# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b54da0f4-f687-471e-b034-111a93f49b49/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 Na2BeB2O5 / C2/c (15) / materials id 16737](https://mdr.nims.go.jp/datasets/f4d2e61f-1a21-47e2-8c21-e18b47211f31) ## 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: "C2/c" number: 15 Hall_symbol: "-C 2yc"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 2.905250885000000, -4.079189050000000, -0.043241505000000 ] # a - [ 2.905250885000000, 4.079189050000000, -0.043241505000000 ] # b - [ -1.402422300000000, 0.000000000000000, 8.832860960000000 ] # c points: - symbol: Be # 1 coordinates: [ 0.710339860000000, 0.289660140000000, 0.750000000000000 ] mass: 9.012182 - symbol: Be # 2 coordinates: [ 0.289660140000000, 0.710339860000000, 0.250000000000000 ] mass: 9.012182 - symbol: B # 3 coordinates: [ 0.828141620000000, 0.840966820000000, 0.822797320000000 ] mass: 10.811000 - symbol: B # 4 coordinates: [ 0.159033180000000, 0.171858380000000, 0.677202680000000 ] mass: 10.811000 - symbol: B # 5 coordinates: [ 0.840966820000000, 0.828141620000000, 0.322797320000000 ] mass: 10.811000 - symbol: B # 6 coordinates: [ 0.171858380000000, 0.159033180000000, 0.177202680000000 ] mass: 10.811000 - symbol: O # 7 coordinates: [ 0.016779950000000, 0.673147610000000, 0.341898090000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.673147610000000, 0.016779950000000, 0.841898090000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.578519610000000, 0.757538390000000, 0.370915440000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.242461610000000, 0.421480390000000, 0.129084560000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.421480390000000, 0.242461610000000, 0.629084560000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.757538390000000, 0.578519610000000, 0.870915440000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.925407040000000, 0.074592960000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.074592960000000, 0.925407040000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.983220050000000, 0.326852390000000, 0.658101910000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.326852390000000, 0.983220050000000, 0.158101910000000 ] mass: 15.999400 - symbol: Na # 17 coordinates: [ 0.292023310000000, 0.680497110000000, 0.926154800000000 ] mass: 22.989769 - symbol: Na # 18 coordinates: [ 0.319502890000000, 0.707976690000000, 0.573845200000000 ] mass: 22.989769 - symbol: Na # 19 coordinates: [ 0.707976690000000, 0.319502890000000, 0.073845200000000 ] mass: 22.989769 - symbol: Na # 20 coordinates: [ 0.680497110000000, 0.292023310000000, 0.426154800000000 ] mass: 22.989769 reciprocal_lattice: # without 2pi - [ 0.172509846023549, -0.122573382569754, 0.027389953960397 ] # a* - [ 0.172509846023549, 0.122573382569754, 0.027389953960397 ] # b* - [ 0.001689053049325, 0.000000000000000, 0.113481777897504 ] # c*unit_cell: lattice: - [ 5.810501770000000, 0.000000000000000, -0.086483010000000 ] # a - [ 0.000000000000000, 8.158378100000000, 0.000000000000000 ] # b - [ -1.402422300000000, 0.000000000000000, 8.832860960000000 ] # c points: - symbol: Be # 1 coordinates: [ 0.500000000000000, 0.789660140000000, 0.750000000000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 2 coordinates: [ 0.500000000000000, 0.210339860000000, 0.250000000000000 ] mass: 9.012182 reduced_to: 2 - symbol: Be # 3 coordinates: [ 0.000000000000000, 0.289660140000000, 0.750000000000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 4 coordinates: [ 0.000000000000000, 0.710339860000000, 0.250000000000000 ] mass: 9.012182 reduced_to: 2 - symbol: B # 5 coordinates: [ 0.834554220000000, 0.006412600000000, 0.822797320000000 ] mass: 10.811000 reduced_to: 5 - symbol: B # 6 coordinates: [ 0.165445780000000, 0.006412600000000, 0.677202680000000 ] mass: 10.811000 reduced_to: 6 - symbol: B # 7 coordinates: [ 0.834554220000000, 0.993587400000000, 0.322797320000000 ] mass: 10.811000 reduced_to: 7 - symbol: B # 8 coordinates: [ 0.165445780000000, 0.993587400000000, 0.177202680000000 ] mass: 10.811000 reduced_to: 8 - symbol: B # 9 coordinates: [ 0.334554220000000, 0.506412600000000, 0.822797320000000 ] mass: 10.811000 reduced_to: 5 - symbol: B # 10 coordinates: [ 0.665445780000000, 0.506412600000000, 0.677202680000000 ] mass: 10.811000 reduced_to: 6 - symbol: B # 11 coordinates: [ 0.334554220000000, 0.493587400000000, 0.322797320000000 ] mass: 10.811000 reduced_to: 7 - symbol: B # 12 coordinates: [ 0.665445780000000, 0.493587400000000, 0.177202680000000 ] mass: 10.811000 reduced_to: 8 - symbol: O # 13 coordinates: [ 0.344963780000000, 0.328183830000000, 0.341898090000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.344963780000000, 0.671816170000000, 0.841898090000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.668029000000000, 0.089509390000000, 0.370915440000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.331971000000000, 0.089509390000000, 0.129084560000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.331971000000000, 0.910490610000000, 0.629084560000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.668029000000000, 0.910490610000000, 0.870915440000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.500000000000000, 0.574592960000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.500000000000000, 0.425407040000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.655036220000000, 0.671816170000000, 0.658101910000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.655036220000000, 0.328183830000000, 0.158101910000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.844963780000000, 0.828183830000000, 0.341898090000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 24 coordinates: [ 0.844963780000000, 0.171816170000000, 0.841898090000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 25 coordinates: [ 0.168029000000000, 0.589509390000000, 0.370915440000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 26 coordinates: [ 0.831971000000000, 0.589509390000000, 0.129084560000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 27 coordinates: [ 0.831971000000000, 0.410490610000000, 0.629084560000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 28 coordinates: [ 0.168029000000000, 0.410490610000000, 0.870915440000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 29 coordinates: [ 0.000000000000000, 0.074592960000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 30 coordinates: [ 0.000000000000000, 0.925407040000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 31 coordinates: [ 0.155036220000000, 0.171816170000000, 0.658101910000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 32 coordinates: [ 0.155036220000000, 0.828183830000000, 0.158101910000000 ] mass: 15.999400 reduced_to: 22 - symbol: Na # 33 coordinates: [ 0.486260210000000, 0.194236900000000, 0.926154800000000 ] mass: 22.989769 reduced_to: 33 - symbol: Na # 34 coordinates: [ 0.513739790000000, 0.194236900000000, 0.573845200000000 ] mass: 22.989769 reduced_to: 34 - symbol: Na # 35 coordinates: [ 0.513739790000000, 0.805763100000000, 0.073845200000000 ] mass: 22.989769 reduced_to: 35 - symbol: Na # 36 coordinates: [ 0.486260210000000, 0.805763100000000, 0.426154800000000 ] mass: 22.989769 reduced_to: 36 - symbol: Na # 37 coordinates: [ 0.986260210000000, 0.694236900000000, 0.926154800000000 ] mass: 22.989769 reduced_to: 33 - symbol: Na # 38 coordinates: [ 0.013739790000000, 0.694236900000000, 0.573845200000000 ] mass: 22.989769 reduced_to: 34 - symbol: Na # 39 coordinates: [ 0.013739790000000, 0.305763100000000, 0.073845200000000 ] mass: 22.989769 reduced_to: 35 - symbol: Na # 40 coordinates: [ 0.986260210000000, 0.305763100000000, 0.426154800000000 ] mass: 22.989769 reduced_to: 36supercell: lattice: - [ 11.621003540000000, 0.000000000000000, -0.172966020000000 ] # a - [ 0.000000000000000, 8.158378100000000, 0.000000000000000 ] # b - [ -1.402422300000000, 0.000000000000000, 8.832860960000000 ] # c points: - symbol: Be # 1 coordinates: [ 0.250000000000000, 0.789660140000000, 0.750000000000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 2 coordinates: [ 0.750000000000000, 0.789660140000000, 0.750000000000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 3 coordinates: [ 0.250000000000000, 0.210339860000000, 0.250000000000000 ] mass: 9.012182 reduced_to: 3 - symbol: Be # 4 coordinates: [ 0.750000000000000, 0.210339860000000, 0.250000000000000 ] mass: 9.012182 reduced_to: 3 - symbol: Be # 5 coordinates: [ 0.000000000000000, 0.289660140000000, 0.750000000000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 6 coordinates: [ 0.500000000000000, 0.289660140000000, 0.750000000000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 7 coordinates: [ 0.000000000000000, 0.710339860000000, 0.250000000000000 ] mass: 9.012182 reduced_to: 3 - symbol: Be # 8 coordinates: [ 0.500000000000000, 0.710339860000000, 0.250000000000000 ] mass: 9.012182 reduced_to: 3 - symbol: B # 9 coordinates: [ 0.417277110000000, 0.006412600000000, 0.822797320000000 ] mass: 10.811000 reduced_to: 9 - symbol: B # 10 coordinates: [ 0.917277110000000, 0.006412600000000, 0.822797320000000 ] mass: 10.811000 reduced_to: 9 - symbol: B # 11 coordinates: [ 0.082722890000000, 0.006412600000000, 0.677202680000000 ] mass: 10.811000 reduced_to: 11 - symbol: B # 12 coordinates: [ 0.582722890000000, 0.006412600000000, 0.677202680000000 ] mass: 10.811000 reduced_to: 11 - symbol: B # 13 coordinates: [ 0.417277110000000, 0.993587400000000, 0.322797320000000 ] mass: 10.811000 reduced_to: 13 - symbol: B # 14 coordinates: [ 0.917277110000000, 0.993587400000000, 0.322797320000000 ] mass: 10.811000 reduced_to: 13 - symbol: B # 15 coordinates: [ 0.082722890000000, 0.993587400000000, 0.177202680000000 ] mass: 10.811000 reduced_to: 15 - symbol: B # 16 coordinates: [ 0.582722890000000, 0.993587400000000, 0.177202680000000 ] mass: 10.811000 reduced_to: 15 - symbol: B # 17 coordinates: [ 0.167277110000000, 0.506412600000000, 0.822797320000000 ] mass: 10.811000 reduced_to: 9 - symbol: B # 18 coordinates: [ 0.667277110000000, 0.506412600000000, 0.822797320000000 ] mass: 10.811000 reduced_to: 9 - symbol: B # 19 coordinates: [ 0.332722890000000, 0.506412600000000, 0.677202680000000 ] mass: 10.811000 reduced_to: 11 - symbol: B # 20 coordinates: [ 0.832722890000000, 0.506412600000000, 0.677202680000000 ] mass: 10.811000 reduced_to: 11 - symbol: B # 21 coordinates: [ 0.167277110000000, 0.493587400000000, 0.322797320000000 ] mass: 10.811000 reduced_to: 13 - symbol: B # 22 coordinates: [ 0.667277110000000, 0.493587400000000, 0.322797320000000 ] mass: 10.811000 reduced_to: 13 - symbol: B # 23 coordinates: [ 0.332722890000000, 0.493587400000000, 0.177202680000000 ] mass: 10.811000 reduced_to: 15 - symbol: B # 24 coordinates: [ 0.832722890000000, 0.493587400000000, 0.177202680000000 ] mass: 10.811000 reduced_to: 15 - symbol: O # 25 coordinates: [ 0.172481890000000, 0.328183830000000, 0.341898090000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.672481890000000, 0.328183830000000, 0.341898090000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.172481890000000, 0.671816170000000, 0.841898090000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.672481890000000, 0.671816170000000, 0.841898090000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 29 coordinates: [ 0.334014500000000, 0.089509390000000, 0.370915440000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.834014500000000, 0.089509390000000, 0.370915440000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 31 coordinates: [ 0.165985500000000, 0.089509390000000, 0.129084560000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.665985500000000, 0.089509390000000, 0.129084560000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 33 coordinates: [ 0.165985500000000, 0.910490610000000, 0.629084560000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.665985500000000, 0.910490610000000, 0.629084560000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.334014500000000, 0.910490610000000, 0.870915440000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.834014500000000, 0.910490610000000, 0.870915440000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 37 coordinates: [ 0.250000000000000, 0.574592960000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.750000000000000, 0.574592960000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.250000000000000, 0.425407040000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.750000000000000, 0.425407040000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 41 coordinates: [ 0.327518110000000, 0.671816170000000, 0.658101910000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.827518110000000, 0.671816170000000, 0.658101910000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.327518110000000, 0.328183830000000, 0.158101910000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.827518110000000, 0.328183830000000, 0.158101910000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 45 coordinates: [ 0.422481890000000, 0.828183830000000, 0.341898090000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 46 coordinates: [ 0.922481890000000, 0.828183830000000, 0.341898090000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 47 coordinates: [ 0.422481890000000, 0.171816170000000, 0.841898090000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 48 coordinates: [ 0.922481890000000, 0.171816170000000, 0.841898090000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 49 coordinates: [ 0.084014500000000, 0.589509390000000, 0.370915440000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 50 coordinates: [ 0.584014500000000, 0.589509390000000, 0.370915440000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 51 coordinates: [ 0.415985500000000, 0.589509390000000, 0.129084560000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 52 coordinates: [ 0.915985500000000, 0.589509390000000, 0.129084560000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 53 coordinates: [ 0.415985500000000, 0.410490610000000, 0.629084560000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 54 coordinates: [ 0.915985500000000, 0.410490610000000, 0.629084560000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 55 coordinates: [ 0.084014500000000, 0.410490610000000, 0.870915440000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 56 coordinates: [ 0.584014500000000, 0.410490610000000, 0.870915440000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 57 coordinates: [ 0.000000000000000, 0.074592960000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 58 coordinates: [ 0.500000000000000, 0.074592960000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 59 coordinates: [ 0.000000000000000, 0.925407040000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 60 coordinates: [ 0.500000000000000, 0.925407040000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 61 coordinates: [ 0.077518110000000, 0.171816170000000, 0.658101910000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 62 coordinates: [ 0.577518110000000, 0.171816170000000, 0.658101910000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 63 coordinates: [ 0.077518110000000, 0.828183830000000, 0.158101910000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 64 coordinates: [ 0.577518110000000, 0.828183830000000, 0.158101910000000 ] mass: 15.999400 reduced_to: 43 - symbol: Na # 65 coordinates: [ 0.243130105000000, 0.194236900000000, 0.926154800000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 66 coordinates: [ 0.743130105000000, 0.194236900000000, 0.926154800000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 67 coordinates: [ 0.256869895000000, 0.194236900000000, 0.573845200000000 ] mass: 22.989769 reduced_to: 67 - symbol: Na # 68 coordinates: [ 0.756869895000000, 0.194236900000000, 0.573845200000000 ] mass: 22.989769 reduced_to: 67 - symbol: Na # 69 coordinates: [ 0.256869895000000, 0.805763100000000, 0.073845200000000 ] mass: 22.989769 reduced_to: 69 - symbol: Na # 70 coordinates: [ 0.756869895000000, 0.805763100000000, 0.073845200000000 ] mass: 22.989769 reduced_to: 69 - symbol: Na # 71 coordinates: [ 0.243130105000000, 0.805763100000000, 0.426154800000000 ] mass: 22.989769 reduced_to: 71 - symbol: Na # 72 coordinates: [ 0.743130105000000, 0.805763100000000, 0.426154800000000 ] mass: 22.989769 reduced_to: 71 - symbol: Na # 73 coordinates: [ 0.493130105000000, 0.694236900000000, 0.926154800000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 74 coordinates: [ 0.993130105000000, 0.694236900000000, 0.926154800000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 75 coordinates: [ 0.006869895000000, 0.694236900000000, 0.573845200000000 ] mass: 22.989769 reduced_to: 67 - symbol: Na # 76 coordinates: [ 0.506869895000000, 0.694236900000000, 0.573845200000000 ] mass: 22.989769 reduced_to: 67 - symbol: Na # 77 coordinates: [ 0.006869895000000, 0.305763100000000, 0.073845200000000 ] mass: 22.989769 reduced_to: 69 - symbol: Na # 78 coordinates: [ 0.506869895000000, 0.305763100000000, 0.073845200000000 ] mass: 22.989769 reduced_to: 69 - symbol: Na # 79 coordinates: [ 0.493130105000000, 0.305763100000000, 0.426154800000000 ] mass: 22.989769 reduced_to: 71 - symbol: Na # 80 coordinates: [ 0.993130105000000, 0.305763100000000, 0.426154800000000 ] mass: 22.989769 reduced_to: 71displacements:- atom: 1 displacement: [ 0.0099988925294862, 0.0000000000000000, -0.0001488226588418 ] forces: - [ -0.1593589500000000, 0.0007156700000000, 0.0106764400000000 ] - [ 0.0039030400000000, -0.0000108200000000, 0.0008173200000000 ] - [ -0.0020203300000000, 0.0000101400000000, -0.0004199400000000 ] - [ 0.0018028200000000, 0.0000090300000000, 0.0007376400000000 ] - [ 0.0024350200000000, -0.0005028900000000, 0.0006083000000000 ] - [ 0.0024160200000000, 0.0004775400000000, 0.0006101600000000 ] - [ 0.0003540500000000, 0.0010095400000000, 0.0001759600000000 ] - [ 0.0003515800000000, -0.0009893400000000, 0.0001737900000000 ] - [ 0.0154040700000000, 0.0161657500000000, 0.0005687500000000 ] - [ 0.0065192100000000, -0.0014273600000000, -0.0038861300000000 ] - [ 0.0152179100000000, -0.0157480100000000, 0.0005524600000000 ] - [ 0.0063169500000000, 0.0017111100000000, -0.0037615400000000 ] - [ -0.0011565000000000, 0.0016028200000000, 0.0003484300000000 ] - [ 0.0017759800000000, -0.0013325600000000, 0.0002805200000000 ] - [ -0.0013787300000000, -0.0018634600000000, 0.0004987000000000 ] - [ 0.0015445600000000, 0.0010682800000000, 0.0004232000000000 ] - [ -0.0058059600000000, 0.0249493300000000, 0.0059867200000000 ] - [ 0.0037579900000000, -0.0001597500000000, -0.0014265100000000 ] - [ -0.0059867000000000, -0.0246979000000000, 0.0060827100000000 ] - [ 0.0035364100000000, 0.0004169700000000, -0.0012814900000000 ] - [ -0.0027024000000000, 0.0000749600000000, -0.0005402300000000 ] - [ 0.0020387900000000, -0.0004646000000000, -0.0006006500000000 ] - [ -0.0029307200000000, -0.0003425700000000, -0.0003967500000000 ] - [ 0.0018157200000000, 0.0001981200000000, -0.0004548400000000 ] - [ 0.0014664100000000, 0.0000881900000000, 0.0001230100000000 ] - [ -0.0011486600000000, 0.0002173000000000, 0.0000662900000000 ] - [ 0.0426671300000000, 0.0112237100000000, -0.0157863200000000 ] - [ -0.0026727300000000, 0.0000075600000000, 0.0000280400000000 ] - [ 0.0023505100000000, -0.0008810400000000, 0.0002369700000000 ] - [ -0.0017866900000000, 0.0006266200000000, -0.0007111200000000 ] - [ 0.0023224900000000, 0.0006653800000000, 0.0004543600000000 ] - [ -0.0018078600000000, -0.0008400200000000, -0.0004944600000000 ] - [ 0.0273692500000000, -0.0076810100000000, 0.0087286800000000 ] - [ -0.0043963400000000, 0.0014640500000000, 0.0008186600000000 ] - [ 0.0278965500000000, 0.0084843700000000, 0.0091362000000000 ] - [ -0.0043662200000000, -0.0012520100000000, 0.0005952100000000 ] - [ 0.0023982300000000, -0.0004784400000000, 0.0007519900000000 ] - [ -0.0019170600000000, -0.0004781200000000, 0.0004938700000000 ] - [ 0.0160563200000000, 0.0004986600000000, -0.0095631400000000 ] - [ -0.0034440400000000, 0.0004800400000000, 0.0015344000000000 ] - [ 0.0437512200000000, -0.0127550300000000, -0.0169839700000000 ] - [ -0.0027052600000000, -0.0001371200000000, -0.0000614600000000 ] - [ 0.0014317800000000, 0.0000489200000000, 0.0000329400000000 ] - [ -0.0011845400000000, -0.0000805700000000, -0.0000264700000000 ] - [ 0.0002194900000000, -0.0007662300000000, 0.0012101600000000 ] - [ -0.0011635500000000, 0.0003684600000000, -0.0010577500000000 ] - [ -0.0024735500000000, -0.0073758600000000, 0.0006889700000000 ] - [ -0.0023311400000000, 0.0010723600000000, 0.0011701100000000 ] - [ 0.0018255800000000, -0.0015049700000000, -0.0010278200000000 ] - [ -0.0014309600000000, 0.0006429000000000, 0.0004507300000000 ] - [ 0.0018078800000000, 0.0012925700000000, -0.0008103600000000 ] - [ -0.0014569300000000, -0.0008562000000000, 0.0006659800000000 ] - [ -0.0032781000000000, 0.0075608100000000, -0.0002641700000000 ] - [ -0.0028729300000000, 0.0009997300000000, -0.0003686100000000 ] - [ -0.0032700800000000, -0.0073847700000000, -0.0004929500000000 ] - [ -0.0028436000000000, -0.0007785300000000, -0.0005872100000000 ] - [ -0.0002005000000000, 0.0000042300000000, -0.0004750300000000 ] - [ -0.0001970300000000, -0.0009633500000000, -0.0004717200000000 ] - [ -0.0074753500000000, 0.0026994800000000, 0.0021171700000000 ] - [ -0.0074702100000000, -0.0017782800000000, 0.0020945200000000 ] - [ -0.0025351900000000, 0.0072854700000000, 0.0006293800000000 ] - [ -0.0023635700000000, -0.0012255300000000, 0.0010837800000000 ] - [ 0.0001820200000000, 0.0008985100000000, 0.0011115600000000 ] - [ -0.0011953000000000, -0.0002356600000000, -0.0011488800000000 ] - [ -0.0035104800000000, 0.0014749900000000, -0.0007967800000000 ] - [ 0.0018378300000000, 0.0000874900000000, 0.0001449200000000 ] - [ -0.0037071100000000, -0.0011630800000000, -0.0005935100000000 ] - [ 0.0016474400000000, 0.0002322600000000, 0.0003420000000000 ] - [ -0.0049334600000000, -0.0020635000000000, -0.0022534100000000 ] - [ 0.0013433100000000, -0.0000729800000000, 0.0003580900000000 ] - [ -0.0047601300000000, 0.0017423600000000, -0.0024211500000000 ] - [ 0.0015356500000000, -0.0002452100000000, 0.0001554800000000 ] - [ 0.0052265200000000, -0.0023282000000000, 0.0045030800000000 ] - [ 0.0037736600000000, 0.0007084800000000, -0.0019783900000000 ] - [ 0.0049883600000000, 0.0026244300000000, 0.0046454400000000 ] - [ 0.0036000800000000, -0.0004041900000000, -0.0017982100000000 ] - [ 0.0002950100000000, 0.0000203300000000, -0.0008569900000000 ] - [ 0.0001876400000000, 0.0003143900000000, 0.0010700400000000 ] - [ 0.0004849000000000, -0.0003378200000000, -0.0010576500000000 ] - [ 0.0003834800000000, -0.0006363200000000, 0.0008724700000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, -0.1694550200000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0015690200000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0022391000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0010455500000000, 0.0000000000000000 ] - [ 0.0005450200000000, 0.0059458000000000, 0.0036575800000000 ] - [ -0.0005450200000000, 0.0059458000000000, -0.0036575800000000 ] - [ 0.0009928300000000, -0.0018393200000000, -0.0004255900000000 ] - [ -0.0009928300000000, -0.0018393200000000, 0.0004255900000000 ] - [ 0.0208656400000000, 0.0183871900000000, -0.0037179500000000 ] - [ -0.0035023100000000, 0.0026520300000000, 0.0020753300000000 ] - [ -0.0208656400000000, 0.0183871900000000, 0.0037179500000000 ] - [ 0.0035023100000000, 0.0026520300000000, -0.0020753300000000 ] - [ 0.0002443300000000, -0.0019917600000000, 0.0004014100000000 ] - [ -0.0003885100000000, 0.0000600900000000, -0.0009272700000000 ] - [ -0.0002443300000000, -0.0019917600000000, -0.0004014100000000 ] - [ 0.0003885100000000, 0.0000600900000000, 0.0009272700000000 ] - [ 0.0122851900000000, 0.0287474000000000, -0.0052790100000000 ] - [ -0.0007770500000000, -0.0005374900000000, -0.0001193000000000 ] - [ -0.0122851900000000, 0.0287474000000000, 0.0052790100000000 ] - [ 0.0007770500000000, -0.0005374900000000, 0.0001193000000000 ] - [ 0.0011788100000000, 0.0015244400000000, 0.0005958800000000 ] - [ -0.0005582900000000, 0.0006002500000000, 0.0001575300000000 ] - [ -0.0011788100000000, 0.0015244400000000, -0.0005958800000000 ] - [ 0.0005582900000000, 0.0006002500000000, -0.0001575300000000 ] - [ -0.0003056800000000, -0.0017845500000000, -0.0002200700000000 ] - [ 0.0002629600000000, -0.0006870900000000, -0.0000668800000000 ] - [ 0.0114527800000000, 0.0309011500000000, -0.0103558400000000 ] - [ 0.0003766900000000, 0.0009320800000000, 0.0002134900000000 ] - [ -0.0007748800000000, -0.0007390200000000, 0.0008216300000000 ] - [ 0.0002685600000000, -0.0004975700000000, 0.0001998400000000 ] - [ 0.0007748800000000, -0.0007390200000000, -0.0008216300000000 ] - [ -0.0002685600000000, -0.0004975700000000, -0.0001998400000000 ] - [ -0.0072217200000000, 0.0284558100000000, -0.0143351200000000 ] - [ -0.0013726800000000, 0.0008274900000000, 0.0009968800000000 ] - [ 0.0072217200000000, 0.0284558100000000, 0.0143351200000000 ] - [ 0.0013726800000000, 0.0008274900000000, -0.0009968800000000 ] - [ 0.0000000000000000, -0.0011715300000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0004622200000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0090513000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0005044600000000, 0.0000000000000000 ] - [ -0.0114527800000000, 0.0309011500000000, 0.0103558400000000 ] - [ -0.0003766900000000, 0.0009320800000000, -0.0002134900000000 ] - [ 0.0003056800000000, -0.0017845500000000, 0.0002200700000000 ] - [ -0.0002629600000000, -0.0006870900000000, 0.0000668800000000 ] - [ 0.0003211100000000, 0.0020991900000000, -0.0009099000000000 ] - [ 0.0003183100000000, 0.0009259500000000, 0.0011959200000000 ] - [ -0.0030653300000000, -0.0103639200000000, 0.0014301700000000 ] - [ 0.0003442200000000, -0.0027492700000000, -0.0008429400000000 ] - [ -0.0012668700000000, 0.0006127200000000, -0.0013597000000000 ] - [ 0.0010509000000000, -0.0000285500000000, -0.0005066000000000 ] - [ 0.0012668700000000, 0.0006127200000000, 0.0013597000000000 ] - [ -0.0010509000000000, -0.0000285500000000, 0.0005066000000000 ] - [ 0.0069821800000000, -0.0102448800000000, -0.0009496800000000 ] - [ -0.0009453000000000, -0.0009348000000000, -0.0007833500000000 ] - [ -0.0069821800000000, -0.0102448800000000, 0.0009496800000000 ] - [ 0.0009453000000000, -0.0009348000000000, 0.0007833500000000 ] - [ -0.0000900700000000, -0.0002278400000000, 0.0007537900000000 ] - [ 0.0000900700000000, -0.0002278400000000, -0.0007537900000000 ] - [ 0.0080782300000000, 0.0009845800000000, -0.0054956400000000 ] - [ -0.0080782300000000, 0.0009845800000000, 0.0054956400000000 ] - [ 0.0030653300000000, -0.0103639200000000, -0.0014301700000000 ] - [ -0.0003442200000000, -0.0027492700000000, 0.0008429400000000 ] - [ -0.0003211100000000, 0.0020991900000000, 0.0009099000000000 ] - [ -0.0003183100000000, 0.0009259500000000, -0.0011959200000000 ] - [ -0.0010277700000000, 0.0059676200000000, 0.0011349700000000 ] - [ 0.0002596700000000, 0.0007294100000000, -0.0000407400000000 ] - [ 0.0010277700000000, 0.0059676200000000, -0.0011349700000000 ] - [ -0.0002596700000000, 0.0007294100000000, 0.0000407400000000 ] - [ -0.0019968500000000, -0.0051233100000000, 0.0005387600000000 ] - [ 0.0000782300000000, -0.0006637000000000, 0.0001043600000000 ] - [ 0.0019968500000000, -0.0051233100000000, -0.0005387600000000 ] - [ -0.0000782300000000, -0.0006637000000000, -0.0001043600000000 ] - [ -0.0023025200000000, -0.0034001400000000, -0.0024481700000000 ] - [ 0.0027370300000000, -0.0017377100000000, -0.0005302500000000 ] - [ 0.0023025200000000, -0.0034001400000000, 0.0024481700000000 ] - [ -0.0027370300000000, -0.0017377100000000, 0.0005302500000000 ] - [ 0.0006300300000000, 0.0009836400000000, -0.0004343500000000 ] - [ -0.0002193800000000, 0.0011740700000000, 0.0004684400000000 ] - [ -0.0006300300000000, 0.0009836400000000, 0.0004343500000000 ] - [ 0.0002193800000000, 0.0011740700000000, -0.0004684400000000 ]- atom: 1 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, 0.1698846400000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0015483900000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0022190700000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0010260000000000, 0.0000000000000000 ] - [ -0.0005441600000000, -0.0059631100000000, -0.0036481000000000 ] - [ 0.0005441600000000, -0.0059631100000000, 0.0036481000000000 ] - [ -0.0009933200000000, 0.0018607400000000, 0.0004244900000000 ] - [ 0.0009933200000000, 0.0018607400000000, -0.0004244900000000 ] - [ -0.0205175100000000, -0.0180676300000000, 0.0036755000000000 ] - [ 0.0037225700000000, -0.0023835600000000, -0.0022196100000000 ] - [ 0.0205175100000000, -0.0180676300000000, -0.0036755000000000 ] - [ -0.0037225700000000, -0.0023835600000000, 0.0022196100000000 ] - [ -0.0000159500000000, 0.0017224400000000, -0.0005495900000000 ] - [ 0.0006158100000000, -0.0003258900000000, 0.0007840100000000 ] - [ 0.0000159500000000, 0.0017224400000000, 0.0005495900000000 ] - [ -0.0006158100000000, -0.0003258900000000, -0.0007840100000000 ] - [ -0.0122995500000000, -0.0286205800000000, 0.0053060800000000 ] - [ 0.0010022400000000, 0.0008045900000000, -0.0000272500000000 ] - [ 0.0122995500000000, -0.0286205800000000, -0.0053060800000000 ] - [ -0.0010022400000000, 0.0008045900000000, 0.0000272500000000 ] - [ -0.0009482800000000, -0.0017862500000000, -0.0007425600000000 ] - [ 0.0007827900000000, -0.0008650300000000, -0.0003032100000000 ] - [ 0.0009482800000000, -0.0017862500000000, 0.0007425600000000 ] - [ -0.0007827900000000, -0.0008650300000000, 0.0003032100000000 ] - [ 0.0003386400000000, 0.0019182000000000, 0.0003158100000000 ] - [ -0.0002294400000000, 0.0008234400000000, 0.0001604600000000 ] - [ -0.0125302500000000, -0.0320100000000000, 0.0113521000000000 ] - [ -0.0003425600000000, -0.0010689500000000, -0.0001197400000000 ] - [ 0.0007975000000000, 0.0005267600000000, -0.0010332500000000 ] - [ -0.0002429600000000, 0.0002838600000000, -0.0004155800000000 ] - [ -0.0007975000000000, 0.0005267600000000, 0.0010332500000000 ] - [ 0.0002429600000000, 0.0002838600000000, 0.0004155800000000 ] - [ 0.0063251300000000, -0.0273848300000000, 0.0135061000000000 ] - [ 0.0013458300000000, -0.0006132300000000, -0.0007800000000000 ] - [ -0.0063251300000000, -0.0273848300000000, -0.0135061000000000 ] - [ -0.0013458300000000, -0.0006132300000000, 0.0007800000000000 ] - [ 0.0000000000000000, 0.0002092200000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0004970000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0099726900000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0004544900000000, 0.0000000000000000 ] - [ 0.0125302500000000, -0.0320100000000000, -0.0113521000000000 ] - [ 0.0003425600000000, -0.0010689500000000, 0.0001197400000000 ] - [ -0.0003386400000000, 0.0019182000000000, -0.0003158100000000 ] - [ 0.0002294400000000, 0.0008234400000000, -0.0001604600000000 ] - [ -0.0002872500000000, -0.0019622600000000, 0.0010032500000000 ] - [ -0.0002856200000000, -0.0007900600000000, -0.0011029300000000 ] - [ 0.0030929700000000, 0.0102681800000000, -0.0013703800000000 ] - [ -0.0003118300000000, 0.0026101900000000, 0.0009351100000000 ] - [ 0.0012913500000000, -0.0008293400000000, 0.0011477200000000 ] - [ -0.0010246500000000, -0.0001862400000000, 0.0002898500000000 ] - [ -0.0012913500000000, -0.0008293400000000, -0.0011477200000000 ] - [ 0.0010246500000000, -0.0001862400000000, -0.0002898500000000 ] - [ -0.0069946700000000, 0.0103966700000000, 0.0011866400000000 ] - [ 0.0009217100000000, 0.0011475500000000, 0.0009976500000000 ] - [ 0.0069946700000000, 0.0103966700000000, -0.0011866400000000 ] - [ -0.0009217100000000, 0.0011475500000000, -0.0009976500000000 ] - [ 0.0000906500000000, -0.0007303800000000, -0.0007556000000000 ] - [ -0.0000906500000000, -0.0007303800000000, 0.0007556000000000 ] - [ -0.0080649600000000, -0.0000311900000000, 0.0054870500000000 ] - [ 0.0080649600000000, -0.0000311900000000, -0.0054870500000000 ] - [ -0.0030929700000000, 0.0102681800000000, 0.0013703800000000 ] - [ 0.0003118300000000, 0.0026101900000000, -0.0009351100000000 ] - [ 0.0002872500000000, -0.0019622600000000, -0.0010032500000000 ] - [ 0.0002856200000000, -0.0007900600000000, 0.0011029300000000 ] - [ 0.0012164900000000, -0.0056247200000000, -0.0013158800000000 ] - [ -0.0000668900000000, -0.0004065500000000, -0.0001620600000000 ] - [ -0.0012164900000000, -0.0056247200000000, 0.0013158800000000 ] - [ 0.0000668900000000, -0.0004065500000000, 0.0001620600000000 ] - [ 0.0018088200000000, 0.0047922600000000, -0.0003721500000000 ] - [ -0.0002706500000000, 0.0003400900000000, 0.0000986700000000 ] - [ -0.0018088200000000, 0.0047922600000000, 0.0003721500000000 ] - [ 0.0002706500000000, 0.0003400900000000, -0.0000986700000000 ] - [ 0.0024882500000000, 0.0037355600000000, 0.0022395600000000 ] - [ -0.0025409500000000, 0.0020603300000000, 0.0003257700000000 ] - [ -0.0024882500000000, 0.0037355600000000, -0.0022395600000000 ] - [ 0.0025409500000000, 0.0020603300000000, -0.0003257700000000 ] - [ -0.0008226400000000, -0.0013064000000000, 0.0006370800000000 ] - [ 0.0000281100000000, -0.0014983400000000, -0.0002640000000000 ] - [ 0.0008226400000000, -0.0013064000000000, -0.0006370800000000 ] - [ -0.0000281100000000, -0.0014983400000000, 0.0002640000000000 ]- atom: 1 displacement: [ -0.0015680908453665, 0.0000000000000000, 0.0098762893386473 ] forces: - [ 0.0332240400000000, 0.0003836000000000, -0.1551097000000000 ] - [ 0.0001966800000000, -0.0000094200000000, 0.0001158100000000 ] - [ -0.0000621300000000, 0.0000120900000000, 0.0023829700000000 ] - [ 0.0004530100000000, 0.0000093300000000, 0.0004614500000000 ] - [ 0.0001756400000000, -0.0035351100000000, -0.0034400100000000 ] - [ 0.0001643100000000, 0.0035095400000000, -0.0034426700000000 ] - [ 0.0001421100000000, -0.0005656500000000, 0.0020785600000000 ] - [ 0.0001550700000000, 0.0005856000000000, 0.0020816300000000 ] - [ 0.0131111900000000, 0.0068121000000000, -0.0108577100000000 ] - [ 0.0018161200000000, -0.0008910500000000, -0.0009791300000000 ] - [ 0.0129840200000000, -0.0066110100000000, -0.0107623900000000 ] - [ 0.0015838500000000, 0.0011562200000000, -0.0008246800000000 ] - [ -0.0018776900000000, -0.0004484000000000, 0.0015905800000000 ] - [ 0.0004744900000000, -0.0010789500000000, 0.0007292500000000 ] - [ -0.0021158500000000, 0.0001949300000000, 0.0017438000000000 ] - [ 0.0002533600000000, 0.0008152900000000, 0.0008670600000000 ] - [ 0.0044784700000000, -0.0216916400000000, -0.0049749800000000 ] - [ -0.0002154300000000, 0.0001286900000000, -0.0002786900000000 ] - [ 0.0042889300000000, 0.0219916100000000, -0.0048676500000000 ] - [ -0.0004387600000000, 0.0001361800000000, -0.0001324600000000 ] - [ -0.0020665800000000, 0.0006782300000000, 0.0022358400000000 ] - [ 0.0001365100000000, -0.0000592400000000, 0.0000099900000000 ] - [ -0.0022958000000000, -0.0009604900000000, 0.0023812500000000 ] - [ -0.0000905900000000, -0.0002089600000000, 0.0001559500000000 ] - [ 0.0005919800000000, -0.0002803800000000, -0.0012683300000000 ] - [ -0.0000512900000000, -0.0000040300000000, -0.0001091500000000 ] - [ -0.0216995400000000, -0.0123229600000000, 0.0398862800000000 ] - [ 0.0000459400000000, 0.0000551100000000, 0.0003667300000000 ] - [ 0.0012144100000000, 0.0004014800000000, -0.0022156600000000 ] - [ -0.0005177400000000, 0.0002397200000000, -0.0004947800000000 ] - [ 0.0011948300000000, -0.0006250200000000, -0.0020026500000000 ] - [ -0.0005453500000000, -0.0004555900000000, -0.0002743800000000 ] - [ 0.0016348200000000, -0.0080613700000000, 0.0354382000000000 ] - [ -0.0009610000000000, 0.0004067200000000, 0.0005665100000000 ] - [ 0.0024140900000000, 0.0091019100000000, 0.0360039000000000 ] - [ -0.0009382700000000, -0.0001953700000000, 0.0003539100000000 ] - [ 0.0019296400000000, -0.0004757500000000, -0.0027756800000000 ] - [ -0.0000158200000000, -0.0004793700000000, -0.0001141900000000 ] - [ -0.0112035400000000, 0.0004915500000000, 0.0094887700000000 ] - [ -0.0000157300000000, 0.0004802700000000, 0.0000485100000000 ] - [ -0.0205913800000000, 0.0109926500000000, 0.0390067200000000 ] - [ 0.0000107900000000, -0.0001917400000000, 0.0002724900000000 ] - [ 0.0005584400000000, 0.0004237400000000, -0.0013558600000000 ] - [ -0.0000840500000000, 0.0001424000000000, -0.0002008100000000 ] - [ 0.0011658600000000, 0.0001494000000000, -0.0021945700000000 ] - [ -0.0005511800000000, 0.0003865000000000, -0.0011887300000000 ] - [ -0.0047984700000000, -0.0092240800000000, 0.0028030800000000 ] - [ -0.0002574100000000, 0.0011149900000000, 0.0008769600000000 ] - [ -0.0003099900000000, -0.0014322700000000, -0.0028402400000000 ] - [ 0.0000870300000000, -0.0001103900000000, -0.0009968000000000 ] - [ -0.0003435500000000, 0.0012304400000000, -0.0026348900000000 ] - [ 0.0000666700000000, -0.0001016100000000, -0.0007761100000000 ] - [ 0.0032829900000000, -0.0097882600000000, -0.0003765900000000 ] - [ 0.0000040700000000, 0.0008324800000000, 0.0010184200000000 ] - [ 0.0032859200000000, 0.0099661000000000, -0.0006116000000000 ] - [ 0.0000314400000000, -0.0006161300000000, 0.0008053000000000 ] - [ 0.0010183800000000, -0.0006953200000000, -0.0012177400000000 ] - [ 0.0010093200000000, -0.0002673200000000, -0.0012106000000000 ] - [ -0.0066154600000000, -0.0005336800000000, 0.0062719900000000 ] - [ -0.0066072500000000, 0.0014798300000000, 0.0062638200000000 ] - [ -0.0048350400000000, 0.0091242400000000, 0.0027291200000000 ] - [ -0.0002866600000000, -0.0012519700000000, 0.0007806300000000 ] - [ 0.0011454400000000, -0.0000179900000000, -0.0022911200000000 ] - [ -0.0005895600000000, -0.0002534200000000, -0.0012767700000000 ] - [ -0.0009955200000000, 0.0021499300000000, -0.0006768700000000 ] - [ 0.0003627000000000, 0.0002193700000000, -0.0001275800000000 ] - [ -0.0011905900000000, -0.0018190300000000, -0.0004641000000000 ] - [ 0.0001709600000000, 0.0001027900000000, 0.0000771600000000 ] - [ -0.0016578800000000, 0.0002667400000000, 0.0123532600000000 ] - [ 0.0002055800000000, -0.0001772300000000, 0.0001947300000000 ] - [ -0.0014442500000000, -0.0005812500000000, 0.0119617100000000 ] - [ 0.0003985600000000, -0.0001451800000000, -0.0000058800000000 ] - [ 0.0035868600000000, -0.0021854500000000, -0.0014653800000000 ] - [ -0.0029620100000000, 0.0005886200000000, 0.0005618000000000 ] - [ 0.0033876000000000, 0.0025121700000000, -0.0012442800000000 ] - [ -0.0031434500000000, -0.0002717400000000, 0.0007696000000000 ] - [ -0.0006771700000000, -0.0004233400000000, 0.0007978000000000 ] - [ 0.0004509200000000, 0.0001378400000000, 0.0005736500000000 ] - [ -0.0004832600000000, 0.0001017100000000, 0.0006001900000000 ] - [ 0.0006421800000000, -0.0004649600000000, 0.0003760300000000 ]- atom: 9 displacement: [ 0.0099988925294862, 0.0000000000000000, -0.0001488226588418 ] forces: - [ 0.0154938700000000, 0.0206143800000000, 0.0157960000000000 ] - [ 0.0065154700000000, -0.0036542300000000, 0.0027627500000000 ] - [ -0.0012988500000000, -0.0001099800000000, -0.0022500700000000 ] - [ 0.0016620900000000, 0.0005011600000000, 0.0006199700000000 ] - [ 0.0036671700000000, -0.0008918200000000, 0.0002575500000000 ] - [ -0.0060050100000000, 0.0123780800000000, 0.0035597200000000 ] - [ 0.0019395600000000, 0.0006814800000000, 0.0003292600000000 ] - [ -0.0028527000000000, -0.0010427200000000, -0.0026978500000000 ] - [ -0.4108648900000000, -0.0522705700000000, 0.1262544200000000 ] - [ 0.0068914300000000, 0.0008322700000000, -0.0024660600000000 ] - [ 0.0090271100000000, -0.0032557200000000, -0.0018000700000000 ] - [ 0.0475469400000000, 0.0108195300000000, -0.0265462400000000 ] - [ -0.0021217500000000, 0.0006807800000000, -0.0028516100000000 ] - [ 0.0033233400000000, -0.0008305200000000, -0.0007786000000000 ] - [ 0.0032038300000000, 0.0005273800000000, -0.0011889500000000 ] - [ -0.0040945100000000, -0.0010137100000000, 0.0023411400000000 ] - [ -0.0000456900000000, 0.0058648600000000, 0.0007925100000000 ] - [ -0.0000740700000000, -0.0033747700000000, -0.0001601000000000 ] - [ -0.0046405500000000, 0.0044117400000000, 0.0011859900000000 ] - [ 0.0036099700000000, -0.0009574300000000, -0.0014689000000000 ] - [ 0.0006615000000000, -0.0000958200000000, -0.0002330300000000 ] - [ 0.0006470800000000, 0.0005990000000000, -0.0005655800000000 ] - [ -0.0000749400000000, 0.0004158900000000, -0.0004177600000000 ] - [ 0.0016194700000000, 0.0003933400000000, -0.0001976000000000 ] - [ 0.0000706900000000, 0.0002087900000000, 0.0002817500000000 ] - [ -0.0004505900000000, -0.0006278900000000, 0.0008099200000000 ] - [ -0.0048598600000000, -0.0071716100000000, -0.0014027600000000 ] - [ -0.0024360900000000, 0.0047957600000000, -0.0016487600000000 ] - [ 0.0028796100000000, -0.0010405200000000, 0.0015251400000000 ] - [ -0.0027668200000000, 0.0006526800000000, 0.0002228100000000 ] - [ -0.0025253200000000, 0.0003009300000000, 0.0032600000000000 ] - [ 0.0000486400000000, -0.0001912300000000, -0.0031293200000000 ] - [ -0.0089502500000000, 0.0011563400000000, -0.0063316200000000 ] - [ -0.0148905200000000, 0.0054575200000000, 0.0040918100000000 ] - [ 0.1785595700000000, 0.0944622400000000, -0.0547786800000000 ] - [ -0.0057484800000000, -0.0014356000000000, -0.0010742400000000 ] - [ -0.0000459600000000, -0.0005635800000000, 0.0006242600000000 ] - [ -0.0011828400000000, -0.0006899400000000, 0.0003546800000000 ] - [ 0.0031958200000000, -0.0011961700000000, -0.0011273400000000 ] - [ -0.0026710400000000, 0.0007022100000000, 0.0008772600000000 ] - [ 0.0056271700000000, -0.0062832600000000, -0.0056370700000000 ] - [ -0.0029971000000000, 0.0014466600000000, 0.0002450100000000 ] - [ 0.0007809400000000, 0.0001418500000000, 0.0007233300000000 ] - [ -0.0012473000000000, -0.0003948000000000, -0.0002732700000000 ] - [ 0.0020906200000000, 0.0002140800000000, 0.0032939300000000 ] - [ -0.0018214800000000, 0.0002709900000000, -0.0001406800000000 ] - [ 0.0592567500000000, 0.0043459400000000, -0.0061817700000000 ] - [ -0.0030538900000000, -0.0004206700000000, 0.0002894000000000 ] - [ -0.0009935500000000, -0.0002667500000000, -0.0006576800000000 ] - [ 0.0007642700000000, 0.0002582400000000, 0.0015617400000000 ] - [ 0.0020902500000000, -0.0014704000000000, 0.0028601700000000 ] - [ -0.0019520900000000, -0.0008293000000000, -0.0002273700000000 ] - [ 0.0052658600000000, -0.0038295200000000, 0.0000307500000000 ] - [ -0.0033201100000000, 0.0016593400000000, 0.0001464800000000 ] - [ -0.0023515000000000, -0.0017376300000000, -0.0000838600000000 ] - [ 0.0034942300000000, 0.0012435800000000, -0.0014703300000000 ] - [ -0.0030382500000000, -0.0003516300000000, 0.0009957500000000 ] - [ 0.0027471800000000, -0.0006798100000000, 0.0010807100000000 ] - [ -0.0062934800000000, 0.0007588400000000, 0.0026671600000000 ] - [ 0.1310688200000000, -0.0510244200000000, -0.0527729100000000 ] - [ -0.0033370300000000, 0.0025405200000000, -0.0004762200000000 ] - [ -0.0042787100000000, -0.0170847100000000, 0.0046515900000000 ] - [ -0.0019426600000000, -0.0005478200000000, 0.0006200200000000 ] - [ 0.0027797200000000, 0.0011290500000000, -0.0005540300000000 ] - [ 0.0060471400000000, -0.0097429100000000, -0.0036725200000000 ] - [ 0.0028247700000000, 0.0017460600000000, 0.0017019500000000 ] - [ -0.0016401900000000, -0.0029674000000000, 0.0038802200000000 ] - [ 0.0027649800000000, 0.0011388100000000, -0.0006698000000000 ] - [ 0.0033851100000000, 0.0027597700000000, -0.0056255000000000 ] - [ 0.0014765100000000, -0.0007062500000000, 0.0018017600000000 ] - [ -0.0015522400000000, -0.0000144700000000, 0.0006224700000000 ] - [ 0.0016670700000000, -0.0008115300000000, -0.0014780100000000 ] - [ -0.0081833200000000, -0.0034939200000000, 0.0038643800000000 ] - [ 0.0024304200000000, 0.0003055500000000, -0.0000685800000000 ] - [ 0.0018635600000000, 0.0009118400000000, 0.0007736500000000 ] - [ -0.0014543300000000, -0.0049393900000000, -0.0034417400000000 ] - [ 0.0012145600000000, -0.0003431000000000, 0.0000708300000000 ] - [ -0.0019453800000000, 0.0004466600000000, 0.0006467900000000 ] - [ -0.0014280900000000, 0.0010517500000000, -0.0023208700000000 ] - [ 0.0012283700000000, -0.0004724100000000, 0.0003923100000000 ]- atom: 9 displacement: [ -0.0099988925294862, 0.0000000000000000, 0.0001488226588418 ] forces: - [ -0.0155829700000000, -0.0208742700000000, -0.0158841800000000 ] - [ -0.0065176400000000, 0.0036338600000000, -0.0027763400000000 ] - [ 0.0013167600000000, 0.0001360400000000, 0.0022587200000000 ] - [ -0.0016666300000000, -0.0004775800000000, -0.0006213100000000 ] - [ -0.0036747700000000, 0.0008861600000000, -0.0002522400000000 ] - [ 0.0058610100000000, -0.0123598000000000, -0.0035811700000000 ] - [ -0.0019400700000000, -0.0006665600000000, -0.0003305300000000 ] - [ 0.0028466800000000, 0.0010645300000000, 0.0026931100000000 ] - [ 0.4119076600000000, 0.0668105200000000, -0.1249981800000000 ] - [ -0.0066859900000000, -0.0005586900000000, 0.0023263500000000 ] - [ -0.0093142300000000, 0.0035569300000000, 0.0019562100000000 ] - [ -0.0473927100000000, -0.0107660600000000, 0.0262214900000000 ] - [ 0.0023521200000000, -0.0009419900000000, 0.0027047100000000 ] - [ -0.0031058000000000, 0.0005663200000000, 0.0006334900000000 ] - [ -0.0034329400000000, -0.0008008000000000, 0.0013367800000000 ] - [ 0.0038280200000000, 0.0007512100000000, -0.0022079700000000 ] - [ 0.0002813200000000, -0.0056102400000000, -0.0009497100000000 ] - [ 0.0002802800000000, 0.0036228300000000, 0.0000220100000000 ] - [ 0.0044489400000000, -0.0042051300000000, -0.0010399500000000 ] - [ -0.0038397000000000, 0.0012222600000000, 0.0016167400000000 ] - [ -0.0004257300000000, -0.0001729400000000, 0.0000831100000000 ] - [ -0.0004313600000000, -0.0008633900000000, 0.0004211400000000 ] - [ -0.0001372100000000, -0.0006866100000000, 0.0005585900000000 ] - [ -0.0018493600000000, -0.0006592500000000, 0.0003455300000000 ] - [ -0.0000435900000000, -0.0000733400000000, -0.0001915300000000 ] - [ 0.0004923000000000, 0.0007612500000000, -0.0007163200000000 ] - [ 0.0048703400000000, 0.0070428900000000, 0.0014732000000000 ] - [ 0.0024736800000000, -0.0049093500000000, 0.0017410100000000 ] - [ -0.0028683500000000, 0.0008280100000000, -0.0017557400000000 ] - [ 0.0027978900000000, -0.0008683400000000, -0.0004405800000000 ] - [ 0.0025041900000000, -0.0005181300000000, -0.0030621200000000 ] - [ -0.0000536000000000, -0.0000245300000000, 0.0033380900000000 ] - [ 0.0089837200000000, -0.0009392700000000, 0.0066008300000000 ] - [ 0.0149948900000000, -0.0052145900000000, -0.0038851100000000 ] - [ -0.1861844700000000, -0.1017565000000000, 0.0588498600000000 ] - [ 0.0057794900000000, 0.0016524700000000, 0.0008577400000000 ] - [ 0.0000337000000000, -0.0003920100000000, -0.0006195000000000 ] - [ 0.0011902800000000, -0.0002673800000000, -0.0003565600000000 ] - [ -0.0032180600000000, 0.0021659200000000, 0.0011312200000000 ] - [ 0.0026819600000000, 0.0002565700000000, -0.0008833000000000 ] - [ -0.0056773200000000, 0.0062189000000000, 0.0055790900000000 ] - [ 0.0029675200000000, -0.0015821300000000, -0.0003340800000000 ] - [ -0.0008328400000000, -0.0000062600000000, -0.0008091900000000 ] - [ 0.0012165900000000, 0.0005287900000000, 0.0001814800000000 ] - [ -0.0020580600000000, -0.0000871500000000, -0.0032020500000000 ] - [ 0.0018629900000000, -0.0001345000000000, 0.0002348100000000 ] - [ -0.0592612200000000, -0.0064406300000000, 0.0060696200000000 ] - [ 0.0030971400000000, 0.0002786100000000, -0.0002007500000000 ] - [ 0.0010124100000000, 0.0000589600000000, 0.0004441700000000 ] - [ -0.0007343000000000, -0.0004747200000000, -0.0017806300000000 ] - [ -0.0021171900000000, 0.0012555400000000, -0.0026350800000000 ] - [ 0.0019330600000000, 0.0006185000000000, 0.0004445800000000 ] - [ -0.0052950500000000, 0.0041041000000000, 0.0001550900000000 ] - [ 0.0033039300000000, -0.0014507800000000, 0.0000718700000000 ] - [ 0.0023707900000000, 0.0019427900000000, -0.0001314200000000 ] - [ -0.0034302000000000, -0.0010092900000000, 0.0012482500000000 ] - [ 0.0030441900000000, -0.0006048600000000, -0.0009966000000000 ] - [ -0.0027391200000000, -0.0002810300000000, -0.0010674700000000 ] - [ 0.0063188000000000, 0.0001950500000000, -0.0026782500000000 ] - [ -0.1244604600000000, 0.0473965600000000, 0.0477708500000000 ] - [ 0.0033165700000000, -0.0026975200000000, 0.0003886200000000 ] - [ 0.0042486100000000, 0.0169119700000000, -0.0047159800000000 ] - [ 0.0019073400000000, 0.0006874600000000, -0.0007140800000000 ] - [ -0.0028010000000000, -0.0009983000000000, 0.0004655700000000 ] - [ -0.0059118300000000, 0.0101864900000000, 0.0035413800000000 ] - [ -0.0026287800000000, -0.0014185200000000, -0.0018963600000000 ] - [ 0.0014898700000000, 0.0032999700000000, -0.0036913400000000 ] - [ -0.0029572000000000, -0.0008224200000000, 0.0008654800000000 ] - [ -0.0035889400000000, -0.0031129600000000, 0.0058643300000000 ] - [ -0.0016692800000000, 0.0003846300000000, -0.0015978200000000 ] - [ 0.0017587800000000, -0.0003032600000000, -0.0008263700000000 ] - [ -0.0014788400000000, 0.0004941000000000, 0.0012784900000000 ] - [ 0.0083583500000000, 0.0038162200000000, -0.0040550200000000 ] - [ -0.0022405600000000, 0.0000090000000000, -0.0001280100000000 ] - [ -0.0020620600000000, -0.0006030700000000, -0.0005774000000000 ] - [ 0.0012690700000000, 0.0052528400000000, 0.0036289300000000 ] - [ -0.0014079600000000, 0.0000278500000000, 0.0001298000000000 ] - [ 0.0017394300000000, -0.0007815800000000, -0.0004674900000000 ] - [ 0.0016139200000000, -0.0013685400000000, 0.0021199800000000 ] - [ -0.0010371700000000, 0.0001581400000000, -0.0005945700000000 ]- atom: 9 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0159934600000000, 0.0182447500000000, 0.0093374800000000 ] - [ -0.0015923300000000, 0.0025220500000000, -0.0012953200000000 ] - [ -0.0017335500000000, -0.0018566500000000, 0.0000531800000000 ] - [ 0.0012171400000000, 0.0001983600000000, 0.0011512500000000 ] - [ -0.0002909600000000, -0.0006859200000000, -0.0000513100000000 ] - [ 0.0246541500000000, 0.0288643700000000, -0.0182671500000000 ] - [ 0.0003305000000000, 0.0007461200000000, -0.0000241000000000 ] - [ -0.0002203100000000, 0.0016743800000000, -0.0008630900000000 ] - [ -0.0587262600000000, -0.5533506500000001, -0.0220561100000000 ] - [ 0.0007999700000000, -0.0014435300000000, -0.0006298700000000 ] - [ 0.0033029800000000, -0.0052434000000000, -0.0001250200000000 ] - [ -0.0108613800000000, -0.0260145400000000, 0.0074512100000000 ] - [ -0.0006897500000000, -0.0039661900000000, 0.0005214500000000 ] - [ 0.0008105400000000, -0.0007791100000000, -0.0000885600000000 ] - [ 0.0005457900000000, -0.0007679500000000, -0.0004128000000000 ] - [ -0.0009814400000000, -0.0075793000000000, 0.0016336500000000 ] - [ -0.0033702200000000, 0.0065153200000000, 0.0024188800000000 ] - [ 0.0058388100000000, 0.0065128700000000, -0.0022590200000000 ] - [ -0.0044487100000000, 0.0157409200000000, -0.0011370800000000 ] - [ 0.0009713900000000, 0.0017687300000000, -0.0005660400000000 ] - [ -0.0006179000000000, 0.0012803600000000, 0.0001644400000000 ] - [ 0.0000773100000000, 0.0012811600000000, 0.0000790600000000 ] - [ 0.0004407900000000, 0.0051268400000000, 0.0003263800000000 ] - [ 0.0004147700000000, 0.0007962100000000, 0.0001200300000000 ] - [ 0.0009612600000000, -0.0004104500000000, 0.0005468300000000 ] - [ -0.0004341700000000, -0.0006691900000000, -0.0003746700000000 ] - [ -0.0017759200000000, -0.0070137100000000, -0.0009724200000000 ] - [ -0.0003042200000000, -0.0059746400000000, 0.0006074000000000 ] - [ 0.0001618400000000, 0.0019533400000000, 0.0006064600000000 ] - [ -0.0007542600000000, 0.0005473700000000, -0.0007836400000000 ] - [ -0.0001681800000000, 0.0018721500000000, 0.0012981400000000 ] - [ -0.0015871500000000, 0.0027424800000000, -0.0030870800000000 ] - [ -0.0059837200000000, 0.0029065500000000, -0.0056208600000000 ] - [ 0.0084541800000000, 0.0003309900000000, -0.0043122500000000 ] - [ 0.0928977000000000, 0.1265999200000000, -0.0366243300000000 ] - [ 0.0002392200000000, 0.0003029300000000, 0.0007647400000000 ] - [ 0.0007132000000000, -0.0021105200000000, -0.0001910300000000 ] - [ -0.0002095500000000, -0.0010175300000000, -0.0000059600000000 ] - [ 0.0044947100000000, -0.0069979700000000, 0.0011069000000000 ] - [ -0.0024915600000000, -0.0006493700000000, 0.0012036200000000 ] - [ 0.0001790100000000, -0.0137675300000000, -0.0040241500000000 ] - [ 0.0000616500000000, -0.0016514300000000, 0.0001416700000000 ] - [ 0.0016371900000000, -0.0029401600000000, -0.0034304900000000 ] - [ -0.0007243100000000, -0.0004193600000000, -0.0004716400000000 ] - [ 0.0002484000000000, 0.0014686800000000, -0.0007218500000000 ] - [ -0.0003432200000000, 0.0001753600000000, -0.0002423600000000 ] - [ 0.0091453100000000, 0.3039520400000000, 0.0323666600000000 ] - [ -0.0002227300000000, 0.0010812200000000, 0.0001957200000000 ] - [ 0.0002865900000000, -0.0010373900000000, -0.0004873400000000 ] - [ 0.0001702800000000, -0.0013815100000000, -0.0000758200000000 ] - [ -0.0005084800000000, -0.0042948400000000, 0.0012914900000000 ] - [ -0.0004530300000000, -0.0007736200000000, 0.0002023700000000 ] - [ 0.0023098300000000, -0.0128474200000000, 0.0058183500000000 ] - [ -0.0003759700000000, -0.0000489500000000, 0.0002496600000000 ] - [ 0.0009424300000000, -0.0012771700000000, -0.0001556700000000 ] - [ -0.0094533900000000, -0.0103226100000000, 0.0010907500000000 ] - [ -0.0005541300000000, -0.0001277800000000, 0.0002192300000000 ] - [ 0.0004718900000000, 0.0019494700000000, -0.0018357900000000 ] - [ -0.0015070500000000, 0.0013494400000000, 0.0003633200000000 ] - [ -0.0484810400000000, 0.0954784000000000, 0.0320366200000000 ] - [ 0.0006654800000000, 0.0029322100000000, 0.0001963000000000 ] - [ -0.0072077200000000, 0.0163654800000000, 0.0047774600000000 ] - [ -0.0006038800000000, 0.0000945500000000, 0.0004962600000000 ] - [ 0.0018290800000000, 0.0025479600000000, 0.0029693700000000 ] - [ -0.0108778100000000, -0.0023739700000000, 0.0037443100000000 ] - [ 0.0027198300000000, -0.0007806300000000, -0.0002971900000000 ] - [ -0.0054548100000000, -0.0005465100000000, -0.0067952700000000 ] - [ 0.0002844400000000, -0.0006075000000000, 0.0001977700000000 ] - [ 0.0023216100000000, 0.0019178300000000, -0.0034926600000000 ] - [ -0.0004960100000000, -0.0001194200000000, -0.0004010400000000 ] - [ 0.0003976500000000, 0.0001227100000000, 0.0012422000000000 ] - [ -0.0002312100000000, 0.0001349000000000, 0.0004424700000000 ] - [ -0.0049215400000000, 0.0139306600000000, -0.0048622900000000 ] - [ 0.0006455500000000, 0.0007537500000000, -0.0002592300000000 ] - [ 0.0003103300000000, 0.0008568300000000, 0.0004019800000000 ] - [ -0.0012829100000000, 0.0041117000000000, 0.0020995200000000 ] - [ -0.0001152900000000, -0.0003834200000000, 0.0000611000000000 ] - [ 0.0023213900000000, 0.0049578000000000, 0.0081903900000000 ] - [ 0.0007837800000000, -0.0001731400000000, -0.0008139500000000 ] - [ 0.0000046400000000, -0.0003041900000000, -0.0000716500000000 ]- atom: 9 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0162029100000000, -0.0182095900000000, -0.0093661000000000 ] - [ 0.0015856100000000, -0.0025133600000000, 0.0012819300000000 ] - [ 0.0017305700000000, 0.0018572600000000, -0.0000485400000000 ] - [ -0.0012173500000000, -0.0001875800000000, -0.0011529900000000 ] - [ 0.0002869500000000, 0.0006565100000000, 0.0000483700000000 ] - [ -0.0244583500000000, -0.0285048000000000, 0.0181678900000000 ] - [ -0.0003317100000000, -0.0007189000000000, 0.0000223400000000 ] - [ 0.0002235000000000, -0.0016365100000000, 0.0008666900000000 ] - [ 0.0609791500000000, 0.5346398400000000, 0.0181269700000000 ] - [ -0.0005750600000000, 0.0016981100000000, 0.0004812400000000 ] - [ -0.0035046300000000, 0.0054841800000000, 0.0002763800000000 ] - [ 0.0105095300000000, 0.0260150900000000, -0.0072333600000000 ] - [ 0.0009143600000000, 0.0036983500000000, -0.0006669100000000 ] - [ -0.0005864000000000, 0.0005137000000000, -0.0000554400000000 ] - [ -0.0007681600000000, 0.0005013700000000, 0.0005572400000000 ] - [ 0.0007380800000000, 0.0073126100000000, -0.0015240300000000 ] - [ 0.0035527900000000, -0.0062260900000000, -0.0025440500000000 ] - [ -0.0055729100000000, -0.0062285100000000, 0.0020997200000000 ] - [ 0.0042061600000000, -0.0154900100000000, 0.0012971700000000 ] - [ -0.0011881900000000, -0.0014931900000000, 0.0007062600000000 ] - [ 0.0008358700000000, -0.0015456900000000, -0.0003114200000000 ] - [ 0.0001500600000000, -0.0015451900000000, -0.0002247200000000 ] - [ -0.0006692800000000, -0.0053785200000000, -0.0001788800000000 ] - [ -0.0006378200000000, -0.0010619000000000, 0.0000267600000000 ] - [ -0.0009230800000000, 0.0005516000000000, -0.0004519100000000 ] - [ 0.0004661200000000, 0.0008081500000000, 0.0004697500000000 ] - [ 0.0018102200000000, 0.0068234200000000, 0.0010477700000000 ] - [ 0.0003202800000000, 0.0058160000000000, -0.0005106900000000 ] - [ -0.0001399800000000, -0.0021544200000000, -0.0008322600000000 ] - [ 0.0007815000000000, -0.0007583700000000, 0.0005664200000000 ] - [ 0.0001403700000000, -0.0020749900000000, -0.0010779100000000 ] - [ 0.0015696800000000, -0.0029414900000000, 0.0033113600000000 ] - [ 0.0059389000000000, -0.0027079900000000, 0.0058156800000000 ] - [ -0.0083676800000000, -0.0001105000000000, 0.0044872400000000 ] - [ -0.0979124800000000, -0.1287541600000000, 0.0384954600000000 ] - [ -0.0002085700000000, -0.0000902200000000, -0.0009768200000000 ] - [ -0.0007067600000000, 0.0011446200000000, 0.0001902800000000 ] - [ 0.0002079700000000, 0.0000567900000000, 0.0000057800000000 ] - [ -0.0044481700000000, 0.0079307700000000, -0.0011185300000000 ] - [ 0.0024774000000000, 0.0016053500000000, -0.0011983000000000 ] - [ -0.0001822400000000, 0.0136507500000000, 0.0039659900000000 ] - [ -0.0000960400000000, 0.0015032700000000, -0.0002307900000000 ] - [ -0.0016647400000000, 0.0030706800000000, 0.0033193400000000 ] - [ 0.0006897300000000, 0.0005584500000000, 0.0003771700000000 ] - [ -0.0002152700000000, -0.0013425700000000, 0.0008119700000000 ] - [ 0.0003782100000000, -0.0000411500000000, 0.0003327700000000 ] - [ -0.0082490200000000, -0.2822568500000000, -0.0292240700000000 ] - [ 0.0002572900000000, -0.0012091300000000, -0.0001026700000000 ] - [ -0.0002566400000000, 0.0008186600000000, 0.0002725800000000 ] - [ -0.0001489200000000, 0.0011604500000000, -0.0001397700000000 ] - [ 0.0004852600000000, 0.0040721300000000, -0.0010857200000000 ] - [ 0.0004282600000000, 0.0005573700000000, 0.0000142400000000 ] - [ -0.0023383200000000, 0.0130205300000000, -0.0055788500000000 ] - [ 0.0003497700000000, 0.0002637300000000, -0.0000305400000000 ] - [ -0.0009032400000000, 0.0014896200000000, -0.0000625400000000 ] - [ 0.0094529700000000, 0.0105099500000000, -0.0013067300000000 ] - [ 0.0005536500000000, -0.0008304500000000, -0.0002192800000000 ] - [ -0.0004701800000000, -0.0029035600000000, 0.0018440700000000 ] - [ 0.0014990900000000, -0.0003865000000000, -0.0003611000000000 ] - [ 0.0507352500000000, -0.0949676900000000, -0.0334760100000000 ] - [ -0.0006996400000000, -0.0030485200000000, -0.0002890100000000 ] - [ 0.0070747400000000, -0.0164269800000000, -0.0047993500000000 ] - [ 0.0005674000000000, 0.0000381200000000, -0.0005868300000000 ] - [ -0.0018614600000000, -0.0024286100000000, -0.0030568000000000 ] - [ 0.0109969500000000, 0.0026698200000000, -0.0039183500000000 ] - [ -0.0025235200000000, 0.0010910100000000, 0.0000974500000000 ] - [ 0.0052404000000000, 0.0008288700000000, 0.0069616100000000 ] - [ -0.0004712600000000, 0.0009230700000000, 0.0000032400000000 ] - [ -0.0025250000000000, -0.0022361200000000, 0.0037044600000000 ] - [ 0.0003014500000000, -0.0001972100000000, 0.0006022000000000 ] - [ -0.0002052500000000, -0.0004307400000000, -0.0014457900000000 ] - [ 0.0004212900000000, -0.0004526300000000, -0.0006422300000000 ] - [ 0.0051887100000000, -0.0137513100000000, 0.0047566400000000 ] - [ -0.0004526100000000, -0.0004252400000000, 0.0000564600000000 ] - [ -0.0005045500000000, -0.0005296000000000, -0.0001997500000000 ] - [ 0.0011125100000000, -0.0037732700000000, -0.0019193500000000 ] - [ -0.0000787900000000, 0.0000577000000000, 0.0001419300000000 ] - [ -0.0024899300000000, -0.0052505000000000, -0.0079325100000000 ] - [ -0.0005879100000000, -0.0001560000000000, 0.0006016800000000 ] - [ 0.0001860200000000, -0.0000212900000000, -0.0001315900000000 ]- atom: 9 displacement: [ -0.0015680908453665, 0.0000000000000000, 0.0098762893386473 ] forces: - [ -0.0020674600000000, -0.0069032200000000, -0.0131655900000000 ] - [ -0.0048217900000000, 0.0026793500000000, -0.0019365000000000 ] - [ 0.0006402100000000, -0.0004309600000000, 0.0020847800000000 ] - [ 0.0001025900000000, 0.0007799500000000, 0.0007581700000000 ] - [ -0.0019142100000000, 0.0000855100000000, -0.0004566900000000 ] - [ 0.0068131600000000, -0.0071494800000000, -0.0044828500000000 ] - [ -0.0008250700000000, -0.0003240600000000, -0.0000519500000000 ] - [ 0.0000158300000000, -0.0004976000000000, 0.0026610300000000 ] - [ 0.1837751400000000, -0.0074189900000000, -0.2458488800000000 ] - [ -0.0033057700000000, -0.0005238700000000, 0.0009948100000000 ] - [ -0.0034040500000000, 0.0008779500000000, 0.0004987900000000 ] - [ -0.0331014300000000, -0.0088823500000000, 0.0235303600000000 ] - [ -0.0022230000000000, -0.0008531300000000, 0.0039956700000000 ] - [ -0.0010845200000000, -0.0000082700000000, 0.0002766400000000 ] - [ -0.0018746900000000, -0.0007196900000000, 0.0007887700000000 ] - [ 0.0028201400000000, 0.0015749100000000, 0.0028671200000000 ] - [ 0.0000491000000000, -0.0029102400000000, -0.0003848700000000 ] - [ 0.0009886000000000, 0.0031271700000000, -0.0002241500000000 ] - [ 0.0016866200000000, 0.0006414000000000, -0.0006962800000000 ] - [ -0.0022080400000000, 0.0009306700000000, 0.0010044600000000 ] - [ -0.0004581000000000, -0.0002878900000000, 0.0002175600000000 ] - [ -0.0001220900000000, -0.0004825100000000, 0.0002672200000000 ] - [ -0.0005928800000000, 0.0000330800000000, 0.0005782300000000 ] - [ -0.0006508400000000, -0.0001698700000000, -0.0000100500000000 ] - [ 0.0000237100000000, 0.0002250900000000, -0.0003863100000000 ] - [ 0.0001924500000000, 0.0001464800000000, -0.0008705600000000 ] - [ 0.0030403700000000, 0.0043368300000000, 0.0011453000000000 ] - [ 0.0018453600000000, -0.0041111500000000, 0.0017716000000000 ] - [ -0.0004181100000000, 0.0003821500000000, -0.0035240300000000 ] - [ 0.0008704800000000, -0.0003417300000000, -0.0009761800000000 ] - [ 0.0014662300000000, -0.0001073900000000, -0.0018936000000000 ] - [ -0.0015157500000000, -0.0010568400000000, 0.0002962900000000 ] - [ 0.0035834800000000, -0.0008627900000000, 0.0060484700000000 ] - [ 0.0099468400000000, -0.0035990700000000, -0.0067692700000000 ] - [ -0.0835267400000000, -0.0537298600000000, 0.0860878300000000 ] - [ 0.0031378100000000, 0.0010202800000000, 0.0008791100000000 ] - [ 0.0005100900000000, -0.0006046600000000, -0.0006456000000000 ] - [ 0.0003297100000000, -0.0002474700000000, -0.0002015200000000 ] - [ -0.0012350300000000, 0.0001758900000000, 0.0012647400000000 ] - [ 0.0014237200000000, 0.0002235600000000, -0.0004631100000000 ] - [ -0.0034762400000000, 0.0010524900000000, 0.0036724700000000 ] - [ 0.0017727400000000, -0.0011628200000000, -0.0002743800000000 ] - [ -0.0000545400000000, -0.0002894800000000, -0.0010047600000000 ] - [ 0.0002324500000000, -0.0000315500000000, 0.0000851100000000 ] - [ 0.0000278500000000, 0.0000092600000000, -0.0030160800000000 ] - [ 0.0007546100000000, 0.0000917600000000, -0.0000415000000000 ] - [ -0.0138615000000000, 0.0312115300000000, 0.0602132700000000 ] - [ 0.0015975600000000, 0.0003621900000000, 0.0001481300000000 ] - [ 0.0005079700000000, -0.0000830400000000, -0.0000396400000000 ] - [ -0.0002582200000000, -0.0000541800000000, -0.0016362100000000 ] - [ -0.0005323800000000, 0.0007234300000000, -0.0013656600000000 ] - [ 0.0007447000000000, 0.0000748100000000, 0.0004067600000000 ] - [ -0.0030518500000000, -0.0006275300000000, 0.0024638100000000 ] - [ 0.0017939600000000, -0.0007451000000000, 0.0000179800000000 ] - [ 0.0015281900000000, 0.0012957800000000, -0.0000031400000000 ] - [ -0.0021191300000000, -0.0007843100000000, 0.0010241700000000 ] - [ 0.0014561400000000, -0.0005066200000000, -0.0005345700000000 ] - [ 0.0003816400000000, -0.0002517400000000, -0.0030076800000000 ] - [ 0.0024816900000000, 0.0004287800000000, -0.0008457100000000 ] - [ -0.0684259100000000, 0.0386471200000000, 0.0859080200000000 ] - [ 0.0011366100000000, -0.0007334900000000, 0.0002884000000000 ] - [ 0.0023430600000000, 0.0130074800000000, -0.0021331700000000 ] - [ 0.0009386900000000, 0.0004771900000000, -0.0004166700000000 ] - [ -0.0018288100000000, 0.0003196600000000, -0.0023350500000000 ] - [ -0.0049873100000000, 0.0058865800000000, 0.0003680300000000 ] - [ -0.0006849800000000, -0.0005274500000000, -0.0017804100000000 ] - [ 0.0036781700000000, -0.0028844500000000, 0.0010921600000000 ] - [ -0.0018834800000000, -0.0005840300000000, 0.0008436000000000 ] - [ -0.0029324600000000, -0.0024467900000000, 0.0039616800000000 ] - [ -0.0002329600000000, -0.0002222200000000, -0.0012321000000000 ] - [ 0.0014520500000000, 0.0005412400000000, 0.0007637400000000 ] - [ -0.0006493600000000, 0.0002192800000000, 0.0014125600000000 ] - [ 0.0054996100000000, -0.0030487500000000, -0.0036136000000000 ] - [ -0.0012200300000000, 0.0001739000000000, -0.0002300300000000 ] - [ -0.0010016200000000, -0.0000416900000000, -0.0001670600000000 ] - [ -0.0000606100000000, 0.0043057900000000, 0.0031703200000000 ] - [ -0.0007686000000000, -0.0000803400000000, 0.0000681900000000 ] - [ 0.0014155300000000, 0.0024044900000000, 0.0012145700000000 ] - [ 0.0007218400000000, -0.0011146800000000, 0.0016964100000000 ] - [ -0.0003471100000000, -0.0000297200000000, -0.0001709100000000 ]- atom: 9 displacement: [ 0.0015680908453665, 0.0000000000000000, -0.0098762893386473 ] forces: - [ 0.0020215200000000, 0.0068877800000000, 0.0132468200000000 ] - [ 0.0048020500000000, -0.0026956300000000, 0.0019350700000000 ] - [ -0.0006560900000000, 0.0004676600000000, -0.0020893500000000 ] - [ -0.0000943300000000, -0.0007525300000000, -0.0007537400000000 ] - [ 0.0019167300000000, -0.0001024500000000, 0.0004587100000000 ] - [ -0.0068223500000000, 0.0071583100000000, 0.0045865000000000 ] - [ 0.0008226200000000, 0.0003413000000000, 0.0000509800000000 ] - [ -0.0000199400000000, 0.0004906000000000, -0.0026541200000000 ] - [ -0.1859292500000000, 0.0134490300000000, 0.2484658200000000 ] - [ 0.0035241900000000, 0.0007887500000000, -0.0011411400000000 ] - [ 0.0031689400000000, -0.0005857700000000, -0.0003358000000000 ] - [ 0.0332072700000000, 0.0089697100000000, -0.0233411000000000 ] - [ 0.0024445200000000, 0.0005724700000000, -0.0041291100000000 ] - [ 0.0013072600000000, -0.0002595900000000, -0.0004197000000000 ] - [ 0.0016385300000000, 0.0004445700000000, -0.0006403500000000 ] - [ -0.0029987500000000, -0.0018130500000000, -0.0027290000000000 ] - [ 0.0001820000000000, 0.0031833600000000, 0.0002289600000000 ] - [ -0.0007777700000000, -0.0028603000000000, 0.0000877600000000 ] - [ -0.0019135000000000, -0.0004059000000000, 0.0008558700000000 ] - [ 0.0019791400000000, -0.0006653400000000, -0.0008547500000000 ] - [ 0.0006767000000000, 0.0000239000000000, -0.0003587700000000 ] - [ 0.0003516300000000, 0.0002160800000000, -0.0004143900000000 ] - [ 0.0003667800000000, -0.0002914500000000, -0.0004331500000000 ] - [ 0.0004307200000000, -0.0000963800000000, 0.0001511000000000 ] - [ 0.0000163000000000, -0.0000938500000000, 0.0004739200000000 ] - [ -0.0001618500000000, -0.0000122300000000, 0.0009600900000000 ] - [ -0.0030348100000000, -0.0045087900000000, -0.0010614300000000 ] - [ -0.0017974300000000, 0.0039726900000000, -0.0016734400000000 ] - [ 0.0004533400000000, -0.0006059300000000, 0.0033251300000000 ] - [ -0.0008468500000000, 0.0001280800000000, 0.0007513100000000 ] - [ -0.0014721800000000, -0.0001059000000000, 0.0021147600000000 ] - [ 0.0014754000000000, 0.0008275400000000, -0.0000614200000000 ] - [ -0.0035831700000000, 0.0010680500000000, -0.0058588700000000 ] - [ -0.0098658600000000, 0.0038396300000000, 0.0069014300000000 ] - [ 0.0813827400000000, 0.0521696900000000, -0.0867117900000000 ] - [ -0.0031051000000000, -0.0008040700000000, -0.0010940800000000 ] - [ -0.0005047100000000, -0.0003547300000000, 0.0006429800000000 ] - [ -0.0003355500000000, -0.0007083900000000, 0.0002042000000000 ] - [ 0.0012250100000000, 0.0008011000000000, -0.0012735500000000 ] - [ -0.0014137000000000, 0.0007316200000000, 0.0004543600000000 ] - [ 0.0034419500000000, -0.0011606900000000, -0.0037756300000000 ] - [ -0.0018031000000000, 0.0010247900000000, 0.0001793200000000 ] - [ 0.0000227600000000, 0.0004110000000000, 0.0009170800000000 ] - [ -0.0002684700000000, 0.0001659200000000, -0.0001736600000000 ] - [ 0.0000047800000000, 0.0001413200000000, 0.0031043800000000 ] - [ -0.0007181900000000, 0.0000464600000000, 0.0001312000000000 ] - [ 0.0138671200000000, -0.0327520200000000, -0.0607983700000000 ] - [ -0.0015605300000000, -0.0004992500000000, -0.0000540700000000 ] - [ -0.0004790400000000, -0.0001322300000000, -0.0001807700000000 ] - [ 0.0002793400000000, -0.0001515700000000, 0.0014097600000000 ] - [ 0.0005076500000000, -0.0009282300000000, 0.0015909800000000 ] - [ -0.0007697100000000, -0.0002889000000000, -0.0001848700000000 ] - [ 0.0030293500000000, 0.0008568200000000, -0.0022785800000000 ] - [ -0.0018164700000000, 0.0009571400000000, 0.0001954400000000 ] - [ -0.0015119700000000, -0.0010928700000000, -0.0002068800000000 ] - [ 0.0021785600000000, 0.0010256700000000, -0.0012409100000000 ] - [ -0.0014492500000000, -0.0004502900000000, 0.0005316900000000 ] - [ -0.0003993200000000, -0.0007025500000000, 0.0029934500000000 ] - [ -0.0024710000000000, 0.0005274400000000, 0.0008387000000000 ] - [ 0.0726770800000000, -0.0402560300000000, -0.0875560900000000 ] - [ -0.0011736900000000, 0.0005889200000000, -0.0003869300000000 ] - [ -0.0023830900000000, -0.0131287700000000, 0.0020020100000000 ] - [ -0.0009675800000000, -0.0003365900000000, 0.0003265600000000 ] - [ 0.0017727000000000, -0.0001825400000000, 0.0022270300000000 ] - [ 0.0051536600000000, -0.0055374200000000, -0.0006164800000000 ] - [ 0.0008669800000000, 0.0008441600000000, 0.0015738100000000 ] - [ -0.0039091700000000, 0.0032420700000000, -0.0008856900000000 ] - [ 0.0016927200000000, 0.0009002600000000, -0.0006396000000000 ] - [ 0.0027056300000000, 0.0020980400000000, -0.0037591100000000 ] - [ 0.0000436800000000, -0.0000977900000000, 0.0014213700000000 ] - [ -0.0012689200000000, -0.0008697200000000, -0.0009659000000000 ] - [ 0.0008456700000000, -0.0005379000000000, -0.0016024200000000 ] - [ -0.0053013100000000, 0.0033766900000000, 0.0033707400000000 ] - [ 0.0014136600000000, 0.0001446100000000, 0.0000259900000000 ] - [ 0.0008082000000000, 0.0003580000000000, 0.0003716700000000 ] - [ -0.0001165800000000, -0.0039987200000000, -0.0029589400000000 ] - [ 0.0005747500000000, -0.0002367100000000, 0.0001271400000000 ] - [ -0.0015897200000000, -0.0026952900000000, -0.0010247900000000 ] - [ -0.0005273700000000, 0.0008054600000000, -0.0018899400000000 ] - [ 0.0005380700000000, -0.0002882900000000, -0.0000253500000000 ]- atom: 25 displacement: [ 0.0099988925294862, 0.0000000000000000, -0.0001488226588418 ] forces: - [ 0.0014614900000000, -0.0003246800000000, 0.0008351200000000 ] - [ -0.0011725800000000, 0.0002389400000000, -0.0002523600000000 ] - [ 0.0436957900000000, -0.0128647400000000, -0.0157002800000000 ] - [ -0.0026939100000000, -0.0003470800000000, -0.0004046900000000 ] - [ 0.0002011500000000, 0.0003073700000000, 0.0012354000000000 ] - [ -0.0011761500000000, 0.0002738300000000, -0.0007464200000000 ] - [ -0.0026137600000000, 0.0031366900000000, -0.0053557300000000 ] - [ -0.0023703000000000, -0.0003251200000000, -0.0006616500000000 ] - [ 0.0001668600000000, 0.0010716500000000, -0.0000551600000000 ] - [ -0.0003692600000000, -0.0003089300000000, 0.0000437900000000 ] - [ 0.0006849300000000, -0.0015659000000000, 0.0001742800000000 ] - [ -0.0013417700000000, 0.0008365500000000, 0.0001299900000000 ] - [ -0.0047119100000000, 0.0016570500000000, 0.0022284400000000 ] - [ -0.0022909100000000, 0.0002007500000000, 0.0013582400000000 ] - [ 0.0055813100000000, 0.0001262100000000, -0.0025731200000000 ] - [ -0.0030827200000000, -0.0000537200000000, 0.0014185800000000 ] - [ 0.0021440200000000, 0.0003730500000000, 0.0003073800000000 ] - [ -0.0017219700000000, -0.0002240800000000, 0.0003836100000000 ] - [ 0.0026745500000000, -0.0016739800000000, -0.0012743700000000 ] - [ -0.0020387400000000, 0.0007248800000000, 0.0007393200000000 ] - [ 0.0593914300000000, -0.0092487800000000, -0.0054915000000000 ] - [ -0.0029509900000000, 0.0001054500000000, 0.0010389400000000 ] - [ -0.0043548300000000, -0.0074063700000000, 0.0017630400000000 ] - [ -0.0034274000000000, 0.0005325300000000, 0.0007144600000000 ] - [ -0.1334743400000000, 0.0446305200000000, 0.0542832300000000 ] - [ 0.0018726700000000, -0.0001229900000000, -0.0000864500000000 ] - [ -0.0010779800000000, -0.0000599000000000, -0.0005936900000000 ] - [ 0.0009740200000000, 0.0000693500000000, 0.0000963000000000 ] - [ 0.0086096800000000, -0.0123796600000000, -0.0011519100000000 ] - [ 0.0023111100000000, -0.0005774700000000, -0.0001437800000000 ] - [ -0.0068202800000000, -0.0021588500000000, -0.0004751500000000 ] - [ 0.0023982700000000, 0.0008022700000000, 0.0000891800000000 ] - [ -0.0017414500000000, 0.0003381900000000, -0.0005690800000000 ] - [ 0.0012676600000000, -0.0004408600000000, 0.0002587500000000 ] - [ -0.0007002100000000, -0.0001652700000000, -0.0007205400000000 ] - [ 0.0007854000000000, 0.0003129700000000, 0.0002178100000000 ] - [ -0.0024213300000000, 0.0257865500000000, -0.0121375100000000 ] - [ 0.0027426700000000, -0.0006038300000000, -0.0011596400000000 ] - [ -0.0020892800000000, 0.0005915400000000, -0.0000140800000000 ] - [ 0.0017590800000000, 0.0004987000000000, -0.0005795700000000 ] - [ -0.0013693100000000, 0.0007891800000000, -0.0001578400000000 ] - [ 0.0009475300000000, -0.0004815700000000, -0.0003085400000000 ] - [ 0.0139412500000000, 0.0024734700000000, -0.0157732200000000 ] - [ 0.0024123000000000, 0.0001589500000000, 0.0005626400000000 ] - [ 0.0019386100000000, -0.0020352400000000, 0.0000787600000000 ] - [ 0.0019396100000000, -0.0008581200000000, 0.0000113600000000 ] - [ 0.0002529800000000, -0.0007591400000000, -0.0003018500000000 ] - [ 0.0002588100000000, 0.0002630600000000, 0.0001166200000000 ] - [ 0.0022548900000000, -0.0385183700000000, -0.0011929500000000 ] - [ 0.0024763200000000, -0.0008790700000000, 0.0000685800000000 ] - [ 0.0034909400000000, 0.0031007200000000, -0.0002714200000000 ] - [ 0.0020732400000000, -0.0003571400000000, 0.0014589200000000 ] - [ 0.0003856600000000, 0.0013041100000000, 0.0030429700000000 ] - [ 0.0014661500000000, -0.0005138500000000, -0.0015157400000000 ] - [ -0.0016961900000000, -0.0005705700000000, -0.0002510400000000 ] - [ 0.0016925300000000, 0.0006526000000000, -0.0000287200000000 ] - [ 0.0014507300000000, 0.0049042200000000, 0.0025831400000000 ] - [ 0.0032526300000000, -0.0009324100000000, -0.0014033400000000 ] - [ 0.0000736800000000, 0.0009414500000000, -0.0002520500000000 ] - [ 0.0006129000000000, 0.0002072200000000, -0.0000402300000000 ] - [ -0.0006482300000000, 0.0014255400000000, -0.0021430600000000 ] - [ 0.0009792300000000, -0.0004877300000000, 0.0003621200000000 ] - [ -0.0024951000000000, -0.0010734400000000, 0.0020392000000000 ] - [ 0.0015397500000000, 0.0001833600000000, -0.0003883700000000 ] - [ 0.0014114800000000, 0.0008213400000000, 0.0012980100000000 ] - [ -0.0007460200000000, 0.0000044300000000, -0.0005006300000000 ] - [ 0.0036999400000000, -0.0005480200000000, 0.0003773300000000 ] - [ -0.0011122900000000, 0.0000916100000000, 0.0002112000000000 ] - [ 0.0009216100000000, -0.0009248500000000, 0.0010633200000000 ] - [ -0.0011197200000000, 0.0000036300000000, -0.0002743200000000 ] - [ 0.0029933300000000, 0.0006691100000000, -0.0006465300000000 ] - [ -0.0011335900000000, -0.0001889400000000, -0.0001026900000000 ] - [ -0.0004621200000000, -0.0000726600000000, 0.0003250800000000 ] - [ 0.0005523100000000, 0.0002518000000000, -0.0004406200000000 ] - [ -0.0008310200000000, 0.0009118200000000, 0.0020307200000000 ] - [ -0.0006670900000000, 0.0000705100000000, -0.0004532400000000 ] - [ 0.0002089000000000, -0.0008150900000000, -0.0036913000000000 ] - [ -0.0018838700000000, 0.0000301300000000, 0.0005080400000000 ] - [ -0.0027622300000000, -0.0002352300000000, -0.0010888800000000 ] - [ 0.0096195100000000, -0.0007696700000000, -0.0020806400000000 ]- atom: 25 displacement: [ -0.0099988925294862, 0.0000000000000000, 0.0001488226588418 ] forces: - [ -0.0014595800000000, 0.0003122400000000, -0.0008326600000000 ] - [ 0.0011704700000000, -0.0002565600000000, 0.0002523800000000 ] - [ -0.0427598500000000, 0.0114408000000000, 0.0145798800000000 ] - [ 0.0026970400000000, 0.0003674000000000, 0.0004034700000000 ] - [ -0.0002031800000000, -0.0003298200000000, -0.0012362400000000 ] - [ 0.0011741900000000, -0.0002953400000000, 0.0007446900000000 ] - [ 0.0025722600000000, -0.0030616900000000, 0.0053031700000000 ] - [ 0.0023792300000000, 0.0003566500000000, 0.0006684300000000 ] - [ 0.0000601900000000, -0.0007994200000000, -0.0000921600000000 ] - [ 0.0005912200000000, 0.0005786000000000, -0.0001880800000000 ] - [ -0.0009088600000000, 0.0018356800000000, -0.0000291300000000 ] - [ 0.0011159000000000, -0.0005663700000000, 0.0000143600000000 ] - [ 0.0049082000000000, -0.0018958100000000, -0.0023608800000000 ] - [ 0.0025238500000000, -0.0004406900000000, -0.0015112800000000 ] - [ -0.0058104900000000, -0.0003535200000000, 0.0027345400000000 ] - [ 0.0028528300000000, -0.0002038400000000, -0.0012687700000000 ] - [ -0.0019207200000000, -0.0001145200000000, -0.0004504300000000 ] - [ 0.0019439800000000, 0.0004878700000000, -0.0005287200000000 ] - [ -0.0028800000000000, 0.0019239000000000, 0.0014209700000000 ] - [ 0.0018130300000000, -0.0004620600000000, -0.0005921500000000 ] - [ -0.0591480300000000, 0.0072064000000000, 0.0055883100000000 ] - [ 0.0031746900000000, -0.0003781900000000, -0.0011830100000000 ] - [ 0.0042612000000000, 0.0070193600000000, -0.0017162700000000 ] - [ 0.0031960600000000, -0.0008247600000000, -0.0005649300000000 ] - [ 0.1330109900000000, -0.0412868500000000, -0.0532535300000000 ] - [ -0.0018366000000000, 0.0002632000000000, 0.0001787200000000 ] - [ 0.0011127500000000, -0.0000741400000000, 0.0006881400000000 ] - [ -0.0009370800000000, -0.0002049100000000, -0.0000038700000000 ] - [ -0.0084762100000000, 0.0119947600000000, 0.0009251600000000 ] - [ -0.0022888100000000, 0.0003532200000000, -0.0000739500000000 ] - [ 0.0067796900000000, 0.0019617200000000, 0.0006827500000000 ] - [ -0.0024202300000000, -0.0010173800000000, 0.0001276400000000 ] - [ 0.0017156100000000, -0.0001340500000000, 0.0007861300000000 ] - [ -0.0012897000000000, 0.0006522700000000, -0.0000403800000000 ] - [ 0.0007207300000000, 0.0003727900000000, 0.0005032700000000 ] - [ -0.0007591100000000, -0.0001008600000000, -0.0004353900000000 ] - [ 0.0022276700000000, -0.0266541300000000, 0.0121114400000000 ] - [ -0.0027389100000000, -0.0003484200000000, 0.0011595000000000 ] - [ 0.0020836700000000, 0.0003687900000000, 0.0000094400000000 ] - [ -0.0017574000000000, 0.0004601300000000, 0.0005788600000000 ] - [ 0.0013268700000000, -0.0009208500000000, 0.0000589400000000 ] - [ -0.0009803500000000, 0.0003469500000000, 0.0002156500000000 ] - [ -0.0137689000000000, -0.0022600200000000, 0.0153848200000000 ] - [ -0.0024560000000000, -0.0000127400000000, -0.0006598100000000 ] - [ -0.0018987300000000, 0.0021321100000000, 0.0000079400000000 ] - [ -0.0018940100000000, 0.0009642100000000, 0.0000868400000000 ] - [ -0.0002178200000000, 0.0006206700000000, 0.0003928300000000 ] - [ -0.0002229600000000, -0.0004008400000000, -0.0000275600000000 ] - [ -0.0020527400000000, 0.0384915200000000, 0.0010332700000000 ] - [ -0.0024539000000000, 0.0006665400000000, -0.0002889200000000 ] - [ -0.0035482100000000, -0.0033016200000000, 0.0005115700000000 ] - [ -0.0020755200000000, 0.0001578700000000, -0.0012227700000000 ] - [ -0.0004096700000000, -0.0010755000000000, -0.0028063100000000 ] - [ -0.0014887300000000, 0.0007345900000000, 0.0017362700000000 ] - [ 0.0017224000000000, 0.0007893000000000, 0.0000336100000000 ] - [ -0.0016667100000000, -0.0004364700000000, -0.0001878700000000 ] - [ -0.0014762600000000, -0.0059312900000000, -0.0026001600000000 ] - [ -0.0032395700000000, -0.0000315700000000, 0.0013962200000000 ] - [ -0.0000721800000000, 0.0000145100000000, 0.0002512200000000 ] - [ -0.0006133200000000, 0.0007475500000000, 0.0000414200000000 ] - [ 0.0006142800000000, -0.0015617400000000, 0.0020553300000000 ] - [ -0.0010121100000000, 0.0003503100000000, -0.0004506500000000 ] - [ 0.0024649400000000, 0.0011748600000000, -0.0021249500000000 ] - [ -0.0015745600000000, -0.0000546500000000, 0.0002940500000000 ] - [ -0.0012160900000000, -0.0005021200000000, -0.0014936900000000 ] - [ 0.0009375700000000, 0.0003142400000000, 0.0003026900000000 ] - [ -0.0038938500000000, 0.0008458200000000, -0.0001722700000000 ] - [ 0.0009195900000000, 0.0002257500000000, -0.0000129700000000 ] - [ -0.0011091700000000, 0.0006222200000000, -0.0008728000000000 ] - [ 0.0009253900000000, -0.0003204100000000, 0.0004732300000000 ] - [ -0.0027917700000000, -0.0009567100000000, 0.0004558200000000 ] - [ 0.0013231900000000, -0.0001270400000000, -0.0000964600000000 ] - [ 0.0006563100000000, 0.0003922800000000, -0.0005255100000000 ] - [ -0.0003623400000000, 0.0000675200000000, 0.0002385100000000 ] - [ 0.0006276900000000, -0.0005869600000000, -0.0018173300000000 ] - [ 0.0004769400000000, 0.0002479800000000, 0.0006538000000000 ] - [ -0.0004214000000000, 0.0004890600000000, 0.0038826800000000 ] - [ 0.0016904300000000, -0.0003515500000000, -0.0003085500000000 ] - [ 0.0029354600000000, -0.0000867500000000, 0.0008869700000000 ] - [ -0.0101948300000000, 0.0003705000000000, 0.0021754800000000 ]- atom: 25 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000089000000000, -0.0018618900000000, -0.0003580900000000 ] - [ 0.0001501800000000, -0.0007660300000000, -0.0000503500000000 ] - [ -0.0111125500000000, 0.0309486000000000, 0.0093563100000000 ] - [ -0.0000741300000000, 0.0010072700000000, -0.0001353300000000 ] - [ -0.0008361900000000, 0.0020211000000000, -0.0000459700000000 ] - [ 0.0003101500000000, 0.0008444700000000, 0.0003756600000000 ] - [ 0.0075105800000000, -0.0103333900000000, 0.0105184400000000 ] - [ -0.0011771700000000, -0.0026730900000000, -0.0013850800000000 ] - [ 0.0002521100000000, -0.0003555300000000, 0.0001122100000000 ] - [ -0.0005805900000000, -0.0006114900000000, -0.0001029900000000 ] - [ -0.0001729200000000, -0.0028907000000000, 0.0004126400000000 ] - [ 0.0003522200000000, -0.0003601600000000, 0.0002459800000000 ] - [ 0.0071809300000000, -0.0070637500000000, -0.0034272300000000 ] - [ -0.0046918200000000, -0.0060498500000000, 0.0032559800000000 ] - [ -0.0063677200000000, -0.0138673500000000, 0.0001993800000000 ] - [ 0.0013882600000000, -0.0017128000000000, -0.0007955900000000 ] - [ 0.0002581800000000, 0.0015534700000000, -0.0001132500000000 ] - [ 0.0003182900000000, 0.0002432100000000, -0.0000177900000000 ] - [ -0.0011854000000000, 0.0026426100000000, -0.0003448900000000 ] - [ 0.0005033500000000, 0.0001641000000000, -0.0002438100000000 ] - [ -0.0061606000000000, 0.3037749900000000, -0.0349687200000000 ] - [ 0.0004580200000000, 0.0010168400000000, -0.0004555600000000 ] - [ -0.0170141500000000, 0.0163766000000000, 0.0106663600000000 ] - [ 0.0025112900000000, 0.0028736500000000, -0.0001825300000000 ] - [ 0.0429868700000000, -0.4569792000000000, 0.0221057000000000 ] - [ -0.0001754200000000, -0.0008896500000000, 0.0001603200000000 ] - [ 0.0000032400000000, -0.0000624400000000, -0.0004558100000000 ] - [ -0.0001246700000000, 0.0001171000000000, -0.0001329900000000 ] - [ -0.0186550000000000, 0.0153742600000000, 0.0011736900000000 ] - [ 0.0012378300000000, 0.0006360100000000, -0.0004883000000000 ] - [ 0.0008721600000000, 0.0170182900000000, 0.0141595000000000 ] - [ -0.0006052500000000, -0.0002119300000000, 0.0004169800000000 ] - [ 0.0000022500000000, 0.0032038100000000, 0.0003329000000000 ] - [ -0.0003043800000000, 0.0005817500000000, 0.0001083900000000 ] - [ -0.0001856400000000, 0.0011095200000000, 0.0001215500000000 ] - [ 0.0003257800000000, 0.0007796300000000, -0.0002130500000000 ] - [ 0.0329450800000000, 0.0341307400000000, -0.0255321000000000 ] - [ -0.0010299000000000, -0.0009814200000000, 0.0003252500000000 ] - [ 0.0002426100000000, -0.0005304800000000, -0.0000933000000000 ] - [ -0.0003651800000000, 0.0002932300000000, 0.0001322700000000 ] - [ 0.0008667700000000, -0.0004400000000000, 0.0014286800000000 ] - [ -0.0004294300000000, 0.0001920500000000, 0.0002929800000000 ] - [ -0.0024639600000000, -0.0121944400000000, 0.0010616100000000 ] - [ -0.0000980800000000, -0.0020401200000000, 0.0000096200000000 ] - [ -0.0008706800000000, 0.0069335600000000, 0.0012464400000000 ] - [ -0.0021105500000000, 0.0069505700000000, -0.0017628200000000 ] - [ -0.0003183100000000, -0.0001666800000000, -0.0001930400000000 ] - [ 0.0007135400000000, -0.0001684700000000, 0.0004991200000000 ] - [ -0.0327627300000000, 0.0542459000000000, 0.0037537500000000 ] - [ 0.0002767300000000, -0.0000048300000000, 0.0005048000000000 ] - [ 0.0061367100000000, -0.0001984200000000, -0.0024195600000000 ] - [ -0.0035334800000000, -0.0011678900000000, -0.0030251600000000 ] - [ 0.0000371100000000, -0.0018368100000000, -0.0005016900000000 ] - [ -0.0004905000000000, -0.0009693000000000, 0.0009427700000000 ] - [ -0.0001828400000000, -0.0013842900000000, -0.0000737100000000 ] - [ -0.0000853400000000, -0.0003158900000000, -0.0003578600000000 ] - [ 0.0081809300000000, 0.0072548700000000, 0.0013805700000000 ] - [ -0.0034642900000000, 0.0004386600000000, 0.0019135400000000 ] - [ 0.0006506000000000, 0.0014321300000000, 0.0000120700000000 ] - [ -0.0001981900000000, 0.0007578400000000, -0.0001153600000000 ] - [ 0.0014386800000000, 0.0007932900000000, -0.0026313100000000 ] - [ -0.0004438200000000, -0.0001217700000000, -0.0005224900000000 ] - [ 0.0010594100000000, 0.0110438000000000, -0.0033886700000000 ] - [ -0.0001291700000000, 0.0016130000000000, 0.0002660900000000 ] - [ 0.0009215200000000, 0.0011209500000000, -0.0009936300000000 ] - [ 0.0000044200000000, 0.0004409100000000, -0.0000884500000000 ] - [ -0.0004545400000000, 0.0029054100000000, 0.0013967400000000 ] - [ -0.0000758800000000, 0.0004525400000000, 0.0000991800000000 ] - [ -0.0001471000000000, -0.0041174600000000, 0.0014665400000000 ] - [ 0.0001015000000000, -0.0007805000000000, 0.0002870800000000 ] - [ -0.0017849400000000, -0.0058416400000000, -0.0013899800000000 ] - [ 0.0004821400000000, -0.0006472400000000, -0.0001888300000000 ] - [ -0.0002295700000000, -0.0002995700000000, 0.0002469200000000 ] - [ 0.0002263300000000, -0.0004720900000000, 0.0004741000000000 ] - [ 0.0019080000000000, -0.0015143500000000, -0.0028278600000000 ] - [ -0.0003859800000000, -0.0002872300000000, -0.0000811700000000 ] - [ -0.0016889400000000, 0.0030169300000000, -0.0014438100000000 ] - [ -0.0000071100000000, 0.0006703300000000, 0.0000574500000000 ] - [ 0.0012501400000000, 0.0014118400000000, -0.0001382700000000 ] - [ -0.0008986700000000, 0.0047842700000000, 0.0001668500000000 ]- atom: 25 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0000161300000000, 0.0018428000000000, 0.0003521900000000 ] - [ -0.0001484600000000, 0.0007450800000000, 0.0000504900000000 ] - [ 0.0125731400000000, -0.0319613400000000, -0.0104925900000000 ] - [ 0.0000716800000000, -0.0009925700000000, 0.0001377900000000 ] - [ 0.0008259500000000, -0.0020389800000000, 0.0000481400000000 ] - [ -0.0003011000000000, -0.0008721500000000, -0.0003686400000000 ] - [ -0.0074679300000000, 0.0102995100000000, -0.0104384600000000 ] - [ 0.0011662700000000, 0.0026881900000000, 0.0013836100000000 ] - [ -0.0000295100000000, 0.0006080300000000, -0.0002584600000000 ] - [ 0.0008044900000000, 0.0008660700000000, -0.0000409500000000 ] - [ -0.0000385500000000, 0.0031189900000000, -0.0002732800000000 ] - [ -0.0005755700000000, 0.0006196400000000, -0.0001021100000000 ] - [ -0.0069282100000000, 0.0067722100000000, 0.0032854300000000 ] - [ 0.0049095900000000, 0.0057425900000000, -0.0034016400000000 ] - [ 0.0061305200000000, 0.0135515800000000, -0.0000564700000000 ] - [ -0.0016127400000000, 0.0014420800000000, 0.0009411300000000 ] - [ -0.0000407100000000, -0.0012574600000000, -0.0000278000000000 ] - [ -0.0000887900000000, 0.0000284800000000, -0.0001283000000000 ] - [ 0.0009583800000000, -0.0023334200000000, 0.0005017700000000 ] - [ -0.0007289000000000, 0.0001103300000000, 0.0003878500000000 ] - [ 0.0056380200000000, -0.2824337500000000, 0.0317638200000000 ] - [ -0.0002309200000000, -0.0012745500000000, 0.0003081200000000 ] - [ 0.0166778000000000, -0.0164139600000000, -0.0104519300000000 ] - [ -0.0027258700000000, -0.0031077300000000, 0.0003285400000000 ] - [ -0.0435543100000000, 0.4352090300000000, -0.0175662300000000 ] - [ 0.0002081500000000, 0.0010220300000000, -0.0000667400000000 ] - [ 0.0000319000000000, -0.0000892000000000, 0.0005457600000000 ] - [ 0.0001557400000000, -0.0002571900000000, 0.0002251600000000 ] - [ 0.0188367500000000, -0.0156594600000000, -0.0013742100000000 ] - [ -0.0012148300000000, -0.0008299500000000, 0.0002784900000000 ] - [ -0.0008659400000000, -0.0172751700000000, -0.0141042500000000 ] - [ 0.0005798800000000, 0.0000013800000000, -0.0002020800000000 ] - [ -0.0000319300000000, -0.0029702600000000, -0.0000984300000000 ] - [ 0.0002769100000000, -0.0003642800000000, 0.0001098000000000 ] - [ 0.0002157900000000, -0.0008901000000000, -0.0003381400000000 ] - [ -0.0002993300000000, -0.0005615600000000, -0.0000058200000000 ] - [ -0.0324026800000000, -0.0345293700000000, 0.0250921600000000 ] - [ 0.0010251400000000, 0.0000158300000000, -0.0003252600000000 ] - [ -0.0002400900000000, 0.0014736900000000, 0.0000791600000000 ] - [ 0.0003632900000000, 0.0006640600000000, -0.0001308600000000 ] - [ -0.0008913300000000, 0.0002833800000000, -0.0015114100000000 ] - [ 0.0003930400000000, -0.0003331600000000, -0.0003824300000000 ] - [ 0.0022354500000000, 0.0122409500000000, -0.0010205500000000 ] - [ 0.0000755500000000, 0.0021625300000000, -0.0000998600000000 ] - [ 0.0009114000000000, -0.0067869600000000, -0.0011523600000000 ] - [ 0.0021157700000000, -0.0067715300000000, 0.0018465200000000 ] - [ 0.0003492600000000, 0.0000406600000000, 0.0002880800000000 ] - [ -0.0006759100000000, 0.0000390400000000, -0.0004031700000000 ] - [ 0.0321701500000000, -0.0535265400000000, -0.0038799100000000 ] - [ -0.0002496300000000, -0.0002137500000000, -0.0007167300000000 ] - [ -0.0061164300000000, -0.0000427000000000, 0.0026127900000000 ] - [ 0.0034837500000000, 0.0009293300000000, 0.0032091200000000 ] - [ -0.0000782200000000, 0.0020378100000000, 0.0006952500000000 ] - [ 0.0004699800000000, 0.0011716500000000, -0.0007252300000000 ] - [ 0.0002091100000000, 0.0015868700000000, -0.0001338200000000 ] - [ 0.0001040400000000, 0.0005263700000000, 0.0001385900000000 ] - [ -0.0082242500000000, -0.0082208700000000, -0.0014121100000000 ] - [ 0.0034662500000000, -0.0013906000000000, -0.0019219300000000 ] - [ -0.0006507400000000, -0.0004615400000000, -0.0000120500000000 ] - [ 0.0001971800000000, 0.0002045800000000, 0.0001169800000000 ] - [ -0.0014703500000000, -0.0008947400000000, 0.0025226700000000 ] - [ 0.0004063300000000, -0.0000094400000000, 0.0004298100000000 ] - [ -0.0010878100000000, -0.0108708600000000, 0.0032790900000000 ] - [ 0.0000975200000000, -0.0014721700000000, -0.0003611500000000 ] - [ -0.0007295800000000, -0.0008060000000000, 0.0007835500000000 ] - [ 0.0001874400000000, -0.0001189500000000, -0.0001143800000000 ] - [ 0.0003160500000000, -0.0026548100000000, -0.0010456500000000 ] - [ -0.0001169600000000, -0.0001311700000000, 0.0001032100000000 ] - [ -0.0000487300000000, 0.0037791200000000, -0.0012538600000000 ] - [ -0.0002907500000000, 0.0004561100000000, -0.0000809900000000 ] - [ 0.0019595800000000, 0.0054988500000000, 0.0011750600000000 ] - [ -0.0002856900000000, 0.0003220700000000, -0.0000157200000000 ] - [ 0.0004214800000000, 0.0006240400000000, -0.0004465400000000 ] - [ -0.0000326200000000, 0.0007983300000000, -0.0006715000000000 ] - [ -0.0020862800000000, 0.0018353100000000, 0.0030077300000000 ] - [ 0.0001925600000000, 0.0006133600000000, 0.0002804300000000 ] - [ 0.0014637100000000, -0.0033435600000000, 0.0016001300000000 ] - [ -0.0001765500000000, -0.0009940700000000, 0.0001461800000000 ] - [ -0.0010411500000000, -0.0017371400000000, -0.0000628100000000 ] - [ 0.0011204800000000, -0.0050789300000000, -0.0003778200000000 ]- atom: 25 displacement: [ -0.0015680908453665, 0.0000000000000000, 0.0098762893386473 ] forces: - [ -0.0001702200000000, -0.0002243100000000, -0.0014291000000000 ] - [ 0.0002005500000000, -0.0001599200000000, -0.0001118900000000 ] - [ -0.0218069600000000, 0.0119922500000000, 0.0389465400000000 ] - [ 0.0004095200000000, -0.0000986200000000, 0.0003799600000000 ] - [ 0.0010882000000000, -0.0010042200000000, -0.0022551100000000 ] - [ -0.0009277900000000, 0.0010798900000000, -0.0012910500000000 ] - [ 0.0010724300000000, -0.0018284000000000, 0.0036698300000000 ] - [ 0.0015021400000000, 0.0009410400000000, 0.0011107400000000 ] - [ 0.0003302100000000, 0.0004808900000000, -0.0004685800000000 ] - [ 0.0009298300000000, -0.0002107500000000, -0.0008873800000000 ] - [ 0.0005031600000000, 0.0037392500000000, -0.0007836000000000 ] - [ -0.0001435500000000, 0.0004418400000000, 0.0001576500000000 ] - [ -0.0005309000000000, 0.0005892600000000, 0.0004388000000000 ] - [ -0.0011594000000000, -0.0007225400000000, 0.0011601700000000 ] - [ -0.0064703100000000, -0.0040845800000000, 0.0033278700000000 ] - [ 0.0006367700000000, 0.0000412300000000, -0.0003207500000000 ] - [ 0.0029626400000000, -0.0006744800000000, -0.0026880500000000 ] - [ 0.0002111700000000, -0.0000967000000000, -0.0002601400000000 ] - [ -0.0010973800000000, -0.0025716300000000, -0.0020875200000000 ] - [ 0.0008426800000000, -0.0004969400000000, -0.0002985800000000 ] - [ -0.0143610500000000, -0.0299203100000000, 0.0606982400000000 ] - [ 0.0008341800000000, -0.0003198600000000, -0.0001058200000000 ] - [ 0.0052102300000000, 0.0056759000000000, -0.0015683600000000 ] - [ -0.0000216600000000, -0.0000056900000000, 0.0002418100000000 ] - [ 0.0718028500000000, 0.0144495200000000, -0.1002780100000000 ] - [ -0.0004092700000000, 0.0002116900000000, -0.0002807500000000 ] - [ -0.0004253000000000, 0.0004310300000000, 0.0014093500000000 ] - [ -0.0000795600000000, 0.0000870200000000, 0.0002544200000000 ] - [ 0.0026320900000000, -0.0023771100000000, -0.0049468000000000 ] - [ -0.0000258000000000, -0.0002536800000000, -0.0008519600000000 ] - [ 0.0009650700000000, 0.0140677000000000, 0.0061016300000000 ] - [ -0.0005265000000000, -0.0003110900000000, 0.0002129000000000 ] - [ 0.0003588700000000, -0.0012633000000000, 0.0005492700000000 ] - [ -0.0000735000000000, 0.0000203100000000, -0.0000724200000000 ] - [ -0.0001221400000000, 0.0001785700000000, 0.0011321100000000 ] - [ -0.0003103800000000, 0.0000519300000000, 0.0002579300000000 ] - [ -0.0103191300000000, -0.0249956500000000, -0.0061447500000000 ] - [ -0.0002783000000000, -0.0005194000000000, -0.0000294800000000 ] - [ -0.0007431800000000, 0.0017942000000000, 0.0034445600000000 ] - [ -0.0005638300000000, 0.0005271500000000, 0.0003153600000000 ] - [ 0.0000902500000000, 0.0012532100000000, 0.0002583300000000 ] - [ -0.0004257000000000, 0.0003303300000000, 0.0000040500000000 ] - [ -0.0173046700000000, -0.0013043600000000, 0.0084564400000000 ] - [ 0.0002032100000000, 0.0000045000000000, -0.0002807300000000 ] - [ -0.0003398400000000, -0.0013850100000000, -0.0008684900000000 ] - [ -0.0002540200000000, 0.0013799200000000, -0.0008549800000000 ] - [ 0.0000706700000000, -0.0004066800000000, 0.0013209800000000 ] - [ -0.0003475600000000, 0.0001143200000000, 0.0012534400000000 ] - [ -0.0062948700000000, 0.0185568500000000, -0.0159446300000000 ] - [ -0.0007058400000000, 0.0000937000000000, -0.0008035100000000 ] - [ -0.0031641200000000, -0.0032895800000000, 0.0015428900000000 ] - [ -0.0001104700000000, -0.0004991200000000, -0.0007049700000000 ] - [ 0.0022930800000000, 0.0007002700000000, 0.0021961700000000 ] - [ -0.0012211700000000, 0.0007603600000000, 0.0010073600000000 ] - [ -0.0006713000000000, -0.0002029700000000, 0.0025580300000000 ] - [ 0.0002099400000000, 0.0000926100000000, 0.0008319900000000 ] - [ 0.0032175100000000, 0.0003111700000000, -0.0027689700000000 ] - [ -0.0002340500000000, -0.0002386600000000, -0.0002839000000000 ] - [ -0.0013824300000000, -0.0004664900000000, 0.0010902500000000 ] - [ -0.0001119900000000, 0.0005041000000000, 0.0001386900000000 ] - [ -0.0019441600000000, -0.0028575000000000, 0.0037618500000000 ] - [ 0.0002294000000000, -0.0004734600000000, -0.0000258900000000 ] - [ 0.0024028400000000, 0.0035060400000000, -0.0015322600000000 ] - [ -0.0005971700000000, -0.0002611000000000, 0.0000487600000000 ] - [ 0.0002713200000000, 0.0000158300000000, -0.0029499800000000 ] - [ 0.0000855900000000, 0.0002003900000000, -0.0003414300000000 ] - [ -0.0003945400000000, -0.0000040400000000, 0.0038187400000000 ] - [ 0.0002043100000000, 0.0002459600000000, 0.0002285300000000 ] - [ 0.0001439100000000, -0.0000704900000000, -0.0009718600000000 ] - [ 0.0000033600000000, -0.0001791300000000, -0.0000006800000000 ] - [ -0.0007929600000000, -0.0000071400000000, 0.0014298100000000 ] - [ 0.0003862100000000, -0.0001393000000000, 0.0001239300000000 ] - [ 0.0003111500000000, 0.0002227000000000, -0.0009398900000000 ] - [ -0.0001517300000000, 0.0002404700000000, -0.0007368200000000 ] - [ 0.0004885000000000, -0.0004294900000000, -0.0003299900000000 ] - [ -0.0003280100000000, -0.0001616300000000, 0.0006203500000000 ] - [ -0.0033192900000000, -0.0002745200000000, -0.0019686100000000 ] - [ 0.0011291200000000, -0.0004660700000000, -0.0005412000000000 ] - [ -0.0004654600000000, -0.0001865200000000, 0.0013467600000000 ] - [ -0.0031055400000000, 0.0001090500000000, 0.0041624500000000 ]- atom: 25 displacement: [ 0.0015680908453665, 0.0000000000000000, -0.0098762893386473 ] forces: - [ 0.0001720900000000, 0.0002035300000000, 0.0014311900000000 ] - [ -0.0002017800000000, 0.0001419100000000, 0.0001128400000000 ] - [ 0.0229424400000000, -0.0132067200000000, -0.0395544900000000 ] - [ -0.0004121500000000, 0.0001174500000000, -0.0003807900000000 ] - [ -0.0010732600000000, 0.0009800000000000, 0.0022537700000000 ] - [ 0.0009179000000000, -0.0010957100000000, 0.0012858500000000 ] - [ -0.0011237800000000, 0.0019032700000000, -0.0037396200000000 ] - [ -0.0014952400000000, -0.0009169500000000, -0.0011088800000000 ] - [ -0.0001090700000000, -0.0002082800000000, 0.0003228900000000 ] - [ -0.0006985600000000, 0.0004828500000000, 0.0007384200000000 ] - [ -0.0007311200000000, -0.0034430000000000, 0.0009301900000000 ] - [ -0.0000857000000000, -0.0001735400000000, -0.0000096900000000 ] - [ 0.0007670100000000, -0.0008444400000000, -0.0005971200000000 ] - [ 0.0013854200000000, 0.0004782700000000, -0.0013050500000000 ] - [ 0.0062843500000000, 0.0038619500000000, -0.0031927500000000 ] - [ -0.0008619900000000, -0.0003035400000000, 0.0004657300000000 ] - [ -0.0027239400000000, 0.0009151000000000, 0.0025307000000000 ] - [ 0.0000094200000000, 0.0003589800000000, 0.0001138100000000 ] - [ 0.0008467300000000, 0.0028028800000000, 0.0022134300000000 ] - [ -0.0010672200000000, 0.0007570100000000, 0.0004452000000000 ] - [ 0.0145291200000000, 0.0280869000000000, -0.0601353000000000 ] - [ -0.0006132300000000, 0.0000496600000000, -0.0000373300000000 ] - [ -0.0053345000000000, -0.0060243600000000, 0.0016457500000000 ] - [ -0.0002156900000000, -0.0002715600000000, -0.0000964000000000 ] - [ -0.0731995600000000, -0.0110741600000000, 0.1001111700000000 ] - [ 0.0004442900000000, -0.0000721600000000, 0.0003727900000000 ] - [ 0.0004553100000000, -0.0005534400000000, -0.0013098200000000 ] - [ 0.0001146300000000, -0.0002226700000000, -0.0001597100000000 ] - [ -0.0026329500000000, 0.0021992200000000, 0.0047386800000000 ] - [ 0.0000535900000000, 0.0000313600000000, 0.0006325900000000 ] - [ -0.0009806000000000, -0.0144644600000000, -0.0059551100000000 ] - [ 0.0005009900000000, 0.0000958700000000, 0.0000058200000000 ] - [ -0.0003829100000000, 0.0014592300000000, -0.0003427800000000 ] - [ 0.0000498200000000, 0.0001917400000000, 0.0002862600000000 ] - [ 0.0001481900000000, 0.0000324400000000, -0.0013461300000000 ] - [ 0.0003328900000000, 0.0001580600000000, -0.0004714600000000 ] - [ 0.0103557000000000, 0.0241324000000000, 0.0063702500000000 ] - [ 0.0002835500000000, -0.0004374200000000, 0.0000282700000000 ] - [ 0.0007436600000000, -0.0008186600000000, -0.0034136900000000 ] - [ 0.0005640800000000, 0.0004344700000000, -0.0003155800000000 ] - [ -0.0001256100000000, -0.0013740100000000, -0.0003567000000000 ] - [ 0.0003925100000000, -0.0004648100000000, -0.0001001300000000 ] - [ 0.0175630200000000, 0.0014899800000000, -0.0086310500000000 ] - [ -0.0002355700000000, 0.0001394700000000, 0.0001902400000000 ] - [ 0.0003651600000000, 0.0015170200000000, 0.0009620600000000 ] - [ 0.0003026400000000, -0.0012687800000000, 0.0009526500000000 ] - [ -0.0000330300000000, 0.0002658500000000, -0.0012242000000000 ] - [ 0.0003735400000000, -0.0002553500000000, -0.0011601500000000 ] - [ 0.0063918700000000, -0.0189657000000000, 0.0155572600000000 ] - [ 0.0007305200000000, -0.0003068200000000, 0.0005830100000000 ] - [ 0.0031067400000000, 0.0030886000000000, -0.0013182100000000 ] - [ 0.0000987700000000, 0.0002943000000000, 0.0009414400000000 ] - [ -0.0022938100000000, -0.0004796700000000, -0.0019683600000000 ] - [ 0.0011893800000000, -0.0005377100000000, -0.0007974800000000 ] - [ 0.0006899800000000, 0.0004237800000000, -0.0027775600000000 ] - [ -0.0001793900000000, 0.0001240800000000, -0.0010434300000000 ] - [ -0.0032277600000000, -0.0012748300000000, 0.0027819800000000 ] - [ 0.0002321100000000, -0.0007254300000000, 0.0002870700000000 ] - [ 0.0013747200000000, 0.0014166400000000, -0.0010877400000000 ] - [ 0.0001157300000000, 0.0004532400000000, -0.0001406600000000 ] - [ 0.0018912700000000, 0.0026908900000000, -0.0038301500000000 ] - [ -0.0002599200000000, 0.0003336100000000, -0.0000682300000000 ] - [ -0.0024453400000000, -0.0034158300000000, 0.0014594600000000 ] - [ 0.0005626400000000, 0.0003948900000000, -0.0001417200000000 ] - [ -0.0000840300000000, 0.0003114400000000, 0.0027458700000000 ] - [ 0.0001066400000000, 0.0001234000000000, 0.0001359800000000 ] - [ 0.0003244800000000, 0.0001363800000000, -0.0033057500000000 ] - [ -0.0003965500000000, 0.0000763300000000, -0.0000236400000000 ] - [ -0.0003346200000000, -0.0002386900000000, 0.0011622200000000 ] - [ -0.0001979800000000, -0.0001420300000000, 0.0001999200000000 ] - [ 0.0009957800000000, -0.0002985200000000, -0.0016201900000000 ] - [ -0.0001967400000000, -0.0001818500000000, -0.0003245200000000 ] - [ -0.0001196000000000, 0.0001008000000000, 0.0007323500000000 ] - [ 0.0003451000000000, 0.0000819500000000, 0.0005284800000000 ] - [ -0.0006898300000000, 0.0007553100000000, 0.0005540300000000 ] - [ 0.0001341500000000, 0.0004824600000000, -0.0004132400000000 ] - [ 0.0031250700000000, -0.0000563400000000, 0.0021379400000000 ] - [ -0.0013216000000000, 0.0001405800000000, 0.0007410900000000 ] - [ 0.0006575300000000, -0.0001364500000000, -0.0015441600000000 ] - [ 0.0031140500000000, -0.0004616400000000, -0.0043396400000000 ]- atom: 29 displacement: [ 0.0099988925294862, 0.0000000000000000, -0.0001488226588418 ] forces: - [ 0.0023554800000000, -0.0008056700000000, 0.0016263500000000 ] - [ -0.0018024500000000, 0.0002429900000000, -0.0008180700000000 ] - [ 0.0273225800000000, -0.0061448400000000, 0.0054735700000000 ] - [ -0.0044264300000000, -0.0013719000000000, -0.0016760800000000 ] - [ -0.0014556900000000, 0.0010318500000000, -0.0001413900000000 ] - [ 0.0018363100000000, -0.0012727400000000, 0.0000072300000000 ] - [ -0.0028606300000000, -0.0009087800000000, -0.0004495300000000 ] - [ -0.0032161000000000, 0.0070187500000000, 0.0028087200000000 ] - [ 0.0029645100000000, 0.0002723600000000, -0.0000050300000000 ] - [ -0.0026716300000000, -0.0006269700000000, 0.0003704700000000 ] - [ -0.0026542200000000, 0.0003042700000000, 0.0011841700000000 ] - [ -0.0000309500000000, 0.0016617700000000, -0.0014360900000000 ] - [ 0.1863136200000000, -0.0999315700000000, -0.0579881100000000 ] - [ -0.0056089800000000, -0.0003407800000000, 0.0021674400000000 ] - [ -0.0089644400000000, -0.0060189900000000, 0.0022234600000000 ] - [ -0.0150255200000000, 0.0083805100000000, 0.0078404000000000 ] - [ 0.0008327300000000, 0.0002939500000000, -0.0002092000000000 ] - [ -0.0008795300000000, 0.0004125000000000, 0.0002708000000000 ] - [ 0.0019456300000000, 0.0006521900000000, -0.0001046600000000 ] - [ -0.0020437000000000, 0.0005756900000000, 0.0005290400000000 ] - [ 0.0035594200000000, 0.0093502300000000, -0.0017139400000000 ] - [ -0.0022303300000000, -0.0010622500000000, 0.0010933900000000 ] - [ 0.0051426800000000, 0.0021558800000000, -0.0021952700000000 ] - [ -0.0034079800000000, -0.0005000700000000, 0.0013813100000000 ] - [ 0.0086098900000000, -0.0186286700000000, 0.0041287000000000 ] - [ 0.0023268600000000, 0.0013105700000000, 0.0003845300000000 ] - [ -0.0006874300000000, 0.0001369800000000, -0.0002200000000000 ] - [ 0.0007845300000000, -0.0003858900000000, -0.0001665300000000 ] - [ -0.2875686500000000, 0.1661240800000000, 0.0743901300000000 ] - [ 0.0043445100000000, -0.0014302200000000, 0.0001320500000000 ] - [ 0.0127032800000000, 0.0015569200000000, 0.0173391300000000 ] - [ 0.0089375000000000, 0.0024026400000000, -0.0028908100000000 ] - [ 0.0012771500000000, 0.0014692400000000, -0.0034179100000000 ] - [ 0.0013129100000000, -0.0004718000000000, 0.0016028400000000 ] - [ -0.0027326700000000, -0.0004384100000000, -0.0010408800000000 ] - [ 0.0024448000000000, 0.0008810700000000, -0.0000504300000000 ] - [ -0.0053983100000000, -0.0030215200000000, 0.0023401900000000 ] - [ 0.0030386600000000, -0.0004049300000000, -0.0012499900000000 ] - [ -0.0014144400000000, 0.0000508600000000, -0.0000714500000000 ] - [ 0.0015184600000000, 0.0004611700000000, -0.0003499300000000 ] - [ -0.0017343000000000, -0.0000573000000000, 0.0000504300000000 ] - [ 0.0012624800000000, -0.0003588800000000, 0.0000985700000000 ] - [ -0.0068187500000000, -0.0006838600000000, -0.0001659100000000 ] - [ 0.0023940600000000, 0.0006679800000000, -0.0001847900000000 ] - [ 0.0019868700000000, -0.0325084500000000, -0.0058428000000000 ] - [ 0.0024789800000000, 0.0003188600000000, -0.0002805200000000 ] - [ -0.0017066100000000, 0.0001315500000000, -0.0009616600000000 ] - [ 0.0017049600000000, 0.0000259100000000, 0.0004965000000000 ] - [ 0.0018121900000000, -0.0034016800000000, -0.0005061500000000 ] - [ 0.0018101800000000, -0.0020266000000000, 0.0000389800000000 ] - [ -0.0032920000000000, -0.0044191100000000, -0.0012381900000000 ] - [ 0.0027483700000000, 0.0010945300000000, 0.0002256500000000 ] - [ -0.0025913500000000, 0.0003397600000000, -0.0001495600000000 ] - [ 0.0017600500000000, -0.0007210000000000, 0.0000961900000000 ] - [ 0.0000725500000000, -0.0005722000000000, 0.0005203500000000 ] - [ 0.0000502700000000, 0.0006142600000000, -0.0007277300000000 ] - [ 0.0053878500000000, 0.0002124500000000, -0.0020096000000000 ] - [ 0.0538833300000000, -0.0123593800000000, -0.0355071200000000 ] - [ 0.0024221200000000, 0.0007304400000000, -0.0007274400000000 ] - [ -0.0016654400000000, 0.0003430400000000, 0.0008462700000000 ] - [ 0.0014687900000000, -0.0005547900000000, -0.0010423200000000 ] - [ 0.0003679500000000, 0.0000006600000000, 0.0023105900000000 ] - [ 0.0020436100000000, 0.0035296700000000, 0.0001841300000000 ] - [ 0.0034697800000000, -0.0061252900000000, -0.0026857300000000 ] - [ 0.0020101400000000, 0.0006005500000000, -0.0006231600000000 ] - [ -0.0013002100000000, -0.0001980800000000, 0.0002707900000000 ] - [ 0.0053380400000000, -0.0014475200000000, -0.0017707900000000 ] - [ -0.0016473700000000, 0.0000321600000000, -0.0006255400000000 ] - [ 0.0030234000000000, -0.0012936500000000, 0.0003286300000000 ] - [ -0.0020790000000000, 0.0002965000000000, 0.0003046700000000 ] - [ 0.0036751400000000, -0.0037036800000000, 0.0003682500000000 ] - [ -0.0019557900000000, 0.0002059100000000, -0.0008935600000000 ] - [ 0.0007560000000000, 0.0007275900000000, 0.0010597400000000 ] - [ -0.0006557800000000, -0.0002297700000000, -0.0006502400000000 ] - [ -0.0010464800000000, -0.0000871500000000, 0.0004054200000000 ] - [ 0.0001622900000000, 0.0013510200000000, -0.0018598200000000 ] - [ -0.0018275900000000, 0.0008532600000000, -0.0008975300000000 ] - [ 0.0003932500000000, -0.0022045500000000, 0.0019481800000000 ] - [ 0.0035929200000000, -0.0023354400000000, -0.0015325700000000 ] - [ -0.0022463100000000, 0.0002317700000000, 0.0002307600000000 ]- atom: 29 displacement: [ -0.0099988925294862, 0.0000000000000000, 0.0001488226588418 ] forces: - [ -0.0023592400000000, 0.0007927100000000, -0.0016246900000000 ] - [ 0.0018024900000000, -0.0002602500000000, 0.0008191400000000 ] - [ -0.0278563200000000, 0.0069829200000000, -0.0063092600000000 ] - [ 0.0044112400000000, 0.0013737900000000, 0.0016646900000000 ] - [ 0.0014520300000000, -0.0010561600000000, 0.0001383000000000 ] - [ -0.0018233500000000, 0.0012488100000000, 0.0000055700000000 ] - [ 0.0028535000000000, 0.0009328000000000, 0.0004488800000000 ] - [ 0.0032377600000000, -0.0069895300000000, -0.0028324800000000 ] - [ -0.0027353400000000, -0.0000098300000000, -0.0001306500000000 ] - [ 0.0028916400000000, 0.0008907700000000, -0.0005133200000000 ] - [ 0.0024314700000000, -0.0000369800000000, -0.0010408100000000 ] - [ -0.0001832300000000, -0.0014015700000000, 0.0015732200000000 ] - [ -0.1784639000000000, 0.0920571500000000, 0.0537408700000000 ] - [ 0.0058244700000000, 0.0000788600000000, -0.0023099900000000 ] - [ 0.0087092000000000, 0.0057291800000000, -0.0020446300000000 ] - [ 0.0147486500000000, -0.0085687600000000, -0.0076968300000000 ] - [ -0.0006152800000000, -0.0000234000000000, 0.0000616600000000 ] - [ 0.0011066700000000, -0.0001422000000000, -0.0004159200000000 ] - [ -0.0021793700000000, -0.0003768700000000, 0.0002533900000000 ] - [ 0.0018191400000000, -0.0003079400000000, -0.0003838600000000 ] - [ -0.0033599500000000, -0.0095884100000000, 0.0015753200000000 ] - [ 0.0024647900000000, 0.0007848700000000, -0.0012408700000000 ] - [ -0.0053553900000000, -0.0023218400000000, 0.0023697400000000 ] - [ 0.0031798000000000, 0.0002291500000000, -0.0012327200000000 ] - [ -0.0086262100000000, 0.0189014000000000, -0.0040854800000000 ] - [ -0.0022893300000000, -0.0011584100000000, -0.0002870100000000 ] - [ 0.0007254000000000, -0.0002763300000000, 0.0003144400000000 ] - [ -0.0007486300000000, 0.0002462500000000, 0.0002557600000000 ] - [ 0.2797230200000000, -0.1594107900000000, -0.0690099800000000 ] - [ -0.0043078400000000, 0.0012148800000000, -0.0003439000000000 ] - [ -0.0126892800000000, -0.0017330300000000, -0.0172719000000000 ] - [ -0.0088881400000000, -0.0025995900000000, 0.0030848100000000 ] - [ -0.0012966700000000, -0.0012646500000000, 0.0036475900000000 ] - [ -0.0013398500000000, 0.0006875600000000, -0.0013780800000000 ] - [ 0.0027528000000000, 0.0006507700000000, 0.0008207600000000 ] - [ -0.0024144100000000, -0.0006667600000000, -0.0001708700000000 ] - [ 0.0054189200000000, 0.0020432300000000, -0.0023567800000000 ] - [ -0.0030357900000000, -0.0005502500000000, 0.0012508000000000 ] - [ 0.0014206000000000, 0.0009046100000000, 0.0000720400000000 ] - [ -0.0015167100000000, 0.0004948900000000, 0.0003498900000000 ] - [ 0.0017013300000000, -0.0000857300000000, -0.0001424800000000 ] - [ -0.0012951200000000, 0.0002217400000000, -0.0001894200000000 ] - [ 0.0067707700000000, 0.0006337200000000, 0.0002027400000000 ] - [ -0.0024209500000000, -0.0005252400000000, 0.0000927800000000 ] - [ -0.0021815400000000, 0.0325231000000000, 0.0058679200000000 ] - [ -0.0024363400000000, -0.0001869000000000, 0.0003719400000000 ] - [ 0.0017351200000000, -0.0002601500000000, 0.0010463300000000 ] - [ -0.0016653300000000, -0.0001591700000000, -0.0004050200000000 ] - [ -0.0017773100000000, 0.0031843300000000, 0.0002898800000000 ] - [ -0.0018028400000000, 0.0018182000000000, -0.0002539100000000 ] - [ 0.0032341500000000, 0.0041551800000000, 0.0014494700000000 ] - [ -0.0027640900000000, -0.0013058000000000, -0.0000076100000000 ] - [ 0.0025648600000000, -0.0001391900000000, 0.0003482500000000 ] - [ -0.0017791100000000, 0.0009352300000000, 0.0001246300000000 ] - [ -0.0000403700000000, 0.0007873500000000, -0.0007330200000000 ] - [ -0.0000325500000000, -0.0004003300000000, 0.0005051600000000 ] - [ -0.0053689700000000, -0.0011671200000000, 0.0019930900000000 ] - [ -0.0529011700000000, 0.0111883700000000, 0.0347209800000000 ] - [ -0.0024180400000000, 0.0002253300000000, 0.0007260300000000 ] - [ 0.0016580100000000, 0.0006143200000000, -0.0008486600000000 ] - [ -0.0015023400000000, 0.0004233800000000, 0.0009538000000000 ] - [ -0.0004113500000000, -0.0001279500000000, -0.0023975200000000 ] - [ -0.0020696700000000, -0.0033870600000000, -0.0002808100000000 ] - [ -0.0035033800000000, 0.0061956800000000, 0.0025962100000000 ] - [ -0.0018191900000000, -0.0002882600000000, 0.0004102600000000 ] - [ 0.0014910500000000, 0.0005128200000000, -0.0004635700000000 ] - [ -0.0056290200000000, 0.0018730800000000, 0.0022066600000000 ] - [ 0.0014543300000000, 0.0002829600000000, 0.0008202100000000 ] - [ -0.0032138700000000, 0.0009711700000000, -0.0001342600000000 ] - [ 0.0018822100000000, -0.0006094600000000, -0.0001022700000000 ] - [ -0.0035160500000000, 0.0033356600000000, -0.0005553300000000 ] - [ 0.0021461400000000, -0.0005174500000000, 0.0006895600000000 ] - [ -0.0005568400000000, -0.0004033200000000, -0.0012542300000000 ] - [ 0.0008460300000000, 0.0005496500000000, 0.0004513900000000 ] - [ 0.0008522900000000, 0.0004065800000000, -0.0002072800000000 ] - [ -0.0003488300000000, -0.0010305800000000, 0.0020600900000000 ] - [ 0.0016282300000000, -0.0011707700000000, 0.0010962600000000 ] - [ -0.0005675000000000, 0.0018671500000000, -0.0017433400000000 ] - [ -0.0032689400000000, 0.0021113400000000, 0.0013577000000000 ] - [ 0.0024368300000000, -0.0005529100000000, -0.0004294000000000 ]- atom: 29 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0007653000000000, -0.0006518800000000, 0.0003984200000000 ] - [ 0.0007405600000000, -0.0004037500000000, 0.0004690900000000 ] - [ -0.0087468100000000, 0.0283494800000000, -0.0105948100000000 ] - [ 0.0013709500000000, 0.0007392000000000, 0.0005264900000000 ] - [ 0.0007524300000000, 0.0000724600000000, 0.0001148500000000 ] - [ -0.0014274100000000, 0.0007214300000000, -0.0015763600000000 ] - [ 0.0009041600000000, -0.0010395100000000, 0.0008808500000000 ] - [ 0.0073216700000000, -0.0103145600000000, -0.0088180800000000 ] - [ -0.0008184000000000, 0.0021857900000000, 0.0002828300000000 ] - [ 0.0008705000000000, 0.0007859400000000, -0.0001915500000000 ] - [ -0.0005281000000000, 0.0021120600000000, 0.0000103000000000 ] - [ -0.0000089200000000, 0.0029654800000000, 0.0010430200000000 ] - [ -0.0947914900000000, 0.1264120700000000, 0.0369744500000000 ] - [ 0.0016433900000000, 0.0000582000000000, -0.0007513000000000 ] - [ 0.0009002500000000, 0.0026499300000000, -0.0007295400000000 ] - [ 0.0052213600000000, 0.0000368900000000, -0.0028762100000000 ] - [ 0.0004849800000000, -0.0011405400000000, 0.0000354200000000 ] - [ -0.0000509900000000, -0.0007959400000000, -0.0000747900000000 ] - [ 0.0012478600000000, -0.0040552000000000, -0.0005514400000000 ] - [ 0.0006113800000000, -0.0005335900000000, 0.0000025600000000 ] - [ -0.0009960300000000, -0.0105610200000000, 0.0006630100000000 ] - [ 0.0019295100000000, -0.0015075200000000, -0.0009886700000000 ] - [ -0.0041015400000000, -0.0130774100000000, -0.0013149800000000 ] - [ 0.0014343200000000, -0.0002857700000000, -0.0005428000000000 ] - [ -0.0123331400000000, 0.0156521300000000, -0.0042469600000000 ] - [ -0.0004487600000000, 0.0007892900000000, -0.0001743900000000 ] - [ 0.0002841200000000, 0.0009349700000000, 0.0000137600000000 ] - [ -0.0001896600000000, 0.0006045700000000, 0.0000683600000000 ] - [ 0.1601600100000000, -0.2148421400000000, -0.0213344600000000 ] - [ -0.0013126200000000, 0.0000837300000000, -0.0002356200000000 ] - [ -0.0016255600000000, -0.0060066200000000, -0.0018174000000000 ] - [ -0.0025252200000000, -0.0017905800000000, 0.0009389500000000 ] - [ 0.0013481200000000, -0.0008772800000000, -0.0007108800000000 ] - [ -0.0006146600000000, -0.0007307000000000, -0.0013809400000000 ] - [ 0.0005635400000000, -0.0002573400000000, 0.0002980700000000 ] - [ -0.0007622100000000, -0.0002048900000000, -0.0001932600000000 ] - [ 0.0020841000000000, 0.0048670100000000, 0.0002937200000000 ] - [ -0.0016106100000000, -0.0001384100000000, 0.0007001200000000 ] - [ -0.0001844900000000, 0.0015554300000000, 0.0003140200000000 ] - [ -0.0003058200000000, 0.0007254000000000, 0.0000604400000000 ] - [ 0.0001964300000000, 0.0030247800000000, -0.0013873500000000 ] - [ -0.0005660300000000, 0.0004065300000000, -0.0002196900000000 ] - [ 0.0018313300000000, 0.0172665700000000, -0.0143045800000000 ] - [ -0.0009271100000000, -0.0000427400000000, 0.0000138200000000 ] - [ -0.0379088100000000, 0.0535018800000000, 0.0128495800000000 ] - [ -0.0007547300000000, 0.0001782000000000, 0.0001257700000000 ] - [ 0.0007040700000000, -0.0015571000000000, 0.0004738800000000 ] - [ -0.0005283000000000, -0.0004916600000000, -0.0000226100000000 ] - [ -0.0019060100000000, 0.0046687300000000, 0.0007522600000000 ] - [ -0.0032584500000000, 0.0046407000000000, 0.0002045000000000 ] - [ 0.0043223500000000, 0.0083313000000000, 0.0025701000000000 ] - [ -0.0012166100000000, -0.0001859300000000, -0.0000435700000000 ] - [ 0.0002774000000000, 0.0035111300000000, 0.0034396800000000 ] - [ -0.0008416100000000, 0.0004822600000000, 0.0001392300000000 ] - [ -0.0005052500000000, 0.0003767600000000, -0.0006778400000000 ] - [ 0.0007019700000000, 0.0003765400000000, 0.0004070500000000 ] - [ -0.0014383600000000, -0.0012350100000000, 0.0001978800000000 ] - [ -0.0048621200000000, -0.0126252900000000, 0.0032302300000000 ] - [ -0.0001851500000000, 0.0000882300000000, 0.0000306400000000 ] - [ 0.0002622500000000, -0.0005225900000000, -0.0010022600000000 ] - [ -0.0006326500000000, -0.0011436200000000, 0.0005134300000000 ] - [ 0.0011798300000000, -0.0020078600000000, 0.0007343000000000 ] - [ 0.0002490500000000, -0.0009661300000000, 0.0003947600000000 ] - [ -0.0031728700000000, 0.0000210700000000, 0.0026764200000000 ] - [ 0.0000341400000000, 0.0010449100000000, 0.0007804000000000 ] - [ 0.0004134800000000, 0.0004146800000000, -0.0003238000000000 ] - [ -0.0018584100000000, 0.0042059900000000, 0.0015227800000000 ] - [ 0.0001523200000000, 0.0003986000000000, 0.0003437500000000 ] - [ -0.0019217000000000, -0.0011249900000000, -0.0025914300000000 ] - [ 0.0007226500000000, -0.0003588500000000, -0.0000545500000000 ] - [ -0.0045639100000000, -0.0016871800000000, 0.0011130100000000 ] - [ 0.0015197000000000, -0.0002653500000000, 0.0002944100000000 ] - [ -0.0002107900000000, -0.0005191200000000, -0.0006711400000000 ] - [ 0.0003627200000000, -0.0000359600000000, -0.0000010600000000 ] - [ 0.0001952400000000, -0.0001822200000000, -0.0000828600000000 ] - [ 0.0005151500000000, -0.0022163300000000, 0.0032430300000000 ] - [ 0.0009754000000000, -0.0000452100000000, 0.0009438500000000 ] - [ -0.0015139300000000, 0.0004940000000000, 0.0000297300000000 ] - [ -0.0032780500000000, 0.0006763400000000, -0.0001981200000000 ] - [ 0.0017099300000000, 0.0000171300000000, -0.0004279300000000 ]- atom: 29 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0007708800000000, 0.0006146800000000, -0.0003967500000000 ] - [ -0.0007421000000000, 0.0003786700000000, -0.0004705200000000 ] - [ 0.0077262700000000, -0.0274925700000000, 0.0094045500000000 ] - [ -0.0013627300000000, -0.0007014600000000, -0.0005167100000000 ] - [ -0.0007494400000000, -0.0000843300000000, -0.0001148300000000 ] - [ 0.0014159700000000, -0.0007206000000000, 0.0015702800000000 ] - [ -0.0008988800000000, 0.0010427100000000, -0.0008718700000000 ] - [ -0.0073623600000000, 0.0103273000000000, 0.0088526400000000 ] - [ 0.0010395800000000, -0.0019213100000000, -0.0004225800000000 ] - [ -0.0006473300000000, -0.0005211100000000, 0.0000442000000000 ] - [ 0.0002955300000000, -0.0018361600000000, 0.0001381800000000 ] - [ -0.0002057400000000, -0.0027174100000000, -0.0008954000000000 ] - [ 0.1002343300000000, -0.1289459800000000, -0.0393135400000000 ] - [ -0.0014241600000000, -0.0003335500000000, 0.0006095600000000 ] - [ -0.0011688900000000, -0.0029622900000000, 0.0008954400000000 ] - [ -0.0053662800000000, -0.0004059500000000, 0.0029753700000000 ] - [ -0.0002490500000000, 0.0014016400000000, -0.0001808600000000 ] - [ 0.0002720800000000, 0.0010604600000000, -0.0000710900000000 ] - [ -0.0014585000000000, 0.0043110400000000, 0.0006895800000000 ] - [ -0.0008354800000000, 0.0007980500000000, 0.0001421200000000 ] - [ 0.0012371900000000, 0.0102699100000000, -0.0008163300000000 ] - [ -0.0017269400000000, 0.0012597100000000, 0.0008519700000000 ] - [ 0.0038748900000000, 0.0127898700000000, 0.0014531300000000 ] - [ -0.0016587800000000, 0.0000278200000000, 0.0006909200000000 ] - [ 0.0121690100000000, -0.0153835200000000, 0.0042782100000000 ] - [ 0.0004902100000000, -0.0006760100000000, 0.0002621300000000 ] - [ -0.0002547400000000, -0.0010631200000000, 0.0000771600000000 ] - [ 0.0002252300000000, -0.0007386400000000, 0.0000262000000000 ] - [ -0.1646586200000000, 0.2166786700000000, 0.0244815200000000 ] - [ 0.0013364100000000, -0.0002990400000000, 0.0000145900000000 ] - [ 0.0017222900000000, 0.0057847900000000, 0.0021435100000000 ] - [ 0.0024535800000000, 0.0015717200000000, -0.0007024200000000 ] - [ -0.0013631500000000, 0.0011021400000000, 0.0009146400000000 ] - [ 0.0005897800000000, 0.0009541000000000, 0.0016026200000000 ] - [ -0.0005378100000000, 0.0004782800000000, -0.0005143600000000 ] - [ 0.0007884300000000, 0.0004217200000000, -0.0000212800000000 ] - [ -0.0020944800000000, -0.0058212500000000, -0.0002924400000000 ] - [ 0.0016190400000000, -0.0008226700000000, -0.0007049600000000 ] - [ 0.0001746100000000, -0.0005963300000000, -0.0003104900000000 ] - [ 0.0003071300000000, 0.0002330100000000, -0.0000600500000000 ] - [ -0.0002368000000000, -0.0031492000000000, 0.0013013900000000 ] - [ 0.0005327300000000, -0.0005400900000000, 0.0001288900000000 ] - [ -0.0018692600000000, -0.0170278100000000, 0.0139969200000000 ] - [ 0.0008908500000000, 0.0001694300000000, -0.0001088700000000 ] - [ 0.0387352100000000, -0.0542707300000000, -0.0129801300000000 ] - [ 0.0007882900000000, -0.0000319400000000, -0.0000342100000000 ] - [ -0.0006679500000000, 0.0014136800000000, -0.0003789200000000 ] - [ 0.0005626700000000, 0.0003513100000000, 0.0001194100000000 ] - [ 0.0019095000000000, -0.0048527100000000, -0.0009589200000000 ] - [ 0.0033226100000000, -0.0048827300000000, -0.0004230600000000 ] - [ -0.0043259400000000, -0.0085426300000000, -0.0023682100000000 ] - [ 0.0011881100000000, -0.0000268200000000, 0.0002568900000000 ] - [ -0.0002992500000000, -0.0032849300000000, -0.0031887300000000 ] - [ 0.0008139400000000, -0.0002697500000000, 0.0000780500000000 ] - [ 0.0005225800000000, -0.0001685400000000, 0.0004605600000000 ] - [ -0.0006703700000000, -0.0001671900000000, -0.0006207200000000 ] - [ 0.0014544900000000, 0.0002759700000000, -0.0002090600000000 ] - [ 0.0044623700000000, 0.0118226500000000, -0.0029893200000000 ] - [ 0.0001880500000000, 0.0008708600000000, -0.0000304100000000 ] - [ -0.0002634200000000, 0.0014846800000000, 0.0009993500000000 ] - [ 0.0005977900000000, 0.0009995300000000, -0.0006056800000000 ] - [ -0.0012226400000000, 0.0018650400000000, -0.0008410600000000 ] - [ -0.0002811300000000, 0.0011276900000000, -0.0004927300000000 ] - [ 0.0031498100000000, 0.0001780800000000, -0.0027769400000000 ] - [ 0.0001621200000000, -0.0007107000000000, -0.0009839600000000 ] - [ -0.0002192700000000, -0.0000881100000000, 0.0001193100000000 ] - [ 0.0015969700000000, -0.0038533000000000, -0.0012248100000000 ] - [ -0.0003431900000000, -0.0000732800000000, -0.0001402800000000 ] - [ 0.0017386700000000, 0.0007860400000000, 0.0028039100000000 ] - [ -0.0009137100000000, 0.0000310700000000, 0.0002563400000000 ] - [ 0.0047054800000000, 0.0011920400000000, -0.0012936700000000 ] - [ -0.0013326200000000, -0.0000624600000000, -0.0004948800000000 ] - [ 0.0003981000000000, 0.0008350800000000, 0.0004704200000000 ] - [ -0.0001692300000000, 0.0003545900000000, -0.0002010500000000 ] - [ -0.0003854700000000, 0.0004998500000000, 0.0002840200000000 ] - [ -0.0007118100000000, 0.0025357700000000, -0.0030580900000000 ] - [ -0.0011651500000000, -0.0002665200000000, -0.0007366300000000 ] - [ 0.0013142500000000, -0.0007979200000000, 0.0001696900000000 ] - [ 0.0035768900000000, -0.0008563800000000, 0.0000285600000000 ] - [ -0.0015113000000000, -0.0003326200000000, 0.0002245700000000 ]- atom: 29 displacement: [ -0.0015680908453665, 0.0000000000000000, 0.0098762893386473 ] forces: - [ -0.0000578300000000, 0.0010347600000000, -0.0023123600000000 ] - [ -0.0003193100000000, 0.0002552900000000, -0.0003512700000000 ] - [ 0.0046157800000000, -0.0122625700000000, 0.0359118100000000 ] - [ 0.0013987100000000, 0.0010985900000000, 0.0008330300000000 ] - [ 0.0007661900000000, -0.0005676600000000, -0.0007776400000000 ] - [ -0.0012388400000000, -0.0010552600000000, -0.0028858900000000 ] - [ -0.0000141700000000, -0.0007214000000000, 0.0009054900000000 ] - [ 0.0001445800000000, -0.0021579500000000, -0.0010151600000000 ] - [ 0.0012369500000000, 0.0008215600000000, -0.0032627100000000 ] - [ 0.0008629100000000, -0.0004141600000000, -0.0009537000000000 ] - [ 0.0033831200000000, -0.0010667100000000, -0.0016125400000000 ] - [ -0.0033276100000000, 0.0030465100000000, -0.0000223300000000 ] - [ -0.0822860700000000, 0.0510960600000000, 0.0864580800000000 ] - [ 0.0000669900000000, -0.0009562700000000, 0.0004136500000000 ] - [ -0.0050330900000000, -0.0048406200000000, 0.0046734700000000 ] - [ 0.0060827300000000, -0.0057875800000000, -0.0073474000000000 ] - [ 0.0016276000000000, 0.0001382000000000, -0.0013134200000000 ] - [ -0.0002751000000000, -0.0002854600000000, -0.0001425000000000 ] - [ 0.0022586200000000, -0.0011213500000000, -0.0009470300000000 ] - [ -0.0001371900000000, -0.0000298300000000, 0.0002446000000000 ] - [ -0.0017568800000000, -0.0027804500000000, 0.0011059600000000 ] - [ 0.0005118300000000, 0.0000553900000000, -0.0001524100000000 ] - [ -0.0009610800000000, 0.0051368600000000, 0.0027862600000000 ] - [ 0.0004409600000000, 0.0000614500000000, -0.0002164000000000 ] - [ -0.0024135100000000, 0.0042431200000000, -0.0056007000000000 ] - [ -0.0003944500000000, -0.0004994700000000, -0.0007541000000000 ] - [ -0.0004575100000000, -0.0003274600000000, 0.0012337400000000 ] - [ 0.0002249900000000, 0.0000825200000000, 0.0004964700000000 ] - [ 0.1126689400000000, -0.0480725500000000, -0.1405888100000000 ] - [ -0.0004416400000000, -0.0000229000000000, -0.0009160500000000 ] - [ 0.0151451200000000, 0.0015920000000000, 0.0088156400000000 ] - [ -0.0043199600000000, -0.0013083200000000, 0.0030483400000000 ] - [ -0.0036723900000000, -0.0009125500000000, 0.0028977300000000 ] - [ 0.0012370300000000, -0.0012747200000000, -0.0009572200000000 ] - [ -0.0004440300000000, -0.0002111700000000, 0.0021928100000000 ] - [ -0.0002973000000000, 0.0000698700000000, 0.0006015800000000 ] - [ 0.0027374800000000, -0.0008995400000000, -0.0021123300000000 ] - [ -0.0005317300000000, -0.0004536100000000, 0.0001905600000000 ] - [ -0.0015989400000000, 0.0007874400000000, 0.0015622000000000 ] - [ 0.0002397700000000, 0.0006930700000000, 0.0000065700000000 ] - [ -0.0004114300000000, 0.0001392000000000, 0.0002761600000000 ] - [ -0.0000727100000000, -0.0000234500000000, -0.0002260000000000 ] - [ 0.0005642200000000, -0.0136817600000000, 0.0058992700000000 ] - [ -0.0004114400000000, -0.0003296800000000, 0.0000765900000000 ] - [ -0.0017229900000000, 0.0090055700000000, -0.0149009900000000 ] - [ -0.0002006200000000, 0.0006285800000000, -0.0005686900000000 ] - [ 0.0001868200000000, -0.0001263900000000, 0.0028565000000000 ] - [ -0.0001537600000000, 0.0001626600000000, 0.0009267200000000 ] - [ -0.0001283500000000, 0.0007100100000000, -0.0007733400000000 ] - [ -0.0006836800000000, 0.0010447900000000, -0.0008578600000000 ] - [ -0.0008264600000000, -0.0018613100000000, 0.0003068300000000 ] - [ -0.0003271900000000, -0.0001467900000000, 0.0001917000000000 ] - [ 0.0001824500000000, 0.0033448300000000, 0.0026104100000000 ] - [ -0.0003054900000000, 0.0002672900000000, -0.0000154700000000 ] - [ -0.0005851600000000, -0.0002925500000000, 0.0009480500000000 ] - [ 0.0006408000000000, 0.0005895100000000, 0.0011426500000000 ] - [ 0.0018417600000000, -0.0004518100000000, -0.0022689500000000 ] - [ -0.0386980700000000, 0.0075671000000000, 0.0087402300000000 ] - [ -0.0020838600000000, 0.0004805000000000, 0.0013456600000000 ] - [ 0.0007202700000000, 0.0001089700000000, 0.0017291500000000 ] - [ -0.0018452500000000, 0.0008323600000000, 0.0007570000000000 ] - [ 0.0028491200000000, -0.0006644000000000, 0.0021286800000000 ] - [ 0.0009775400000000, 0.0025942700000000, -0.0006940200000000 ] - [ -0.0009404800000000, 0.0035082600000000, 0.0017430900000000 ] - [ 0.0003366000000000, 0.0003091500000000, -0.0026785000000000 ] - [ 0.0000263600000000, 0.0003149900000000, -0.0010556900000000 ] - [ -0.0030870500000000, 0.0022842300000000, 0.0071971000000000 ] - [ -0.0004008800000000, 0.0001541200000000, 0.0007625500000000 ] - [ -0.0005088100000000, -0.0015009400000000, -0.0013886000000000 ] - [ 0.0003594000000000, -0.0004658800000000, -0.0003850000000000 ] - [ 0.0005560400000000, 0.0030728500000000, 0.0030226900000000 ] - [ 0.0005907100000000, -0.0003454200000000, 0.0006885200000000 ] - [ -0.0000177600000000, 0.0001306600000000, -0.0014562200000000 ] - [ 0.0001448700000000, 0.0000957000000000, -0.0005941800000000 ] - [ 0.0004732800000000, 0.0004341300000000, 0.0003637600000000 ] - [ -0.0009729600000000, 0.0002945900000000, 0.0013040100000000 ] - [ -0.0004929800000000, 0.0005339800000000, -0.0000007200000000 ] - [ 0.0006440800000000, 0.0007700500000000, -0.0015336900000000 ] - [ -0.0027562100000000, -0.0014569600000000, 0.0037942700000000 ] - [ 0.0008675600000000, -0.0002141400000000, 0.0004502900000000 ]- atom: 29 displacement: [ 0.0015680908453665, 0.0000000000000000, -0.0098762893386473 ] forces: - [ 0.0000626000000000, -0.0010436100000000, 0.0023071300000000 ] - [ 0.0003162800000000, -0.0002712000000000, 0.0003504000000000 ] - [ -0.0054403700000000, 0.0131057600000000, -0.0364811400000000 ] - [ -0.0013991300000000, -0.0010831900000000, -0.0008334200000000 ] - [ -0.0007639500000000, 0.0005442800000000, 0.0007766400000000 ] - [ 0.0012296700000000, 0.0010197900000000, 0.0028764700000000 ] - [ 0.0000097800000000, 0.0007446800000000, -0.0009078200000000 ] - [ -0.0001076200000000, 0.0021448300000000, 0.0009769700000000 ] - [ -0.0010082100000000, -0.0005504400000000, 0.0030911400000000 ] - [ -0.0006361300000000, 0.0006787200000000, 0.0008064800000000 ] - [ -0.0035967600000000, 0.0013284800000000, 0.0017532300000000 ] - [ 0.0030740500000000, -0.0027756600000000, 0.0001648100000000 ] - [ 0.0844995900000000, -0.0529898800000000, -0.0860463100000000 ] - [ 0.0001568300000000, 0.0006928800000000, -0.0005564600000000 ] - [ 0.0047937200000000, 0.0045849100000000, -0.0045363200000000 ] - [ -0.0062673400000000, 0.0055389800000000, 0.0075129700000000 ] - [ -0.0013974600000000, 0.0001271000000000, 0.0011640100000000 ] - [ 0.0004976900000000, 0.0005505600000000, -0.0000030800000000 ] - [ -0.0024797400000000, 0.0013835800000000, 0.0010931300000000 ] - [ -0.0000890000000000, 0.0002948900000000, -0.0000972300000000 ] - [ 0.0019843200000000, 0.0025494600000000, -0.0012503600000000 ] - [ -0.0002762600000000, -0.0003263600000000, 0.0000023700000000 ] - [ 0.0007350900000000, -0.0053916900000000, -0.0026504800000000 ] - [ -0.0006644800000000, -0.0003291100000000, 0.0003605400000000 ] - [ 0.0024820000000000, -0.0041517000000000, 0.0056988800000000 ] - [ 0.0004228400000000, 0.0006439500000000, 0.0008467800000000 ] - [ 0.0004889200000000, 0.0001901700000000, -0.0011364200000000 ] - [ -0.0001894700000000, -0.0002204800000000, -0.0004018200000000 ] - [ -0.1136677100000000, 0.0481003400000000, 0.1397783100000000 ] - [ 0.0004678500000000, -0.0001908700000000, 0.0006974900000000 ] - [ -0.0153240700000000, -0.0017968500000000, -0.0086923000000000 ] - [ 0.0042949700000000, 0.0010953200000000, -0.0028437900000000 ] - [ 0.0036253700000000, 0.0011176600000000, -0.0026752400000000 ] - [ -0.0012544300000000, 0.0014811800000000, 0.0011690400000000 ] - [ 0.0004644000000000, 0.0004183300000000, -0.0024016100000000 ] - [ 0.0003234400000000, 0.0001432800000000, -0.0008160900000000 ] - [ -0.0027375300000000, -0.0000608000000000, 0.0021191200000000 ] - [ 0.0005265700000000, -0.0005046200000000, -0.0001877100000000 ] - [ 0.0015948700000000, 0.0001748300000000, -0.0015587300000000 ] - [ -0.0002370800000000, 0.0002683000000000, -0.0000077800000000 ] - [ 0.0003758300000000, -0.0002785900000000, -0.0003732600000000 ] - [ 0.0000390000000000, -0.0001136800000000, 0.0001314300000000 ] - [ -0.0006029500000000, 0.0139605500000000, -0.0060338100000000 ] - [ 0.0003778000000000, 0.0004685300000000, -0.0001678100000000 ] - [ 0.0016003300000000, -0.0087161800000000, 0.0151132600000000 ] - [ 0.0002357500000000, -0.0004942200000000, 0.0006595600000000 ] - [ -0.0001503900000000, -0.0000042900000000, -0.0027490700000000 ] - [ 0.0001867000000000, -0.0002978400000000, -0.0008326400000000 ] - [ 0.0001621000000000, -0.0009387700000000, 0.0005530100000000 ] - [ 0.0006916600000000, -0.0012456400000000, 0.0006398300000000 ] - [ 0.0008031000000000, 0.0016612900000000, -0.0000746900000000 ] - [ 0.0003026100000000, -0.0000671600000000, 0.0000272800000000 ] - [ -0.0002042700000000, -0.0031120000000000, -0.0023922400000000 ] - [ 0.0002800700000000, -0.0000515900000000, 0.0002299500000000 ] - [ 0.0006076700000000, 0.0005061600000000, -0.0011607800000000 ] - [ -0.0006133300000000, -0.0003712500000000, -0.0013551500000000 ] - [ -0.0018421500000000, -0.0005072500000000, 0.0022744800000000 ] - [ 0.0391904000000000, -0.0085566300000000, -0.0086574000000000 ] - [ 0.0020774700000000, 0.0004792700000000, -0.0013417300000000 ] - [ -0.0007081100000000, 0.0008463900000000, -0.0017144800000000 ] - [ 0.0018034700000000, -0.0009632200000000, -0.0008498300000000 ] - [ -0.0028642100000000, 0.0005361100000000, -0.0022145700000000 ] - [ -0.0010056300000000, -0.0024631900000000, 0.0006051100000000 ] - [ 0.0008868400000000, -0.0033818200000000, -0.0018241000000000 ] - [ -0.0001403700000000, 0.0000098600000000, 0.0024725900000000 ] - [ 0.0001642100000000, 0.0000070700000000, 0.0008498100000000 ] - [ 0.0025179400000000, -0.0016766100000000, -0.0064929700000000 ] - [ 0.0002068000000000, 0.0001657000000000, -0.0005579100000000 ] - [ 0.0003172700000000, 0.0011864800000000, 0.0015838400000000 ] - [ -0.0005511200000000, 0.0001443400000000, 0.0005847700000000 ] - [ -0.0003833800000000, -0.0034182800000000, -0.0032016400000000 ] - [ -0.0003963600000000, 0.0000268500000000, -0.0008878700000000 ] - [ 0.0002105600000000, 0.0001953900000000, 0.0012470700000000 ] - [ 0.0000473400000000, 0.0002285500000000, 0.0003888900000000 ] - [ -0.0006655300000000, -0.0001094800000000, -0.0001579900000000 ] - [ 0.0007788700000000, 0.0000314200000000, -0.0010868300000000 ] - [ 0.0002978300000000, -0.0008577900000000, 0.0001987500000000 ] - [ -0.0008341200000000, -0.0010966100000000, 0.0017289100000000 ] - [ 0.0029644000000000, 0.0011431400000000, -0.0039750300000000 ] - [ -0.0006782300000000, -0.0001108100000000, -0.0006485200000000 ]- atom: 37 displacement: [ 0.0099988925294862, 0.0000000000000000, -0.0001488226588418 ] forces: - [ 0.0024224600000000, -0.0000064000000000, 0.0023800200000000 ] - [ -0.0019298400000000, -0.0000127300000000, -0.0003206800000000 ] - [ 0.0160652000000000, 0.0000080800000000, -0.0089342800000000 ] - [ -0.0034759200000000, 0.0000124100000000, -0.0005690700000000 ] - [ -0.0001802000000000, 0.0000930000000000, 0.0010129700000000 ] - [ -0.0001733200000000, -0.0001105400000000, 0.0010202800000000 ] - [ -0.0076337900000000, 0.0081353700000000, -0.0079742900000000 ] - [ -0.0076120700000000, -0.0081683200000000, -0.0080224200000000 ] - [ 0.0000716000000000, 0.0008467600000000, 0.0004434700000000 ] - [ -0.0010800000000000, -0.0000757500000000, 0.0000782800000000 ] - [ -0.0001554800000000, -0.0005798100000000, 0.0005891500000000 ] - [ -0.0012996500000000, 0.0003427700000000, 0.0002235800000000 ] - [ 0.0033310500000000, -0.0045749800000000, -0.0008290200000000 ] - [ -0.0025694100000000, 0.0023636500000000, 0.0009494800000000 ] - [ 0.0030930300000000, 0.0043340800000000, -0.0006803100000000 ] - [ -0.0027791600000000, -0.0026414800000000, 0.0010880200000000 ] - [ 0.0028538200000000, 0.0006224700000000, 0.0007959200000000 ] - [ -0.0029313400000000, -0.0004237100000000, 0.0009251900000000 ] - [ 0.0026265500000000, -0.0003735200000000, 0.0009526400000000 ] - [ -0.0031523100000000, 0.0006897700000000, 0.0010677400000000 ] - [ 0.1246928100000000, 0.0475651600000000, -0.0500610800000000 ] - [ -0.0062139200000000, 0.0013778000000000, 0.0014392500000000 ] - [ 0.1307760300000000, -0.0526925000000000, -0.0549014800000000 ] - [ -0.0064333100000000, -0.0016381800000000, 0.0015938100000000 ] - [ -0.0021680900000000, 0.0330959700000000, -0.0106746400000000 ] - [ 0.0027781800000000, -0.0009655800000000, 0.0002004000000000 ] - [ -0.0020846800000000, -0.0003053200000000, -0.0010803200000000 ] - [ 0.0017814400000000, 0.0002976100000000, -0.0002522500000000 ] - [ -0.0054034200000000, 0.0019718300000000, 0.0018323100000000 ] - [ 0.0030662500000000, -0.0017308600000000, -0.0001623600000000 ] - [ -0.0054228400000000, -0.0021958800000000, 0.0020532400000000 ] - [ 0.0030394400000000, 0.0015175400000000, 0.0000569200000000 ] - [ -0.0014500500000000, -0.0000788000000000, -0.0017615300000000 ] - [ 0.0015150600000000, -0.0001983500000000, 0.0005940300000000 ] - [ -0.0014347000000000, 0.0002914400000000, -0.0019801100000000 ] - [ 0.0015414600000000, 0.0004147700000000, 0.0003754700000000 ] - [ -0.3701552000000000, 0.0043117900000000, 0.1967085900000000 ] - [ 0.0052473800000000, -0.0004781000000000, -0.0019224100000000 ] - [ -0.0022938600000000, 0.0004808200000000, -0.0015308400000000 ] - [ 0.0028759400000000, 0.0004775200000000, -0.0009899900000000 ] - [ -0.0021216500000000, 0.0001760100000000, -0.0011959200000000 ] - [ 0.0017434000000000, -0.0004304800000000, -0.0003401700000000 ] - [ -0.0024394800000000, -0.0329878600000000, -0.0108000900000000 ] - [ 0.0027425300000000, 0.0010945700000000, 0.0001070100000000 ] - [ 0.0014872500000000, 0.0082649400000000, 0.0035926000000000 ] - [ 0.0032884900000000, -0.0034188000000000, 0.0003294700000000 ] - [ 0.0000728600000000, -0.0007208400000000, -0.0013586000000000 ] - [ 0.0006322300000000, 0.0001292900000000, 0.0000269100000000 ] - [ 0.0529928800000000, -0.0047727200000000, -0.0308184500000000 ] - [ 0.0054602300000000, -0.0015551000000000, 0.0026614800000000 ] - [ 0.0539065700000000, 0.0046436200000000, -0.0313278600000000 ] - [ 0.0054402500000000, 0.0013454300000000, 0.0028625800000000 ] - [ -0.0016845400000000, 0.0003888400000000, 0.0005400600000000 ] - [ 0.0023931100000000, -0.0000839200000000, -0.0016330500000000 ] - [ -0.0016540500000000, -0.0001680900000000, 0.0003276600000000 ] - [ 0.0024184300000000, 0.0002915300000000, -0.0018607700000000 ] - [ 0.0009120000000000, -0.0010399500000000, 0.0000181600000000 ] - [ 0.0008943000000000, 0.0000836100000000, 0.0000241500000000 ] - [ 0.0006323000000000, 0.0006594000000000, -0.0004409600000000 ] - [ 0.0006276800000000, 0.0002969800000000, -0.0004423600000000 ] - [ 0.0000399100000000, 0.0005850700000000, -0.0014504700000000 ] - [ 0.0005935400000000, -0.0002666400000000, -0.0000654000000000 ] - [ 0.0014686300000000, -0.0081007400000000, 0.0034828400000000 ] - [ 0.0032527000000000, 0.0035731800000000, 0.0002476900000000 ] - [ 0.0023600900000000, 0.0013213400000000, 0.0020129300000000 ] - [ -0.0011154000000000, 0.0001234900000000, -0.0002857700000000 ] - [ 0.0021691100000000, -0.0010022400000000, 0.0022162100000000 ] - [ -0.0013071100000000, 0.0001963100000000, -0.0000882300000000 ] - [ 0.0053348500000000, -0.0015268500000000, -0.0000823300000000 ] - [ -0.0021619500000000, 0.0000194100000000, -0.0002435200000000 ] - [ 0.0055034400000000, 0.0012093900000000, -0.0002591200000000 ] - [ -0.0019676400000000, -0.0003404300000000, -0.0004433700000000 ] - [ -0.0017059700000000, -0.0014448800000000, 0.0031456400000000 ] - [ -0.0002072400000000, 0.0003687800000000, -0.0015627900000000 ] - [ -0.0018974000000000, 0.0017569700000000, 0.0033359600000000 ] - [ -0.0003876900000000, -0.0000531300000000, -0.0013587700000000 ] - [ -0.0007841700000000, -0.0014502600000000, -0.0021723200000000 ] - [ -0.0031392300000000, 0.0023507200000000, 0.0010689400000000 ] - [ -0.0005889700000000, 0.0011383900000000, -0.0023743400000000 ] - [ -0.0029494600000000, -0.0026541800000000, 0.0008706700000000 ]- atom: 37 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, -0.0006974600000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000082700000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0095373800000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000338500000000, 0.0000000000000000 ] - [ -0.0004839400000000, 0.0002391300000000, 0.0001387600000000 ] - [ 0.0004839400000000, 0.0002391300000000, -0.0001387600000000 ] - [ 0.0022210700000000, 0.0005314300000000, -0.0006793100000000 ] - [ -0.0022210700000000, 0.0005314300000000, 0.0006793100000000 ] - [ 0.0000268600000000, -0.0014938000000000, -0.0002145500000000 ] - [ -0.0000970100000000, -0.0004057400000000, 0.0001287700000000 ] - [ -0.0000268600000000, -0.0014938000000000, 0.0002145500000000 ] - [ 0.0000970100000000, -0.0004057400000000, -0.0001287700000000 ] - [ 0.0018057100000000, -0.0075997400000000, 0.0005122000000000 ] - [ -0.0001061500000000, -0.0012557900000000, 0.0001494300000000 ] - [ -0.0018057100000000, -0.0075997400000000, -0.0005122000000000 ] - [ 0.0001061500000000, -0.0012557900000000, -0.0001494300000000 ] - [ -0.0000828800000000, 0.0025598500000000, 0.0001242000000000 ] - [ 0.0002416400000000, 0.0004853300000000, -0.0000823200000000 ] - [ 0.0000828800000000, 0.0025598500000000, -0.0001242000000000 ] - [ -0.0002416400000000, 0.0004853300000000, 0.0000823200000000 ] - [ 0.0477566200000000, 0.0951328400000000, -0.0315985900000000 ] - [ -0.0001663000000000, 0.0007321600000000, -0.0000682200000000 ] - [ -0.0477566200000000, 0.0951328400000000, 0.0315985900000000 ] - [ 0.0001663000000000, 0.0007321600000000, 0.0000682200000000 ] - [ 0.0256807100000000, 0.0340611000000000, -0.0204828200000000 ] - [ -0.0001131800000000, -0.0004275500000000, -0.0000157600000000 ] - [ -0.0001148500000000, -0.0010715400000000, -0.0012976200000000 ] - [ -0.0000043300000000, -0.0002542100000000, -0.0000022000000000 ] - [ -0.0025333400000000, 0.0052413800000000, -0.0009357600000000 ] - [ 0.0000873600000000, 0.0002338300000000, -0.0000718200000000 ] - [ 0.0025333400000000, 0.0052413800000000, 0.0009357600000000 ] - [ -0.0000873600000000, 0.0002338300000000, 0.0000718200000000 ] - [ -0.0004358400000000, 0.0011805600000000, 0.0003500800000000 ] - [ -0.0000273500000000, 0.0003541000000000, 0.0003206100000000 ] - [ 0.0004358400000000, 0.0011805600000000, -0.0003500800000000 ] - [ 0.0000273500000000, 0.0003541000000000, -0.0003206100000000 ] - [ 0.0000000000000000, -0.2442933500000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0007346500000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0006645400000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0003648300000000, 0.0000000000000000 ] - [ 0.0001148500000000, -0.0010715400000000, 0.0012976200000000 ] - [ 0.0000043300000000, -0.0002542100000000, 0.0000022000000000 ] - [ -0.0256807100000000, 0.0340611000000000, 0.0204828200000000 ] - [ 0.0001131800000000, -0.0004275500000000, 0.0000157600000000 ] - [ 0.0054969900000000, 0.0078291200000000, 0.0017250900000000 ] - [ -0.0004284900000000, 0.0009790800000000, 0.0002235300000000 ] - [ -0.0004345300000000, 0.0008797500000000, 0.0009277700000000 ] - [ 0.0002887200000000, 0.0002097300000000, 0.0000648000000000 ] - [ -0.0116560700000000, -0.0123546000000000, 0.0061737900000000 ] - [ 0.0007006800000000, -0.0008622700000000, 0.0000260200000000 ] - [ 0.0116560700000000, -0.0123546000000000, -0.0061737900000000 ] - [ -0.0007006800000000, -0.0008622700000000, -0.0000260200000000 ] - [ -0.0001564400000000, -0.0008950700000000, -0.0002923100000000 ] - [ 0.0002431900000000, -0.0002839100000000, 0.0001473800000000 ] - [ 0.0001564400000000, -0.0008950700000000, 0.0002923100000000 ] - [ -0.0002431900000000, -0.0002839100000000, -0.0001473800000000 ] - [ 0.0005792400000000, 0.0022060500000000, 0.0012788000000000 ] - [ -0.0005792400000000, 0.0022060500000000, -0.0012788000000000 ] - [ 0.0001796000000000, 0.0009804300000000, -0.0002198000000000 ] - [ -0.0001796000000000, 0.0009804300000000, 0.0002198000000000 ] - [ 0.0004345300000000, 0.0008797500000000, -0.0009277700000000 ] - [ -0.0002887200000000, 0.0002097300000000, -0.0000648000000000 ] - [ -0.0054969900000000, 0.0078291200000000, -0.0017250900000000 ] - [ 0.0004284900000000, 0.0009790800000000, -0.0002235300000000 ] - [ -0.0006859400000000, -0.0007687700000000, -0.0018396100000000 ] - [ 0.0001336300000000, 0.0001279000000000, -0.0001176400000000 ] - [ 0.0006859400000000, -0.0007687700000000, 0.0018396100000000 ] - [ -0.0001336300000000, 0.0001279000000000, 0.0001176400000000 ] - [ -0.0007410900000000, 0.0008240900000000, 0.0001852900000000 ] - [ 0.0000046200000000, -0.0002526600000000, 0.0001457000000000 ] - [ 0.0007410900000000, 0.0008240900000000, -0.0001852900000000 ] - [ -0.0000046200000000, -0.0002526600000000, -0.0001457000000000 ] - [ -0.0000212400000000, 0.0001456200000000, 0.0001021700000000 ] - [ 0.0007082500000000, 0.0003255200000000, 0.0006980200000000 ] - [ 0.0000212400000000, 0.0001456200000000, -0.0001021700000000 ] - [ -0.0007082500000000, 0.0003255200000000, -0.0006980200000000 ] - [ -0.0011572200000000, 0.0000534000000000, -0.0009632000000000 ] - [ 0.0018643900000000, 0.0003734500000000, -0.0003300500000000 ] - [ 0.0011572200000000, 0.0000534000000000, 0.0009632000000000 ] - [ -0.0018643900000000, 0.0003734500000000, 0.0003300500000000 ]- atom: 37 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, 0.0006818400000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0000250900000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0094867000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0000167200000000, 0.0000000000000000 ] - [ 0.0004850200000000, -0.0002636600000000, -0.0001401000000000 ] - [ -0.0004850200000000, -0.0002636600000000, 0.0001401000000000 ] - [ -0.0022312200000000, -0.0004833900000000, 0.0006533700000000 ] - [ 0.0022312200000000, -0.0004833900000000, -0.0006533700000000 ] - [ 0.0001959500000000, 0.0017613500000000, 0.0000695000000000 ] - [ 0.0003237400000000, 0.0006700000000000, -0.0002739600000000 ] - [ -0.0001959500000000, 0.0017613500000000, -0.0000695000000000 ] - [ -0.0003237400000000, 0.0006700000000000, 0.0002739600000000 ] - [ -0.0015798500000000, 0.0073270800000000, -0.0006553300000000 ] - [ 0.0003380600000000, 0.0009989800000000, -0.0002987900000000 ] - [ 0.0015798500000000, 0.0073270800000000, 0.0006553300000000 ] - [ -0.0003380600000000, 0.0009989800000000, 0.0002987900000000 ] - [ 0.0003118500000000, -0.0022901400000000, -0.0002708000000000 ] - [ -0.0000159400000000, -0.0002193600000000, -0.0000639100000000 ] - [ -0.0003118500000000, -0.0022901400000000, 0.0002708000000000 ] - [ 0.0000159400000000, -0.0002193600000000, 0.0000639100000000 ] - [ -0.0496379000000000, -0.0953124700000000, 0.0328061600000000 ] - [ 0.0003943400000000, -0.0010022300000000, -0.0000783000000000 ] - [ 0.0496379000000000, -0.0953124700000000, -0.0328061600000000 ] - [ -0.0003943400000000, -0.0010022300000000, 0.0000783000000000 ] - [ -0.0261555200000000, -0.0346007900000000, 0.0210372400000000 ] - [ 0.0001460500000000, 0.0005677000000000, 0.0001103400000000 ] - [ 0.0001459300000000, 0.0009312100000000, 0.0013876500000000 ] - [ 0.0000374700000000, 0.0001166700000000, 0.0000966900000000 ] - [ 0.0025602900000000, -0.0054478800000000, 0.0007214700000000 ] - [ -0.0000630900000000, -0.0004486900000000, -0.0001434500000000 ] - [ -0.0025602900000000, -0.0054478800000000, -0.0007214700000000 ] - [ 0.0000630900000000, -0.0004486900000000, 0.0001434500000000 ] - [ 0.0004072200000000, -0.0009690100000000, -0.0001330400000000 ] - [ 0.0000028000000000, -0.0001398000000000, -0.0001043200000000 ] - [ -0.0004072200000000, -0.0009690100000000, 0.0001330400000000 ] - [ -0.0000028000000000, -0.0001398000000000, 0.0001043200000000 ] - [ 0.0000000000000000, 0.2441535300000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0002229300000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0016242900000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0005953900000000, 0.0000000000000000 ] - [ -0.0001459300000000, 0.0009312100000000, -0.0013876500000000 ] - [ -0.0000374700000000, 0.0001166700000000, -0.0000966900000000 ] - [ 0.0261555200000000, -0.0346007900000000, -0.0210372400000000 ] - [ -0.0001460500000000, 0.0005677000000000, -0.0001103400000000 ] - [ -0.0053859900000000, -0.0076482800000000, -0.0016080900000000 ] - [ 0.0004631100000000, -0.0008514800000000, -0.0001258600000000 ] - [ 0.0004706100000000, -0.0010150000000000, -0.0008383200000000 ] - [ -0.0002566200000000, -0.0003445200000000, 0.0000291000000000 ] - [ 0.0116987400000000, 0.0120952600000000, -0.0064420700000000 ] - [ -0.0006791900000000, 0.0006471900000000, -0.0002465400000000 ] - [ -0.0116987400000000, 0.0120952600000000, 0.0064420700000000 ] - [ 0.0006791900000000, 0.0006471900000000, 0.0002465400000000 ] - [ 0.0001310000000000, 0.0011105900000000, 0.0005024900000000 ] - [ -0.0002684600000000, 0.0005007000000000, 0.0000672500000000 ] - [ -0.0001310000000000, 0.0011105900000000, -0.0005024900000000 ] - [ 0.0002684600000000, 0.0005007000000000, -0.0000672500000000 ] - [ -0.0005883500000000, -0.0031645200000000, -0.0012740200000000 ] - [ 0.0005883500000000, -0.0031645200000000, 0.0012740200000000 ] - [ -0.0001821600000000, -0.0000220800000000, 0.0002198300000000 ] - [ 0.0001821600000000, -0.0000220800000000, -0.0002198300000000 ] - [ -0.0004706100000000, -0.0010150000000000, 0.0008383200000000 ] - [ 0.0002566200000000, -0.0003445200000000, -0.0000291000000000 ] - [ 0.0053859900000000, -0.0076482800000000, 0.0016080900000000 ] - [ -0.0004631100000000, -0.0008514800000000, 0.0001258600000000 ] - [ 0.0008816700000000, 0.0010883800000000, 0.0016364600000000 ] - [ 0.0000587700000000, 0.0001950700000000, -0.0000857500000000 ] - [ -0.0008816700000000, 0.0010883800000000, -0.0016364600000000 ] - [ -0.0000587700000000, 0.0001950700000000, 0.0000857500000000 ] - [ 0.0005879200000000, -0.0009514500000000, -0.0001799800000000 ] - [ -0.0001964000000000, -0.0000680200000000, 0.0000564000000000 ] - [ -0.0005879200000000, -0.0009514500000000, 0.0001799800000000 ] - [ 0.0001964000000000, -0.0000680200000000, -0.0000564000000000 ] - [ 0.0002177500000000, 0.0001825200000000, -0.0003119800000000 ] - [ -0.0005142100000000, 0.0000005800000000, -0.0008996400000000 ] - [ -0.0002177500000000, 0.0001825200000000, 0.0003119800000000 ] - [ 0.0005142100000000, 0.0000005800000000, 0.0008996400000000 ] - [ 0.0009605800000000, -0.0003833900000000, 0.0011646400000000 ] - [ -0.0020547500000000, -0.0007056000000000, 0.0005306300000000 ] - [ -0.0009605800000000, -0.0003833900000000, -0.0011646400000000 ] - [ 0.0020547500000000, -0.0007056000000000, -0.0005306300000000 ]- atom: 37 displacement: [ -0.0015680908453665, 0.0000000000000000, 0.0098762893386473 ] forces: - [ 0.0003208300000000, -0.0000167700000000, -0.0030303400000000 ] - [ 0.0007888000000000, -0.0000107400000000, 0.0000135400000000 ] - [ -0.0118243800000000, -0.0000067500000000, 0.0093893200000000 ] - [ 0.0020616300000000, 0.0000111400000000, 0.0003784900000000 ] - [ -0.0004567900000000, -0.0007660400000000, -0.0014448500000000 ] - [ -0.0004598200000000, 0.0007527800000000, -0.0014504800000000 ] - [ 0.0033594300000000, -0.0066862200000000, 0.0078549500000000 ] - [ 0.0033777800000000, 0.0066908000000000, 0.0078490000000000 ] - [ 0.0007214600000000, -0.0001712900000000, -0.0007004500000000 ] - [ 0.0006472000000000, 0.0001604300000000, -0.0002447600000000 ] - [ 0.0005000900000000, 0.0004290600000000, -0.0005546700000000 ] - [ 0.0004221400000000, 0.0001055100000000, -0.0000972300000000 ] - [ -0.0014897900000000, -0.0005246600000000, 0.0011355100000000 ] - [ 0.0013908700000000, -0.0017110400000000, -0.0005513500000000 ] - [ -0.0017111100000000, 0.0002704700000000, 0.0012854100000000 ] - [ 0.0011733000000000, 0.0014408200000000, -0.0004096000000000 ] - [ 0.0006970200000000, -0.0017500400000000, -0.0030341500000000 ] - [ 0.0015653800000000, 0.0004368200000000, -0.0006065800000000 ] - [ 0.0004747500000000, 0.0020314400000000, -0.0029036200000000 ] - [ 0.0013412100000000, -0.0001701100000000, -0.0004608700000000 ] - [ -0.0703306700000000, -0.0415235300000000, 0.0877265100000000 ] - [ 0.0037306600000000, -0.0007246900000000, -0.0007350000000000 ] - [ -0.0664074100000000, 0.0387567200000000, 0.0864375100000000 ] - [ 0.0035080000000000, 0.0004617700000000, -0.0005872800000000 ] - [ -0.0116928000000000, -0.0300831000000000, -0.0065707800000000 ] - [ -0.0015616400000000, 0.0005479500000000, -0.0001889800000000 ] - [ 0.0003854200000000, 0.0000562600000000, 0.0036412200000000 ] - [ -0.0008263900000000, -0.0002545200000000, 0.0003170500000000 ] - [ 0.0031466600000000, -0.0001460400000000, -0.0021604400000000 ] - [ -0.0016971900000000, 0.0008394100000000, -0.0001080200000000 ] - [ 0.0031264800000000, -0.0000700700000000, -0.0019423400000000 ] - [ -0.0017247300000000, -0.0010537500000000, 0.0001106000000000 ] - [ 0.0001635800000000, 0.0004481400000000, 0.0019510000000000 ] - [ -0.0005971900000000, 0.0002145400000000, -0.0000159700000000 ] - [ 0.0001922300000000, -0.0002260800000000, 0.0017349400000000 ] - [ -0.0005727100000000, -0.0000000100000000, -0.0002321800000000 ] - [ 0.2494418800000000, 0.0019779100000000, -0.1914747300000000 ] - [ -0.0027091000000000, -0.0004791900000000, 0.0008942600000000 ] - [ -0.0011175300000000, 0.0004749700000000, 0.0023020600000000 ] - [ -0.0014215100000000, 0.0004790800000000, 0.0004914900000000 ] - [ 0.0003527800000000, -0.0001891600000000, 0.0035704400000000 ] - [ -0.0008622400000000, 0.0001184500000000, 0.0002253400000000 ] - [ -0.0117231600000000, 0.0301536900000000, -0.0063802900000000 ] - [ -0.0015961900000000, -0.0004146200000000, -0.0002804400000000 ] - [ 0.0022924500000000, 0.0001453600000000, -0.0028865900000000 ] - [ -0.0018816300000000, 0.0025100100000000, -0.0005058100000000 ] - [ -0.0002246700000000, 0.0000257300000000, 0.0013199600000000 ] - [ -0.0001173900000000, 0.0000131400000000, 0.0001819100000000 ] - [ -0.0431598600000000, 0.0037033800000000, 0.0079271700000000 ] - [ -0.0028518800000000, 0.0003225100000000, -0.0031222400000000 ] - [ -0.0427046200000000, -0.0039019200000000, 0.0082014700000000 ] - [ -0.0028806000000000, -0.0005341700000000, -0.0029134700000000 ] - [ 0.0011150100000000, -0.0009279500000000, 0.0018999200000000 ] - [ -0.0010886300000000, 0.0001660600000000, 0.0016117500000000 ] - [ 0.0011334500000000, 0.0011306500000000, 0.0016731000000000 ] - [ -0.0010634100000000, 0.0000460700000000, 0.0013974600000000 ] - [ -0.0001339600000000, -0.0016508000000000, -0.0011023200000000 ] - [ -0.0001408700000000, 0.0006901500000000, -0.0010984000000000 ] - [ -0.0005271200000000, 0.0002367300000000, 0.0005655800000000 ] - [ -0.0005257800000000, 0.0007240200000000, 0.0005651200000000 ] - [ -0.0002583600000000, -0.0001575700000000, 0.0012206000000000 ] - [ -0.0001515700000000, -0.0001519800000000, 0.0000898300000000 ] - [ 0.0022807400000000, -0.0000389900000000, -0.0029597500000000 ] - [ -0.0019177000000000, -0.0023673400000000, -0.0005956100000000 ] - [ -0.0009834000000000, -0.0009329900000000, -0.0019239800000000 ] - [ 0.0006749800000000, 0.0002056300000000, -0.0000309800000000 ] - [ -0.0011697700000000, 0.0012542400000000, -0.0017154200000000 ] - [ 0.0004824900000000, 0.0001147100000000, 0.0001701700000000 ] - [ -0.0020932200000000, 0.0012260700000000, 0.0020955100000000 ] - [ 0.0009942000000000, -0.0002691100000000, 0.0003048600000000 ] - [ -0.0019302900000000, -0.0014116200000000, 0.0020040000000000 ] - [ 0.0011868000000000, -0.0000530500000000, 0.0001045400000000 ] - [ 0.0013379600000000, 0.0011537800000000, -0.0026866900000000 ] - [ -0.0010813300000000, 0.0005412100000000, -0.0002226300000000 ] - [ 0.0011465800000000, -0.0008320800000000, -0.0024812700000000 ] - [ -0.0012797600000000, -0.0002253100000000, -0.0000204700000000 ] - [ -0.0006848400000000, -0.0003789500000000, 0.0019986000000000 ] - [ 0.0022044400000000, -0.0018781400000000, -0.0009062300000000 ] - [ -0.0004942000000000, 0.0000632600000000, 0.0018030200000000 ] - [ 0.0023885400000000, 0.0015595600000000, -0.0011059500000000 ]- atom: 65 displacement: [ 0.0099988925294862, 0.0000000000000000, -0.0001488226588418 ] forces: - [ -0.0036232800000000, -0.0011488100000000, -0.0016716000000000 ] - [ 0.0017445100000000, 0.0001510200000000, 0.0005457300000000 ] - [ -0.0048400600000000, -0.0019010500000000, -0.0025433000000000 ] - [ 0.0014436800000000, 0.0001841000000000, 0.0005345100000000 ] - [ 0.0050869000000000, -0.0023485600000000, 0.0043317000000000 ] - [ 0.0036851500000000, 0.0026284500000000, -0.0025227000000000 ] - [ 0.0003991200000000, 0.0007437900000000, -0.0005346000000000 ] - [ 0.0002770200000000, -0.0001206000000000, 0.0005895900000000 ] - [ 0.0061104800000000, -0.0108993500000000, -0.0042886800000000 ] - [ 0.0028019400000000, 0.0027394100000000, -0.0004077500000000 ] - [ -0.0016637200000000, 0.0053745000000000, 0.0036357000000000 ] - [ 0.0027373300000000, -0.0002413800000000, -0.0012956900000000 ] - [ -0.0015450900000000, -0.0004151900000000, 0.0010320500000000 ] - [ 0.0017002800000000, 0.0002023700000000, -0.0006018400000000 ] - [ 0.0034377900000000, 0.0023469700000000, -0.0022691700000000 ] - [ 0.0014374500000000, -0.0005283700000000, 0.0002002800000000 ] - [ -0.0081341000000000, -0.0048652900000000, 0.0041365800000000 ] - [ 0.0024325400000000, 0.0006855600000000, -0.0010358400000000 ] - [ -0.0014363500000000, 0.0013610900000000, -0.0001515600000000 ] - [ 0.0018324400000000, -0.0002700300000000, -0.0005308900000000 ] - [ -0.0013655000000000, -0.0008292900000000, 0.0002960300000000 ] - [ 0.0012313500000000, -0.0000402100000000, -0.0003408400000000 ] - [ -0.0019487300000000, 0.0021371400000000, 0.0012853400000000 ] - [ 0.0011924800000000, -0.0001485600000000, -0.0003991300000000 ] - [ 0.0013131400000000, 0.0009083600000000, 0.0004761500000000 ] - [ -0.0008196200000000, -0.0000252400000000, -0.0000948300000000 ] - [ 0.0029072800000000, 0.0017856100000000, -0.0004209800000000 ] - [ -0.0012084400000000, -0.0004536500000000, 0.0001431300000000 ] - [ 0.0019463900000000, -0.0001855900000000, 0.0004799000000000 ] - [ -0.0013934000000000, 0.0002120300000000, -0.0003866100000000 ] - [ 0.0054134900000000, 0.0015887300000000, -0.0018590000000000 ] - [ -0.0015605300000000, -0.0003488000000000, -0.0004570900000000 ] - [ 0.0030974600000000, -0.0016813900000000, 0.0002061500000000 ] - [ -0.0019907900000000, 0.0009255100000000, 0.0002621900000000 ] - [ 0.0036375900000000, 0.0047590500000000, 0.0008877100000000 ] - [ -0.0020195600000000, -0.0013063300000000, 0.0000543800000000 ] - [ 0.0022176400000000, -0.0012352500000000, -0.0007071800000000 ] - [ -0.0012005700000000, -0.0004423800000000, 0.0003927400000000 ] - [ 0.0054039200000000, -0.0001925000000000, -0.0012067800000000 ] - [ -0.0020465900000000, 0.0005787100000000, 0.0007758400000000 ] - [ 0.0009930400000000, -0.0001343700000000, 0.0003701400000000 ] - [ -0.0010339000000000, 0.0001246900000000, -0.0001045000000000 ] - [ 0.0037824300000000, 0.0004826100000000, 0.0001499200000000 ] - [ -0.0010310000000000, 0.0000472000000000, 0.0000925500000000 ] - [ 0.0004798200000000, 0.0001880800000000, -0.0001223400000000 ] - [ -0.0005469800000000, -0.0002618500000000, 0.0001872000000000 ] - [ 0.0103119700000000, 0.0009132700000000, -0.0017377800000000 ] - [ -0.0028189500000000, -0.0012098100000000, -0.0009874000000000 ] - [ 0.0006487300000000, -0.0004018900000000, -0.0001017900000000 ] - [ -0.0007284500000000, 0.0001561100000000, -0.0001692800000000 ] - [ 0.0002657200000000, -0.0006695500000000, -0.0007557600000000 ] - [ -0.0009620000000000, -0.0004015200000000, 0.0005288100000000 ] - [ 0.0004580600000000, -0.0013095300000000, 0.0009569100000000 ] - [ -0.0017379600000000, 0.0011628100000000, -0.0005637300000000 ] - [ 0.0033626700000000, 0.0035817000000000, -0.0025360400000000 ] - [ -0.0023296500000000, -0.0015097100000000, 0.0002967900000000 ] - [ -0.0018430200000000, -0.0006036300000000, 0.0010068700000000 ] - [ -0.0002910100000000, 0.0001230200000000, -0.0012458700000000 ] - [ -0.0006678000000000, -0.0005586900000000, -0.0007232300000000 ] - [ -0.0030291700000000, 0.0024434800000000, 0.0018566400000000 ] - [ 0.0002882600000000, -0.0016224800000000, -0.0032287700000000 ] - [ -0.0017919000000000, 0.0000174900000000, 0.0009184400000000 ] - [ -0.0007716800000000, -0.0019760900000000, 0.0004358400000000 ] - [ -0.0005831500000000, 0.0003563000000000, -0.0003795600000000 ] - [ -0.0351065700000000, 0.0012885200000000, 0.0099862500000000 ] - [ 0.0015554900000000, 0.0001021400000000, -0.0000776800000000 ] - [ -0.0021175600000000, 0.0001694400000000, -0.0020526400000000 ] - [ 0.0009399700000000, 0.0001704200000000, 0.0004148500000000 ] - [ -0.0021590700000000, 0.0000652500000000, 0.0002652500000000 ] - [ 0.0007482700000000, -0.0001623100000000, 0.0001428400000000 ] - [ -0.0007309600000000, 0.0000800400000000, -0.0004903700000000 ] - [ 0.0007712700000000, -0.0001970500000000, 0.0000669000000000 ] - [ 0.0005178300000000, -0.0000765500000000, -0.0000093500000000 ] - [ 0.0005187100000000, 0.0000801400000000, -0.0001590400000000 ] - [ -0.0002198700000000, 0.0002723300000000, 0.0004051800000000 ] - [ 0.0001706100000000, 0.0000354000000000, -0.0001196300000000 ] - [ 0.0032157600000000, -0.0015801900000000, -0.0021015300000000 ] - [ 0.0042521800000000, 0.0017140100000000, 0.0028472800000000 ] - [ 0.0002600500000000, -0.0000431900000000, -0.0000882100000000 ] - [ 0.0002687800000000, -0.0005406300000000, 0.0002862300000000 ]- atom: 65 displacement: [ -0.0099988925294862, 0.0000000000000000, 0.0001488226588418 ] forces: - [ 0.0036214400000000, 0.0011318400000000, 0.0016742000000000 ] - [ -0.0017471100000000, -0.0001734900000000, -0.0005493800000000 ] - [ 0.0048565300000000, 0.0019175400000000, 0.0025022100000000 ] - [ -0.0014417700000000, -0.0001644900000000, -0.0005318700000000 ] - [ -0.0051218800000000, 0.0023714300000000, -0.0043914600000000 ] - [ -0.0036691500000000, -0.0026602600000000, 0.0025108900000000 ] - [ -0.0003933000000000, -0.0007229600000000, 0.0005351500000000 ] - [ -0.0002821800000000, 0.0001369600000000, -0.0005912500000000 ] - [ -0.0058315600000000, 0.0110857100000000, 0.0040980400000000 ] - [ -0.0025870400000000, -0.0025074200000000, 0.0002566800000000 ] - [ 0.0014712300000000, -0.0051128500000000, -0.0035178100000000 ] - [ -0.0029656000000000, 0.0005102500000000, 0.0014415100000000 ] - [ 0.0017539800000000, 0.0001489900000000, -0.0011725100000000 ] - [ -0.0014700300000000, -0.0004675100000000, 0.0004533300000000 ] - [ -0.0036395400000000, -0.0026081000000000, 0.0024321100000000 ] - [ -0.0016601100000000, 0.0002554300000000, -0.0000515700000000 ] - [ 0.0083984900000000, 0.0051000900000000, -0.0042779400000000 ] - [ -0.0022068400000000, -0.0004166000000000, 0.0008891500000000 ] - [ 0.0011867900000000, -0.0010933100000000, 0.0003023300000000 ] - [ -0.0020536500000000, 0.0005362600000000, 0.0006750500000000 ] - [ 0.0015981200000000, 0.0005635900000000, -0.0004437300000000 ] - [ -0.0010093700000000, -0.0002225500000000, 0.0001962400000000 ] - [ 0.0017153600000000, -0.0024335000000000, -0.0011407500000000 ] - [ -0.0014156600000000, -0.0001130600000000, 0.0005454900000000 ] - [ -0.0012842900000000, -0.0007702000000000, -0.0003827800000000 ] - [ 0.0008548000000000, 0.0001597200000000, 0.0001860100000000 ] - [ -0.0028781000000000, -0.0019189500000000, 0.0005159600000000 ] - [ 0.0012438500000000, 0.0003152700000000, -0.0000501400000000 ] - [ -0.0019134900000000, -0.0000339800000000, -0.0006937100000000 ] - [ 0.0014150900000000, -0.0004247300000000, 0.0001706800000000 ] - [ -0.0055483100000000, -0.0019046400000000, 0.0022760400000000 ] - [ 0.0015341700000000, 0.0001371000000000, 0.0006700000000000 ] - [ -0.0031333200000000, 0.0018962800000000, 0.0000086500000000 ] - [ 0.0019694900000000, -0.0007124800000000, -0.0000443500000000 ] - [ -0.0035677900000000, -0.0045441400000000, -0.0011140600000000 ] - [ 0.0020517000000000, 0.0015319500000000, -0.0002739400000000 ] - [ -0.0022242400000000, 0.0002804800000000, 0.0007094900000000 ] - [ 0.0012017800000000, -0.0005176100000000, -0.0003939900000000 ] - [ -0.0054008400000000, 0.0011434300000000, 0.0012097700000000 ] - [ 0.0020465200000000, 0.0003787600000000, -0.0007740500000000 ] - [ -0.0010202200000000, 0.0000030800000000, -0.0004665000000000 ] - [ 0.0009997500000000, -0.0002603100000000, 0.0000127400000000 ] - [ -0.0038072600000000, -0.0003219100000000, -0.0002182300000000 ] - [ 0.0009981900000000, 0.0000868300000000, -0.0001890700000000 ] - [ -0.0004403800000000, -0.0000518300000000, 0.0002150300000000 ] - [ 0.0005793500000000, 0.0003982500000000, -0.0000942100000000 ] - [ -0.0095162500000000, -0.0011133300000000, 0.0015444200000000 ] - [ 0.0028794500000000, 0.0010841100000000, 0.0010987800000000 ] - [ -0.0006291700000000, 0.0001890900000000, -0.0001149600000000 ] - [ 0.0007583200000000, -0.0003716800000000, -0.0000467400000000 ] - [ -0.0002786300000000, 0.0004646100000000, 0.0009672900000000 ] - [ 0.0009339100000000, 0.0001841300000000, -0.0003147500000000 ] - [ -0.0004737500000000, 0.0015159400000000, -0.0007362400000000 ] - [ 0.0017092400000000, -0.0009518900000000, 0.0007815000000000 ] - [ -0.0034709800000000, -0.0032683500000000, 0.0022874900000000 ] - [ 0.0023513600000000, 0.0017203800000000, -0.0005086700000000 ] - [ 0.0018272600000000, -0.0003552300000000, -0.0010045700000000 ] - [ 0.0002965100000000, -0.0010781800000000, 0.0012342200000000 ] - [ 0.0006596900000000, 0.0015248100000000, 0.0007380200000000 ] - [ 0.0030322900000000, -0.0014849200000000, -0.0018612100000000 ] - [ -0.0003599700000000, 0.0014854200000000, 0.0031309200000000 ] - [ 0.0017651600000000, -0.0001541200000000, -0.0010159500000000 ] - [ 0.0007308600000000, 0.0021034000000000, -0.0005323000000000 ] - [ 0.0005525800000000, -0.0002155500000000, 0.0002853400000000 ] - [ 0.0346346200000000, -0.0008519000000000, -0.0099893800000000 ] - [ -0.0013662800000000, 0.0002200000000000, -0.0001236800000000 ] - [ 0.0019134800000000, 0.0001529100000000, 0.0022665500000000 ] - [ -0.0011332400000000, 0.0001513300000000, -0.0002161600000000 ] - [ 0.0019665900000000, -0.0003758000000000, -0.0000683300000000 ] - [ -0.0009403200000000, -0.0001607400000000, 0.0000601000000000 ] - [ 0.0009230600000000, -0.0004021100000000, 0.0002872000000000 ] - [ -0.0005787500000000, -0.0001246500000000, -0.0002695700000000 ] - [ -0.0003284600000000, 0.0003995700000000, -0.0001934900000000 ] - [ -0.0003227200000000, 0.0002392300000000, -0.0000423100000000 ] - [ 0.0000313600000000, 0.0000473800000000, -0.0002039700000000 ] - [ -0.0003650700000000, 0.0002855100000000, 0.0003204000000000 ] - [ -0.0034419500000000, 0.0012783600000000, 0.0023327000000000 ] - [ -0.0043993100000000, -0.0020123500000000, -0.0026131600000000 ] - [ -0.0000711600000000, -0.0002767700000000, -0.0001151800000000 ] - [ -0.0000733300000000, 0.0002190400000000, -0.0004877200000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0013598100000000, 0.0057771100000000, 0.0022137700000000 ] - [ -0.0000722700000000, 0.0005581600000000, 0.0000474900000000 ] - [ -0.0018979800000000, -0.0049508100000000, 0.0001050500000000 ] - [ 0.0000864700000000, -0.0004918100000000, -0.0000021800000000 ] - [ -0.0025112500000000, -0.0035901800000000, -0.0027775400000000 ] - [ 0.0005608300000000, -0.0019152100000000, 0.0005282200000000 ] - [ 0.0001750800000000, 0.0011547900000000, -0.0002380200000000 ] - [ 0.0004832500000000, 0.0013469800000000, 0.0003838000000000 ] - [ -0.0097625400000000, -0.0023610400000000, 0.0041291200000000 ] - [ 0.0016845200000000, -0.0007961700000000, -0.0005144300000000 ] - [ 0.0030644100000000, -0.0005292900000000, 0.0036678900000000 ] - [ -0.0010849000000000, -0.0006303500000000, 0.0006702500000000 ] - [ -0.0000439500000000, 0.0001495600000000, -0.0008110300000000 ] - [ 0.0007626700000000, 0.0001643400000000, -0.0003540700000000 ] - [ 0.0028030900000000, 0.0019592400000000, -0.0017626000000000 ] - [ -0.0006598800000000, -0.0000903700000000, -0.0000768600000000 ] - [ -0.0036486300000000, 0.0140389800000000, -0.0039671600000000 ] - [ 0.0002610700000000, 0.0007221100000000, -0.0000342500000000 ] - [ 0.0049376000000000, 0.0040799800000000, -0.0033387500000000 ] - [ -0.0008688600000000, 0.0008250200000000, 0.0001549900000000 ] - [ -0.0010866000000000, -0.0001445700000000, 0.0007098100000000 ] - [ 0.0004268200000000, -0.0002753600000000, -0.0001545000000000 ] - [ 0.0005449900000000, 0.0049576600000000, 0.0027790100000000 ] - [ -0.0002972200000000, -0.0003542800000000, 0.0001232200000000 ] - [ 0.0006768800000000, 0.0010359400000000, 0.0000032300000000 ] - [ -0.0001381600000000, 0.0003493500000000, 0.0000612700000000 ] - [ -0.0007958600000000, -0.0057321500000000, -0.0002238000000000 ] - [ 0.0000472700000000, -0.0005529700000000, 0.0000301100000000 ] - [ 0.0004632600000000, 0.0007687800000000, 0.0001164300000000 ] - [ -0.0003417600000000, 0.0001442600000000, -0.0000082500000000 ] - [ 0.0015908400000000, 0.0039070100000000, -0.0015911400000000 ] - [ 0.0001127200000000, 0.0001281200000000, 0.0001347400000000 ] - [ -0.0011632300000000, -0.0008535100000000, -0.0014269600000000 ] - [ 0.0004365000000000, -0.0000880900000000, -0.0001290300000000 ] - [ 0.0035155400000000, -0.0014157900000000, -0.0028502600000000 ] - [ -0.0003455500000000, 0.0000050700000000, 0.0000225500000000 ] - [ 0.0011452900000000, -0.0014034500000000, -0.0009273000000000 ] - [ -0.0000360900000000, -0.0005131200000000, 0.0000401000000000 ] - [ -0.0013392100000000, 0.0014608900000000, 0.0010517000000000 ] - [ 0.0001790100000000, 0.0003888000000000, -0.0000805600000000 ] - [ -0.0007921600000000, -0.0040135400000000, -0.0000822900000000 ] - [ 0.0001457700000000, -0.0006852300000000, -0.0000393700000000 ] - [ 0.0007041200000000, 0.0028850900000000, 0.0001935800000000 ] - [ 0.0000493000000000, 0.0003614700000000, -0.0001219600000000 ] - [ 0.0001099300000000, -0.0005696100000000, 0.0001413300000000 ] - [ -0.0002146300000000, -0.0003941700000000, 0.0000726400000000 ] - [ 0.0005570900000000, 0.0048567900000000, -0.0001449700000000 ] - [ 0.0000890100000000, 0.0015041400000000, 0.0000825100000000 ] - [ 0.0005786300000000, -0.0007822900000000, -0.0000494200000000 ] - [ -0.0003798000000000, -0.0003012100000000, -0.0002376100000000 ] - [ -0.0012078900000000, -0.0024778300000000, -0.0002234700000000 ] - [ 0.0002307200000000, -0.0004472400000000, -0.0001291000000000 ] - [ -0.0020451700000000, 0.0007578700000000, 0.0007336100000000 ] - [ 0.0010122300000000, 0.0002192900000000, 0.0009763300000000 ] - [ 0.0022295900000000, 0.0009434900000000, 0.0015497100000000 ] - [ -0.0003800100000000, 0.0002840100000000, -0.0001182500000000 ] - [ -0.0015960500000000, -0.0005004000000000, 0.0007549900000000 ] - [ 0.0002178100000000, -0.0003193500000000, 0.0004230600000000 ] - [ -0.0012963500000000, 0.0006937600000000, -0.0004262400000000 ] - [ 0.0024807000000000, 0.0010151200000000, -0.0013456600000000 ] - [ -0.0006788300000000, 0.0031049100000000, -0.0002689300000000 ] - [ 0.0001712000000000, 0.0007632500000000, -0.0003250300000000 ] - [ -0.0007592400000000, -0.0016139100000000, 0.0004311100000000 ] - [ 0.0000756400000000, -0.0003826900000000, 0.0002928400000000 ] - [ 0.0012520700000000, -0.0258173400000000, 0.0023924000000000 ] - [ 0.0000370300000000, -0.0000919300000000, -0.0001092000000000 ] - [ -0.0001065800000000, -0.0018732200000000, 0.0001555300000000 ] - [ -0.0001055300000000, -0.0001132400000000, 0.0001080600000000 ] - [ 0.0000958400000000, 0.0044353600000000, -0.0017929700000000 ] - [ -0.0000970400000000, 0.0000358500000000, 0.0000940600000000 ] - [ -0.0001449300000000, 0.0005286600000000, -0.0000897700000000 ] - [ 0.0001324800000000, 0.0000483300000000, -0.0001084600000000 ] - [ 0.0000177600000000, 0.0014255700000000, -0.0002441400000000 ] - [ -0.0001427400000000, 0.0014245000000000, 0.0000784700000000 ] - [ -0.0002143100000000, 0.0009737600000000, -0.0001458400000000 ] - [ 0.0000312700000000, 0.0006576800000000, 0.0002076100000000 ] - [ -0.0015089500000000, -0.0013072200000000, 0.0010466300000000 ] - [ 0.0017702800000000, -0.0012181800000000, 0.0006125300000000 ] - [ 0.0004800400000000, -0.0006214800000000, 0.0001762100000000 ] - [ -0.0000222900000000, -0.0006224700000000, -0.0002245900000000 ]- atom: 65 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0013438400000000, -0.0058144500000000, -0.0022334600000000 ] - [ 0.0000713900000000, -0.0005774400000000, -0.0000470100000000 ] - [ 0.0019034500000000, 0.0049633400000000, -0.0001508000000000 ] - [ -0.0000857900000000, 0.0005103500000000, 0.0000021200000000 ] - [ 0.0025252500000000, 0.0035445800000000, 0.0027792300000000 ] - [ -0.0005669900000000, 0.0018814300000000, -0.0005215600000000 ] - [ -0.0001758300000000, -0.0011342700000000, 0.0002376100000000 ] - [ -0.0004794100000000, -0.0013251900000000, -0.0003807300000000 ] - [ 0.0100432900000000, 0.0026812100000000, -0.0042939000000000 ] - [ -0.0014663600000000, 0.0010748300000000, 0.0003737900000000 ] - [ -0.0033117200000000, 0.0008450300000000, -0.0035480700000000 ] - [ 0.0008584300000000, 0.0009000500000000, -0.0005243500000000 ] - [ 0.0002676100000000, -0.0004042200000000, 0.0006669600000000 ] - [ -0.0005339200000000, -0.0004233800000000, 0.0002059800000000 ] - [ -0.0030158800000000, -0.0021943400000000, 0.0019151200000000 ] - [ 0.0004350900000000, -0.0001686100000000, 0.0002234300000000 ] - [ 0.0037785800000000, -0.0136420800000000, 0.0037186800000000 ] - [ -0.0000360100000000, -0.0004569700000000, -0.0001116300000000 ] - [ -0.0051542400000000, -0.0038035200000000, 0.0034670600000000 ] - [ 0.0006437600000000, -0.0005615300000000, -0.0000089900000000 ] - [ 0.0013113200000000, -0.0001286700000000, -0.0008534400000000 ] - [ -0.0002006800000000, 0.0000075700000000, 0.0000085200000000 ] - [ -0.0007640300000000, -0.0052509800000000, -0.0025926700000000 ] - [ 0.0000720200000000, 0.0000865100000000, 0.0000230700000000 ] - [ -0.0006456900000000, -0.0008915600000000, 0.0000921900000000 ] - [ 0.0001719700000000, -0.0002109100000000, 0.0000323100000000 ] - [ 0.0008383200000000, 0.0056067600000000, 0.0003303800000000 ] - [ -0.0000137600000000, 0.0004158200000000, 0.0000636100000000 ] - [ -0.0004331600000000, -0.0009876700000000, -0.0003289900000000 ] - [ 0.0003653900000000, -0.0003587900000000, -0.0002070300000000 ] - [ -0.0016760700000000, -0.0041521300000000, 0.0018953300000000 ] - [ -0.0001382100000000, -0.0003441100000000, 0.0000825600000000 ] - [ 0.0011488000000000, 0.0010567900000000, 0.0016608500000000 ] - [ -0.0004617700000000, 0.0003007900000000, 0.0003455400000000 ] - [ -0.0034421600000000, 0.0014629500000000, 0.0026170300000000 ] - [ 0.0003733500000000, 0.0002065200000000, -0.0002398400000000 ] - [ -0.0011506700000000, 0.0004542500000000, 0.0009231700000000 ] - [ 0.0000357900000000, -0.0004457100000000, -0.0000400700000000 ] - [ 0.0013640800000000, -0.0003158800000000, -0.0011896000000000 ] - [ -0.0001788400000000, 0.0005727500000000, 0.0000805700000000 ] - [ 0.0007567200000000, 0.0038798600000000, -0.0000072500000000 ] - [ -0.0001787600000000, 0.0005497600000000, -0.0000533700000000 ] - [ -0.0006958400000000, -0.0026755300000000, -0.0001682900000000 ] - [ -0.0000827800000000, -0.0002231800000000, 0.0000284600000000 ] - [ -0.0000769000000000, 0.0006990600000000, -0.0000497900000000 ] - [ 0.0002490700000000, 0.0005272700000000, 0.0000218300000000 ] - [ -0.0005789800000000, -0.0050063300000000, 0.0002523700000000 ] - [ -0.0000606500000000, -0.0016451700000000, 0.0000080700000000 ] - [ -0.0005539300000000, 0.0005701000000000, -0.0001645600000000 ] - [ 0.0004035700000000, 0.0000879300000000, 0.0000208100000000 ] - [ 0.0011840000000000, 0.0022740400000000, 0.0004231300000000 ] - [ -0.0002551000000000, 0.0002336600000000, 0.0003439300000000 ] - [ 0.0020090000000000, -0.0005347000000000, -0.0005133900000000 ] - [ -0.0010374000000000, -0.0000020500000000, -0.0007588000000000 ] - [ -0.0022677800000000, -0.0005908000000000, -0.0017967200000000 ] - [ 0.0004050500000000, -0.0000662300000000, -0.0000976700000000 ] - [ 0.0015844500000000, -0.0004636100000000, -0.0007502100000000 ] - [ -0.0002163900000000, -0.0006450900000000, -0.0004220100000000 ] - [ 0.0013061400000000, 0.0002561100000000, 0.0004343600000000 ] - [ -0.0024850700000000, -0.0000651100000000, 0.0013462700000000 ] - [ 0.0006317700000000, -0.0032563300000000, 0.0001600400000000 ] - [ -0.0002016500000000, -0.0009011600000000, 0.0002295300000000 ] - [ 0.0007256100000000, 0.0017340100000000, -0.0005318800000000 ] - [ -0.0001111900000000, 0.0005157700000000, -0.0003886100000000 ] - [ -0.0009605900000000, 0.0258461300000000, -0.0025218600000000 ] - [ 0.0001551200000000, 0.0004149300000000, -0.0000934300000000 ] - [ -0.0000909100000000, 0.0021957800000000, 0.0000687800000000 ] - [ -0.0000862400000000, 0.0004360000000000, 0.0000952800000000 ] - [ -0.0002885500000000, -0.0048004700000000, 0.0020283500000000 ] - [ -0.0000950700000000, -0.0003589900000000, 0.0001090200000000 ] - [ 0.0003375500000000, -0.0008506400000000, -0.0001158800000000 ] - [ 0.0000602900000000, -0.0003704000000000, -0.0000944100000000 ] - [ 0.0001802700000000, -0.0011006100000000, 0.0000405700000000 ] - [ 0.0003287200000000, -0.0011023100000000, -0.0002805600000000 ] - [ 0.0000188000000000, -0.0006519400000000, 0.0003459900000000 ] - [ -0.0002221500000000, -0.0003345600000000, -0.0000048500000000 ] - [ 0.0013215200000000, 0.0009715000000000, -0.0008464500000000 ] - [ -0.0019715900000000, 0.0008797900000000, -0.0004111000000000 ] - [ -0.0002885800000000, 0.0002979200000000, -0.0003809600000000 ] - [ 0.0002156100000000, 0.0002964300000000, 0.0000222800000000 ]- atom: 65 displacement: [ -0.0015680908453665, 0.0000000000000000, 0.0098762893386473 ] forces: - [ -0.0001219500000000, 0.0013741500000000, -0.0004061700000000 ] - [ -0.0000345500000000, 0.0000245500000000, -0.0000731400000000 ] - [ -0.0013794200000000, 0.0007637900000000, 0.0122728500000000 ] - [ 0.0000284100000000, -0.0000144600000000, 0.0000497300000000 ] - [ 0.0036980100000000, -0.0019450000000000, -0.0013065700000000 ] - [ -0.0024300600000000, -0.0008519100000000, 0.0007701100000000 ] - [ -0.0009986800000000, -0.0006328400000000, 0.0006306500000000 ] - [ 0.0009236600000000, 0.0003899900000000, 0.0005326200000000 ] - [ -0.0043765800000000, 0.0056290500000000, 0.0005300600000000 ] - [ 0.0014425800000000, -0.0004698500000000, -0.0014151100000000 ] - [ 0.0038650800000000, 0.0060732200000000, 0.0010944700000000 ] - [ -0.0013104900000000, 0.0000957100000000, 0.0009103000000000 ] - [ 0.0011079800000000, -0.0014192100000000, 0.0007324400000000 ] - [ -0.0014766300000000, -0.0007190500000000, 0.0013001800000000 ] - [ -0.0062852800000000, -0.0040656600000000, 0.0034174700000000 ] - [ 0.0013062300000000, -0.0005671900000000, -0.0010106300000000 ] - [ 0.0052628700000000, -0.0038398900000000, -0.0035854900000000 ] - [ -0.0002246800000000, -0.0001097700000000, -0.0000453700000000 ] - [ -0.0033606600000000, -0.0020310400000000, 0.0026179400000000 ] - [ 0.0002456500000000, -0.0001012200000000, 0.0000045600000000 ] - [ -0.0018209200000000, 0.0006818800000000, 0.0013136400000000 ] - [ 0.0004233500000000, -0.0001763300000000, -0.0000266200000000 ] - [ 0.0007483900000000, 0.0074533400000000, 0.0010975000000000 ] - [ -0.0003474100000000, -0.0001696000000000, 0.0001124400000000 ] - [ 0.0011510500000000, -0.0009449500000000, -0.0026516900000000 ] - [ -0.0002522500000000, 0.0000951400000000, -0.0002328500000000 ] - [ -0.0009562300000000, 0.0009075300000000, 0.0015551000000000 ] - [ 0.0002104800000000, 0.0000774100000000, 0.0002540400000000 ] - [ -0.0008441900000000, 0.0007785000000000, -0.0028588200000000 ] - [ 0.0005824100000000, -0.0003758500000000, -0.0009582400000000 ] - [ -0.0029086000000000, -0.0018659700000000, 0.0072091500000000 ] - [ -0.0004745700000000, -0.0003076200000000, 0.0007433500000000 ] - [ -0.0002915400000000, -0.0022585400000000, -0.0013563300000000 ] - [ 0.0004936300000000, -0.0001749600000000, -0.0003693000000000 ] - [ -0.0000435300000000, -0.0018170300000000, 0.0029085700000000 ] - [ -0.0004376500000000, -0.0000599700000000, 0.0005292400000000 ] - [ 0.0017094200000000, -0.0020754600000000, -0.0013785000000000 ] - [ 0.0000052500000000, -0.0005011300000000, -0.0000217900000000 ] - [ -0.0009639300000000, 0.0008339800000000, 0.0021489900000000 ] - [ -0.0000139900000000, 0.0005099400000000, 0.0000277600000000 ] - [ 0.0007670800000000, 0.0012822500000000, -0.0010299000000000 ] - [ -0.0002280000000000, 0.0000825400000000, -0.0001965100000000 ] - [ -0.0002401600000000, -0.0011091000000000, 0.0036895700000000 ] - [ 0.0002559800000000, 0.0000729000000000, 0.0000738700000000 ] - [ -0.0004025200000000, 0.0006159000000000, -0.0006121900000000 ] - [ 0.0005139000000000, 0.0004617700000000, -0.0007442800000000 ] - [ -0.0034897400000000, -0.0005015400000000, 0.0042006900000000 ] - [ -0.0004926300000000, 0.0001458500000000, 0.0014971500000000 ] - [ 0.0010366600000000, -0.0006252900000000, -0.0012782700000000 ] - [ -0.0004223700000000, -0.0000500100000000, -0.0006755200000000 ] - [ -0.0019754500000000, -0.0031255700000000, 0.0011315900000000 ] - [ 0.0004431700000000, 0.0001201300000000, 0.0003501100000000 ] - [ 0.0017114100000000, 0.0002575500000000, -0.0013676700000000 ] - [ -0.0007285100000000, 0.0007684400000000, -0.0000447000000000 ] - [ -0.0018929300000000, -0.0003179200000000, 0.0039224700000000 ] - [ 0.0007153000000000, 0.0006835500000000, 0.0004286100000000 ] - [ 0.0034492600000000, -0.0002560200000000, -0.0022357700000000 ] - [ -0.0014039800000000, 0.0002154000000000, -0.0001550500000000 ] - [ -0.0021086600000000, -0.0004013900000000, 0.0016523700000000 ] - [ 0.0014250000000000, -0.0002546600000000, -0.0011514400000000 ] - [ -0.0038370200000000, -0.0013258400000000, -0.0022163000000000 ] - [ 0.0006576600000000, -0.0001250000000000, -0.0007786800000000 ] - [ 0.0019974000000000, 0.0032652000000000, -0.0002652000000000 ] - [ -0.0004667600000000, 0.0002023500000000, 0.0004359800000000 ] - [ 0.0149052200000000, 0.0024180700000000, -0.0377561300000000 ] - [ -0.0001168300000000, 0.0001634800000000, -0.0004904700000000 ] - [ -0.0017990500000000, 0.0001187100000000, 0.0069961300000000 ] - [ 0.0000576600000000, 0.0001539300000000, 0.0004415100000000 ] - [ 0.0003770600000000, -0.0020796000000000, -0.0009560200000000 ] - [ -0.0001929600000000, -0.0001691100000000, -0.0002313700000000 ] - [ -0.0001343500000000, -0.0002138200000000, 0.0014597200000000 ] - [ 0.0001616700000000, -0.0001488400000000, 0.0002534000000000 ] - [ -0.0000413800000000, 0.0003767600000000, -0.0009666500000000 ] - [ 0.0001093400000000, 0.0000327800000000, -0.0009434500000000 ] - [ 0.0002322700000000, 0.0003852600000000, 0.0007044400000000 ] - [ -0.0003453500000000, 0.0000765800000000, 0.0007649000000000 ] - [ -0.0028186400000000, 0.0009961000000000, -0.0001708500000000 ] - [ 0.0018966100000000, 0.0000481700000000, -0.0012621900000000 ] - [ 0.0004734000000000, -0.0000574300000000, 0.0012596400000000 ] - [ 0.0001005600000000, -0.0003762300000000, 0.0011999700000000 ]- atom: 65 displacement: [ 0.0015680908453665, 0.0000000000000000, -0.0098762893386473 ] forces: - [ 0.0001315300000000, -0.0013978100000000, 0.0004277400000000 ] - [ 0.0000336600000000, -0.0000442500000000, 0.0000728100000000 ] - [ 0.0013548400000000, -0.0007332600000000, -0.0121001500000000 ] - [ -0.0000288200000000, 0.0000344000000000, -0.0000518700000000 ] - [ -0.0036966900000000, 0.0019333000000000, 0.0013357500000000 ] - [ 0.0024337400000000, 0.0008210100000000, -0.0007582500000000 ] - [ 0.0009956800000000, 0.0006527800000000, -0.0006346000000000 ] - [ -0.0009210400000000, -0.0003724600000000, -0.0005360600000000 ] - [ 0.0046059400000000, -0.0053692500000000, -0.0006380200000000 ] - [ -0.0012170100000000, 0.0007416600000000, 0.0012702500000000 ] - [ -0.0041350100000000, -0.0058362900000000, -0.0009484900000000 ] - [ 0.0010792000000000, 0.0001681900000000, -0.0007608400000000 ] - [ -0.0008668900000000, 0.0011413800000000, -0.0008781900000000 ] - [ 0.0016978000000000, 0.0004545700000000, -0.0014473600000000 ] - [ 0.0060585800000000, 0.0038026300000000, -0.0032393500000000 ] - [ -0.0015250800000000, 0.0002986800000000, 0.0011486800000000 ] - [ -0.0050494700000000, 0.0040727000000000, 0.0034768300000000 ] - [ 0.0004481600000000, 0.0003741300000000, -0.0001008700000000 ] - [ 0.0031206200000000, 0.0023130800000000, -0.0024728000000000 ] - [ -0.0004703100000000, 0.0003652300000000, 0.0001416500000000 ] - [ 0.0020458000000000, -0.0009305300000000, -0.0014601500000000 ] - [ -0.0001979800000000, -0.0000889400000000, -0.0001201500000000 ] - [ -0.0009596400000000, -0.0077148500000000, -0.0009369100000000 ] - [ 0.0001217900000000, -0.0000955800000000, 0.0000324300000000 ] - [ -0.0011134500000000, 0.0010692000000000, 0.0027392500000000 ] - [ 0.0002854900000000, 0.0000412600000000, 0.0003248600000000 ] - [ 0.0009945500000000, -0.0010377800000000, -0.0014666900000000 ] - [ -0.0001757500000000, -0.0002135900000000, -0.0001613500000000 ] - [ 0.0008596500000000, -0.0009844000000000, 0.0026361500000000 ] - [ -0.0005549200000000, 0.0001609300000000, 0.0007416000000000 ] - [ 0.0025391800000000, 0.0013921700000000, -0.0065026400000000 ] - [ 0.0004474400000000, 0.0000924300000000, -0.0005246200000000 ] - [ 0.0002734800000000, 0.0024955100000000, 0.0015710100000000 ] - [ -0.0005160600000000, 0.0003880200000000, 0.0005820100000000 ] - [ 0.0000826100000000, 0.0020141400000000, -0.0031446500000000 ] - [ 0.0004640300000000, 0.0002722500000000, -0.0007455300000000 ] - [ -0.0017169400000000, 0.0011103900000000, 0.0013752500000000 ] - [ -0.0000050500000000, -0.0004591200000000, 0.0000209500000000 ] - [ 0.0010076600000000, 0.0002623900000000, -0.0022767300000000 ] - [ 0.0000153400000000, 0.0004512200000000, -0.0000297100000000 ] - [ -0.0007967200000000, -0.0014191300000000, 0.0009295900000000 ] - [ 0.0001945800000000, -0.0002186900000000, 0.0001011400000000 ] - [ 0.0002993000000000, 0.0014230600000000, -0.0034617400000000 ] - [ -0.0002880700000000, 0.0000632000000000, -0.0001674100000000 ] - [ 0.0004319000000000, -0.0004743300000000, 0.0007051300000000 ] - [ -0.0004779000000000, -0.0003252300000000, 0.0008369400000000 ] - [ 0.0036896700000000, 0.0003529900000000, -0.0041473100000000 ] - [ 0.0005216700000000, -0.0002873100000000, -0.0014092900000000 ] - [ -0.0010076500000000, 0.0004058200000000, 0.0010614400000000 ] - [ 0.0004471700000000, -0.0001642400000000, 0.0004584000000000 ] - [ 0.0019453900000000, 0.0029047900000000, -0.0009125000000000 ] - [ -0.0004674300000000, -0.0003338400000000, -0.0001329600000000 ] - [ -0.0017407300000000, -0.0000483700000000, 0.0015779300000000 ] - [ 0.0007030400000000, -0.0005560000000000, 0.0002540300000000 ] - [ 0.0019191000000000, 0.0005335600000000, -0.0041486100000000 ] - [ -0.0006873200000000, -0.0004664800000000, -0.0006462500000000 ] - [ -0.0034517500000000, -0.0007039800000000, 0.0022313300000000 ] - [ 0.0013929400000000, -0.0011732000000000, 0.0001575800000000 ] - [ 0.0021176200000000, 0.0013667700000000, -0.0016653300000000 ] - [ -0.0014117400000000, 0.0012091200000000, 0.0011397100000000 ] - [ 0.0038080900000000, 0.0011865800000000, 0.0020772600000000 ] - [ -0.0006877300000000, -0.0000098800000000, 0.0006773100000000 ] - [ -0.0020262600000000, -0.0031235700000000, 0.0001685400000000 ] - [ 0.0004324300000000, -0.0000637300000000, -0.0005273300000000 ] - [ -0.0146505300000000, -0.0020912400000000, 0.0368706400000000 ] - [ 0.0003085800000000, 0.0001603700000000, 0.0002847800000000 ] - [ 0.0016288200000000, 0.0002072100000000, -0.0068766700000000 ] - [ -0.0002504700000000, 0.0001690300000000, -0.0002377500000000 ] - [ -0.0005680500000000, 0.0017548800000000, 0.0011450400000000 ] - [ 0.0000001500000000, -0.0001547900000000, 0.0004320400000000 ] - [ 0.0003274900000000, -0.0001126900000000, -0.0016639400000000 ] - [ 0.0000306700000000, -0.0001742600000000, -0.0004564600000000 ] - [ 0.0002320000000000, -0.0000510600000000, 0.0007608600000000 ] - [ 0.0000849700000000, 0.0002889300000000, 0.0007371100000000 ] - [ -0.0004267500000000, -0.0000641400000000, -0.0004992600000000 ] - [ 0.0001537100000000, 0.0002472900000000, -0.0005602600000000 ] - [ 0.0026131900000000, -0.0013168100000000, 0.0003627200000000 ] - [ -0.0020995400000000, -0.0003756400000000, 0.0014491600000000 ] - [ -0.0002776600000000, -0.0002641400000000, -0.0014622000000000 ] - [ 0.0000871400000000, 0.0000535900000000, -0.0014046300000000 ]