0003889800000000, -0.0016136800000000, -0.0002439500000000 ] - [ -0.0007569000000000, -0.0016686900000000, -0.0000641700000000 ] - [ -0.0001424500000000, -0.0017601300000000, 0.0003109900000000 ] - [ 0.0004448200000000, 0.0013180000000000, 0.0007525500000000 ] - [ 0.0003515200000000, 0.0016749800000000, 0.0006964600000000 ] - [ -0.0007202100000000, 0.0016199900000000, -0.0010020600000000 ] - [ -0.0001019900000000, 0.0015298900000000, -0.0006258400000000 ] - [ -0.0096081600000000, 0.0054973300000000, 0.0031670000000000 ] - [ -0.0008464200000000, 0.0000993600000000, -0.0004678500000000 ] - [ 0.0012260600000000, 0.0006939100000000, -0.0010194600000000 ] - [ 0.0007929700000000, -0.0000254700000000, 0.0002976900000000 ] - [ -0.0081442000000000, 0.0055214200000000, 0.0046074300000000 ] - [ 0.0006025300000000, 0.0001096400000000, 0.0010562000000000 ] - [ -0.0002236300000000, 0.0007092200000000, -0.0025465200000000 ] - [ -0.0006587400000000, -0.0000178000000000, -0.0012245700000000 ] - [ -0.0015363700000000, -0.0003690400000000, 0.0014937800000000 ] - [ -0.0005833800000000, -0.0003870400000000, 0.0013154000000000 ] - [ 0.0010034900000000, -0.0000930800000000, -0.0015966400000000 ] - [ 0.0010010700000000, -0.0001325400000000, -0.0010955700000000 ] - [ 0.0004850800000000, -0.0001155800000000, -0.0005222000000000 ] - [ 0.0014383700000000, -0.0001373400000000, -0.0006961100000000 ] - [ -0.0010098500000000, 0.0001585100000000, 0.0004168400000000 ] - [ -0.0010159500000000, 0.0001195500000000, 0.0009174500000000 ] - [ -0.0082036100000000, -0.0105766800000000, 0.0255302800000000 ] - [ 0.0001020600000000, -0.0001427700000000, -0.0003408700000000 ] - [ 0.0004934800000000, -0.0013631600000000, -0.0015046600000000 ] - [ 0.0000238900000000, 0.0008284600000000, -0.0000464300000000 ] - [ -0.0089241300000000, -0.0113767300000000, 0.0278211400000000 ] - [ -0.0002203200000000, -0.0002409700000000, 0.0007142700000000 ] - [ 0.0008168000000000, -0.0014733500000000, -0.0025618600000000 ] - [ 0.0003465200000000, 0.0007342400000000, -0.0011019900000000 ] - [ 0.0004346500000000, 0.0016679500000000, -0.0020997400000000 ] - [ -0.0001209200000000, 0.0009931800000000, -0.0007911800000000 ] - [ 0.0035906800000000, 0.0052621000000000, 0.0076028500000000 ] - [ 0.0002049100000000, 0.0011069300000000, 0.0007015300000000 ] - [ 0.0009720200000000, -0.0002689700000000, -0.0013844900000000 ] - [ 0.0004153500000000, -0.0009511500000000, -0.0000712900000000 ] - [ 0.0030841500000000, 0.0033290600000000, 0.0068267800000000 ] - [ -0.0003303100000000, -0.0008349500000000, -0.0000145900000000 ] - [ -0.0000497000000000, -0.0009050700000000, 0.0004064600000000 ] - [ 0.0003208300000000, -0.0008303100000000, 0.0007612800000000 ] - [ 0.0001382700000000, -0.0004686000000000, -0.0003845400000000 ] - [ -0.0004343800000000, -0.0011983200000000, -0.0008621200000000 ] - [ -0.0009443400000000, 0.0009868900000000, -0.0013489100000000 ] - [ -0.0005730200000000, 0.0010584000000000, -0.0009902200000000 ] - [ 0.0010299400000000, 0.0014203400000000, 0.0013646900000000 ] - [ 0.0004601000000000, 0.0006893700000000, 0.0008893600000000 ] - [ -0.0032406000000000, 0.0009738200000000, 0.0021297500000000 ] - [ -0.0000010100000000, -0.0006408800000000, 0.0003351700000000 ] - [ 0.0024534400000000, -0.0025023100000000, -0.0007918700000000 ] - [ 0.0000263500000000, 0.0004780600000000, 0.0001244000000000 ] - [ -0.0035637000000000, 0.0020135100000000, 0.0015426300000000 ] - [ -0.0003060800000000, 0.0003887100000000, -0.0002541900000000 ] - [ 0.0027695700000000, -0.0014786400000000, -0.0002111500000000 ] - [ 0.0003328800000000, 0.0015031900000000, 0.0007068300000000 ] - [ -0.0011618500000000, -0.0028045000000000, -0.0015414900000000 ] - [ 0.0004388400000000, 0.0001666700000000, 0.0005605200000000 ] - [ 0.0009116600000000, 0.0006212900000000, 0.0031561700000000 ] - [ -0.0006603100000000, -0.0009313700000000, -0.0002097900000000 ] - [ -0.0027190500000000, -0.0012691400000000, -0.0022355000000000 ] - [ -0.0011110800000000, 0.0017022400000000, -0.0001284400000000 ] - [ 0.0024757900000000, 0.0021715400000000, 0.0038512100000000 ] - [ 0.0008914400000000, 0.0006100900000000, 0.0004719500000000 ] - [ 0.0001958800000000, -0.0004827400000000, -0.0001580300000000 ] - [ 0.0004496700000000, -0.0003800700000000, 0.0000360100000000 ] - [ 0.0000409200000000, -0.0010314200000000, -0.0002208400000000 ] - [ -0.0003529100000000, -0.0002915700000000, 0.0001369500000000 ] - [ -0.0004718600000000, 0.0003346700000000, 0.0002908400000000 ] - [ -0.0002174400000000, 0.0004379400000000, 0.0004836300000000 ] - [ 0.0006987000000000, -0.0002133400000000, -0.0006744500000000 ] - [ 0.0003130200000000, 0.0005268300000000, -0.0003133300000000 ] - [ 0.0007444800000000, -0.0000196100000000, 0.0016014900000000 ] - [ 0.0001570000000000, -0.0000343400000000, 0.0004142200000000 ] - [ -0.0004580200000000, -0.0000393900000000, -0.0010297800000000 ] - [ -0.0004558000000000, -0.0000401700000000, -0.0010268700000000 ] - [ 0.0282915100000000, 0.0031422400000000, -0.0760937700000000 ] - [ 0.0001696800000000, -0.0000317100000000, -0.0006208400000000 ] - [ -0.0010733100000000, -0.0005481500000000, 0.0034083100000000 ] - [ -0.0010730700000000, -0.0005384300000000, 0.0034071200000000 ]