# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/4d11f15c-5d2e-49d3-89e1-4663eafdf747/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 Ca2ZnGe2O7 / P-42_1m (113) / materials id 18596](https://mdr.nims.go.jp/datasets/6ad919d1-6f38-4b73-b692-ff7980b7e949) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P-42_1m" number: 113 Hall_symbol: "P -4 2ab"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 7.943904230000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.943904230000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.146627750000000 ] # c points: - symbol: O # 1 coordinates: [ 0.412790400000000, 0.672212500000000, 0.772084710000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.587209600000000, 0.327787500000000, 0.772084710000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.327787500000000, 0.412790400000000, 0.227915290000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.672212500000000, 0.587209600000000, 0.227915290000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.172212500000000, 0.912790400000000, 0.772084710000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.912790400000000, 0.827787500000000, 0.227915290000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.087209600000000, 0.172212500000000, 0.227915290000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.827787500000000, 0.087209600000000, 0.772084710000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.360642860000000, 0.860642860000000, 0.279424640000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.860642860000000, 0.639357140000000, 0.720575360000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.204758470000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.500000000000000, 0.000000000000000, 0.795241530000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.639357140000000, 0.139357140000000, 0.279424640000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.139357140000000, 0.360642860000000, 0.720575360000000 ] mass: 15.999400 - symbol: Ca # 15 coordinates: [ 0.834232200000000, 0.334232200000000, 0.509140330000000 ] mass: 40.078000 - symbol: Ca # 16 coordinates: [ 0.334232200000000, 0.165767800000000, 0.490859670000000 ] mass: 40.078000 - symbol: Ca # 17 coordinates: [ 0.665767800000000, 0.834232200000000, 0.490859670000000 ] mass: 40.078000 - symbol: Ca # 18 coordinates: [ 0.165767800000000, 0.665767800000000, 0.509140330000000 ] mass: 40.078000 - symbol: Zn # 19 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 65.380000 - symbol: Zn # 20 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 65.380000 - symbol: Ge # 21 coordinates: [ 0.645452930000000, 0.145452930000000, 0.944136070000000 ] mass: 72.640000 - symbol: Ge # 22 coordinates: [ 0.145452930000000, 0.354547070000000, 0.055863930000000 ] mass: 72.640000 - symbol: Ge # 23 coordinates: [ 0.854547070000000, 0.645452930000000, 0.055863930000000 ] mass: 72.640000 - symbol: Ge # 24 coordinates: [ 0.354547070000000, 0.854547070000000, 0.944136070000000 ] mass: 72.640000 reciprocal_lattice: # without 2pi - [ 0.125882685773517, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.125882685773517, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.194301987354730 ] # c*unit_cell: lattice: - [ 7.943904230000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.943904230000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.146627750000000 ] # c points: - symbol: O # 1 coordinates: [ 0.412790400000000, 0.672212500000000, 0.772084710000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.587209600000000, 0.327787500000000, 0.772084710000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.327787500000000, 0.412790400000000, 0.227915290000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.672212500000000, 0.587209600000000, 0.227915290000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.172212500000000, 0.912790400000000, 0.772084710000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.912790400000000, 0.827787500000000, 0.227915290000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.087209600000000, 0.172212500000000, 0.227915290000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.827787500000000, 0.087209600000000, 0.772084710000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.360642860000000, 0.860642860000000, 0.279424640000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.860642860000000, 0.639357140000000, 0.720575360000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.204758470000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.500000000000000, 0.000000000000000, 0.795241530000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.639357140000000, 0.139357140000000, 0.279424640000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.139357140000000, 0.360642860000000, 0.720575360000000 ] mass: 15.999400 reduced_to: 14 - symbol: Ca # 15 coordinates: [ 0.834232200000000, 0.334232200000000, 0.509140330000000 ] mass: 40.078000 reduced_to: 15 - symbol: Ca # 16 coordinates: [ 0.334232200000000, 0.165767800000000, 0.490859670000000 ] mass: 40.078000 reduced_to: 16 - symbol: Ca # 17 coordinates: [ 0.665767800000000, 0.834232200000000, 0.490859670000000 ] mass: 40.078000 reduced_to: 17 - symbol: Ca # 18 coordinates: [ 0.165767800000000, 0.665767800000000, 0.509140330000000 ] mass: 40.078000 reduced_to: 18 - symbol: Zn # 19 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 20 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 20 - symbol: Ge # 21 coordinates: [ 0.645452930000000, 0.145452930000000, 0.944136070000000 ] mass: 72.640000 reduced_to: 21 - symbol: Ge # 22 coordinates: [ 0.145452930000000, 0.354547070000000, 0.055863930000000 ] mass: 72.640000 reduced_to: 22 - symbol: Ge # 23 coordinates: [ 0.854547070000000, 0.645452930000000, 0.055863930000000 ] mass: 72.640000 reduced_to: 23 - symbol: Ge # 24 coordinates: [ 0.354547070000000, 0.854547070000000, 0.944136070000000 ] mass: 72.640000 reduced_to: 24supercell: lattice: - [ 7.943904230000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.943904230000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.293255500000001 ] # c points: - symbol: O # 1 coordinates: [ 0.412790400000000, 0.672212500000000, 0.386042355000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.412790400000000, 0.672212500000000, 0.886042355000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.587209600000000, 0.327787500000000, 0.386042355000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.587209600000000, 0.327787500000000, 0.886042355000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 5 coordinates: [ 0.327787500000000, 0.412790400000000, 0.113957645000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.327787500000000, 0.412790400000000, 0.613957645000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 7 coordinates: [ 0.672212500000000, 0.587209600000000, 0.113957645000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.672212500000000, 0.587209600000000, 0.613957645000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 9 coordinates: [ 0.172212500000000, 0.912790400000000, 0.386042355000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.172212500000000, 0.912790400000000, 0.886042355000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 11 coordinates: [ 0.912790400000000, 0.827787500000000, 0.113957645000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.912790400000000, 0.827787500000000, 0.613957645000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 13 coordinates: [ 0.087209600000000, 0.172212500000000, 0.113957645000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.087209600000000, 0.172212500000000, 0.613957645000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 15 coordinates: [ 0.827787500000000, 0.087209600000000, 0.386042355000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.827787500000000, 0.087209600000000, 0.886042355000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 17 coordinates: [ 0.360642860000000, 0.860642860000000, 0.139712320000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.360642860000000, 0.860642860000000, 0.639712320000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.860642860000000, 0.639357140000000, 0.360287680000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.860642860000000, 0.639357140000000, 0.860287680000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 21 coordinates: [ 0.000000000000000, 0.500000000000000, 0.102379235000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.000000000000000, 0.500000000000000, 0.602379235000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 23 coordinates: [ 0.500000000000000, 0.000000000000000, 0.397620765000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.500000000000000, 0.000000000000000, 0.897620765000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 25 coordinates: [ 0.639357140000000, 0.139357140000000, 0.139712320000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.639357140000000, 0.139357140000000, 0.639712320000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.139357140000000, 0.360642860000000, 0.360287680000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.139357140000000, 0.360642860000000, 0.860287680000000 ] mass: 15.999400 reduced_to: 27 - symbol: Ca # 29 coordinates: [ 0.834232200000000, 0.334232200000000, 0.254570165000000 ] mass: 40.078000 reduced_to: 29 - symbol: Ca # 30 coordinates: [ 0.834232200000000, 0.334232200000000, 0.754570165000000 ] mass: 40.078000 reduced_to: 29 - symbol: Ca # 31 coordinates: [ 0.334232200000000, 0.165767800000000, 0.245429835000000 ] mass: 40.078000 reduced_to: 31 - symbol: Ca # 32 coordinates: [ 0.334232200000000, 0.165767800000000, 0.745429835000000 ] mass: 40.078000 reduced_to: 31 - symbol: Ca # 33 coordinates: [ 0.665767800000000, 0.834232200000000, 0.245429835000000 ] mass: 40.078000 reduced_to: 33 - symbol: Ca # 34 coordinates: [ 0.665767800000000, 0.834232200000000, 0.745429835000000 ] mass: 40.078000 reduced_to: 33 - symbol: Ca # 35 coordinates: [ 0.165767800000000, 0.665767800000000, 0.254570165000000 ] mass: 40.078000 reduced_to: 35 - symbol: Ca # 36 coordinates: [ 0.165767800000000, 0.665767800000000, 0.754570165000000 ] mass: 40.078000 reduced_to: 35 - symbol: Zn # 37 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 37 - symbol: Zn # 38 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 37 - symbol: Zn # 39 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 39 - symbol: Zn # 40 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 39 - symbol: Ge # 41 coordinates: [ 0.645452930000000, 0.145452930000000, 0.472068035000000 ] mass: 72.640000 reduced_to: 41 - symbol: Ge # 42 coordinates: [ 0.645452930000000, 0.145452930000000, 0.972068035000000 ] mass: 72.640000 reduced_to: 41 - symbol: Ge # 43 coordinates: [ 0.145452930000000, 0.354547070000000, 0.027931965000000 ] mass: 72.640000 reduced_to: 43 - symbol: Ge # 44 coordinates: [ 0.145452930000000, 0.354547070000000, 0.527931965000000 ] mass: 72.640000 reduced_to: 43 - symbol: Ge # 45 coordinates: [ 0.854547070000000, 0.645452930000000, 0.027931965000000 ] mass: 72.640000 reduced_to: 45 - symbol: Ge # 46 coordinates: [ 0.854547070000000, 0.645452930000000, 0.527931965000000 ] mass: 72.640000 reduced_to: 45 - symbol: Ge # 47 coordinates: [ 0.354547070000000, 0.854547070000000, 0.472068035000000 ] mass: 72.640000 reduced_to: 47 - symbol: Ge # 48 coordinates: [ 0.354547070000000, 0.854547070000000, 0.972068035000000 ] mass: 72.640000 reduced_to: 47born_effective_charge:- # 1 (O) - [ -1.718600800000000, 0.192248010000000, -0.133462370000000 ] - [ 0.260962480000000, -2.125082900000000, -0.068934750000000 ] - [ -0.151756970000000, 0.048086510000000, -1.607586310000000 ]- # 2 (O) - [ -1.718600800000000, 0.192248010000000, 0.133462370000000 ] - [ 0.260962480000000, -2.125082900000000, 0.068934750000000 ] - [ 0.151756970000000, -0.048086510000000, -1.607586310000000 ]- # 3 (O) - [ -2.125082900000000, -0.260962480000000, -0.068934750000000 ] - [ -0.192248010000000, -1.718600800000000, 0.133462370000000 ] - [ 0.048086510000000, 0.151756970000000, -1.607586310000000 ]- # 4 (O) - [ -2.125082900000000, -0.260962480000000, 0.068934750000000 ] - [ -0.192248010000000, -1.718600800000000, -0.133462370000000 ] - [ -0.048086510000000, -0.151756970000000, -1.607586310000000 ]- # 5 (O) - [ -2.125082900000000, 0.260962480000000, -0.068934750000000 ] - [ 0.192248010000000, -1.718600800000000, -0.133462370000000 ] - [ 0.048086510000000, -0.151756970000000, -1.607586310000000 ]- # 6 (O) - [ -1.718600800000000, -0.192248010000000, 0.133462370000000 ] - [ -0.260962480000000, -2.125082900000000, -0.068934750000000 ] - [ 0.151756970000000, 0.048086510000000, -1.607586310000000 ]- # 7 (O) - [ -1.718600800000000, -0.192248010000000, -0.133462370000000 ] - [ -0.260962480000000, -2.125082900000000, 0.068934750000000 ] - [ -0.151756970000000, -0.048086510000000, -1.607586310000000 ]- # 8 (O) - [ -2.125082900000000, 0.260962480000000, 0.068934750000000 ] - [ 0.192248010000000, -1.718600800000000, 0.133462370000000 ] - [ -0.048086510000000, 0.151756970000000, -1.607586310000000 ]- # 9 (O) - [ -1.541038770000000, -0.083529300000000, 0.005722780000000 ] - [ -0.083529300000000, -1.541038770000000, 0.005722780000000 ] - [ -0.011116100000000, -0.011116100000000, -2.110935920000000 ]- # 10 (O) - [ -1.541038770000000, 0.083529300000000, -0.005722780000000 ] - [ 0.083529300000000, -1.541038770000000, 0.005722780000000 ] - [ 0.011116100000000, -0.011116100000000, -2.110935920000000 ]- # 11 (O) - [ -2.157777950000000, 0.747847350000000, 0.000000000000000 ] - [ 0.747847350000000, -2.157777950000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.681271900000000 ]- # 12 (O) - [ -2.157777950000000, -0.747847350000000, 0.000000000000000 ] - [ -0.747847350000000, -2.157777950000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.681271900000000 ]- # 13 (O) - [ -1.541038770000000, -0.083529300000000, -0.005722780000000 ] - [ -0.083529300000000, -1.541038770000000, -0.005722780000000 ] - [ 0.011116100000000, 0.011116100000000, -2.110935920000000 ]- # 14 (O) - [ -1.541038770000000, 0.083529300000000, 0.005722780000000 ] - [ 0.083529300000000, -1.541038770000000, -0.005722780000000 ] - [ -0.011116100000000, 0.011116100000000, -2.110935920000000 ]- # 15 (Ca) - [ 2.421174650000000, 0.282614710000000, -0.176220820000000 ] - [ 0.282614700000000, 2.421174650000000, -0.176220820000000 ] - [ -0.039137440000000, -0.039137440000000, 2.632622150000000 ]- # 16 (Ca) - [ 2.421174650000000, -0.282614700000000, 0.176220820000000 ] - [ -0.282614710000000, 2.421174650000000, -0.176220820000000 ] - [ 0.039137440000000, -0.039137440000000, 2.632622150000000 ]- # 17 (Ca) - [ 2.421174650000000, -0.282614700000000, -0.176220820000000 ] - [ -0.282614710000000, 2.421174650000000, 0.176220820000000 ] - [ -0.039137440000000, 0.039137440000000, 2.632622150000000 ]- # 18 (Ca) - [ 2.421174650000000, 0.282614710000000, 0.176220820000000 ] - [ 0.282614700000000, 2.421174650000000, 0.176220820000000 ] - [ 0.039137440000000, 0.039137440000000, 2.632622150000000 ]- # 19 (Zn) - [ 2.219739120000000, 0.055569040000000, 0.000000000000000 ] - [ -0.055569040000000, 2.219739120000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.525426850000000 ]- # 20 (Zn) - [ 2.219739120000000, -0.055569040000000, 0.000000000000000 ] - [ 0.055569040000000, 2.219739120000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.525426850000000 ]- # 21 (Ge) - [ 2.932567220000000, 0.031808340000000, 0.018719990000000 ] - [ 0.031808340000000, 2.932567220000000, 0.018719990000000 ] - [ -0.020065810000000, -0.020065810000000, 2.771408920000000 ]- # 22 (Ge) - [ 2.932567220000000, -0.031808340000000, -0.018719990000000 ] - [ -0.031808340000000, 2.932567220000000, 0.018719990000000 ] - [ 0.020065810000000, -0.020065810000000, 2.771408920000000 ]- # 23 (Ge) - [ 2.932567220000000, -0.031808340000000, 0.018719990000000 ] - [ -0.031808340000000, 2.932567220000000, -0.018719990000000 ] - [ -0.020065810000000, 0.020065810000000, 2.771408920000000 ]- # 24 (Ge) - [ 2.932567220000000, 0.031808340000000, -0.018719990000000 ] - [ 0.031808340000000, 2.932567220000000, -0.018719990000000 ] - [ 0.020065810000000, 0.020065810000000, 2.771408920000000 ]dielectric_constant: - [ 3.379590270000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.379590270000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.408100850000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0699503900000000, 0.0782365300000000, -0.0084789200000000 ] - [ -0.0005078600000000, 0.0002929000000000, 0.0002618200000000 ] - [ 0.0027298900000000, -0.0059473800000000, -0.0000793700000000 ] - [ -0.0002969900000000, -0.0002270200000000, 0.0001296900000000 ] - [ -0.0009608700000000, 0.0005802200000000, 0.0007061700000000 ] - [ -0.0014180900000000, 0.0004258100000000, -0.0007570200000000 ] - [ 0.0011698800000000, -0.0005861500000000, -0.0021187900000000 ] - [ 0.0081736300000000, -0.0004183500000000, 0.0068366900000000 ] - [ 0.0118644900000000, -0.0203108900000000, -0.0023820300000000 ] - [ 0.0001293100000000, 0.0001205200000000, 0.0000912900000000 ] - [ 0.0029301400000000, -0.0005044400000000, 0.0000549200000000 ] - [ 0.0027990000000000, 0.0015785100000000, -0.0005574700000000 ] - [ 0.0002113900000000, 0.0000332300000000, 0.0004642200000000 ] - [ 0.0004954600000000, -0.0010333500000000, -0.0016477200000000 ] - [ 0.0038012400000000, -0.0007671300000000, 0.0002113100000000 ] - [ 0.0002782300000000, -0.0000663000000000, 0.0002427800000000 ] - [ -0.0026544900000000, -0.0007812100000000, 0.0014619100000000 ] - [ -0.0051029000000000, -0.0010967200000000, -0.0020090400000000 ] - [ 0.0073038400000000, -0.0004273600000000, -0.0007170100000000 ] - [ 0.0008455300000000, 0.0000169800000000, 0.0006001600000000 ] - [ 0.0020850500000000, 0.0010154900000000, 0.0016614700000000 ] - [ 0.0028635600000000, -0.0008962200000000, -0.0005917700000000 ] - [ -0.0044937100000000, 0.0099481500000000, 0.0013675900000000 ] - [ -0.0006734100000000, -0.0003709800000000, 0.0002228900000000 ] - [ -0.0002633600000000, 0.0002972700000000, -0.0008750700000000 ] - [ 0.0001687300000000, -0.0006224200000000, 0.0010979700000000 ] - [ 0.0017688400000000, 0.0030833300000000, -0.0007280900000000 ] - [ 0.0000580600000000, -0.0000758100000000, 0.0003250900000000 ] - [ -0.0028668400000000, 0.0006534000000000, 0.0009878600000000 ] - [ -0.0014365400000000, 0.0010521200000000, -0.0006405700000000 ] - [ 0.0037250900000000, 0.0010711100000000, -0.0005014400000000 ] - [ 0.0007717400000000, 0.0004619500000000, 0.0001359800000000 ] - [ -0.0048120100000000, -0.0043238000000000, 0.0073033000000000 ] - [ 0.0006484500000000, -0.0016543300000000, -0.0016712500000000 ] - [ 0.0100468400000000, -0.0028545900000000, 0.0017101800000000 ] - [ -0.0005388000000000, -0.0001017300000000, 0.0010082400000000 ] - [ 0.0011087400000000, 0.0002006800000000, 0.0002452000000000 ] - [ 0.0112976600000000, -0.0181165400000000, 0.0161521200000000 ] - [ -0.0005034900000000, -0.0001970700000000, -0.0003736100000000 ] - [ -0.0055148900000000, 0.0009658700000000, 0.0038020700000000 ] - [ -0.0039974000000000, 0.0010611000000000, -0.0026059700000000 ] - [ 0.0001933000000000, 0.0003908900000000, 0.0003987300000000 ] - [ 0.0001548000000000, -0.0003140500000000, -0.0006530100000000 ] - [ -0.0007580000000000, -0.0003691400000000, 0.0040733100000000 ] - [ -0.0023820500000000, 0.0002206200000000, -0.0003751400000000 ] - [ -0.0091599100000000, -0.0013779800000000, -0.0002086700000000 ] - [ 0.0403818700000000, -0.0381882500000000, -0.0225538200000000 ] - [ 0.0002872300000000, -0.0000774700000000, -0.0010272000000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0702480300000000, -0.0781304800000000, 0.0089984100000000 ] - [ 0.0004336500000000, -0.0002359600000000, -0.0001439900000000 ] - [ -0.0026753100000000, 0.0058648800000000, 0.0002072400000000 ] - [ 0.0003683700000000, 0.0001681100000000, -0.0000055600000000 ] - [ 0.0009120300000000, -0.0006586800000000, -0.0008404000000000 ] - [ 0.0014398200000000, -0.0004554300000000, 0.0005913600000000 ] - [ -0.0011220400000000, 0.0006510700000000, 0.0019799000000000 ] - [ -0.0081271400000000, 0.0004641800000000, -0.0069053100000000 ] - [ -0.0119292100000000, 0.0205293200000000, 0.0025131000000000 ] - [ -0.0000634700000000, -0.0001934700000000, 0.0000119000000000 ] - [ -0.0030055300000000, 0.0004557200000000, -0.0001873300000000 ] - [ -0.0028632300000000, -0.0016152700000000, 0.0004430600000000 ] - [ -0.0001314400000000, 0.0000245200000000, -0.0005883600000000 ] - [ -0.0004095300000000, 0.0010867100000000, 0.0015284500000000 ] - [ -0.0038624100000000, 0.0008434300000000, -0.0000746900000000 ] - [ -0.0003424100000000, 0.0001448400000000, -0.0001258700000000 ] - [ 0.0027706800000000, 0.0008756100000000, -0.0015274400000000 ] - [ 0.0052307400000000, 0.0011484800000000, 0.0018608500000000 ] - [ -0.0071722400000000, 0.0003163500000000, 0.0008104800000000 ] - [ -0.0007483800000000, -0.0001154500000000, -0.0005275100000000 ] - [ -0.0020939800000000, -0.0010431600000000, -0.0019151200000000 ] - [ -0.0028525400000000, 0.0008806700000000, 0.0003791000000000 ] - [ 0.0043989500000000, -0.0100252900000000, -0.0011619300000000 ] - [ 0.0006702500000000, 0.0003715000000000, -0.0000038000000000 ] - [ 0.0001614700000000, -0.0003869500000000, 0.0007828900000000 ] - [ -0.0002789800000000, 0.0005219100000000, -0.0011877100000000 ] - [ -0.0018600300000000, -0.0030204900000000, 0.0008266000000000 ] - [ -0.0001469400000000, 0.0001727500000000, -0.0002505700000000 ] - [ 0.0028331300000000, -0.0006822900000000, -0.0007348500000000 ] - [ 0.0013936800000000, -0.0010928300000000, 0.0009067200000000 ] - [ -0.0037911200000000, -0.0010149800000000, 0.0002301800000000 ] - [ -0.0008213900000000, -0.0003996700000000, -0.0003761100000000 ] - [ 0.0049663800000000, 0.0042950300000000, -0.0075957100000000 ] - [ -0.0005787400000000, 0.0015994500000000, 0.0014166600000000 ] - [ -0.0106913900000000, 0.0029033300000000, -0.0019834800000000 ] - [ 0.0005653600000000, 0.0001381700000000, -0.0007384100000000 ] - [ -0.0011029600000000, -0.0002008500000000, -0.0002360200000000 ] - [ -0.0115128700000000, 0.0177561900000000, -0.0158704300000000 ] - [ 0.0004976900000000, 0.0001938300000000, 0.0003855400000000 ] - [ 0.0055171300000000, -0.0009738800000000, -0.0038151400000000 ] - [ 0.0039498100000000, -0.0011565000000000, 0.0023370100000000 ] - [ -0.0002952000000000, -0.0004942300000000, -0.0006734400000000 ] - [ -0.0002755200000000, 0.0004390000000000, 0.0009567900000000 ] - [ 0.0006107400000000, 0.0004929600000000, -0.0038357500000000 ] - [ 0.0025028900000000, -0.0003309300000000, 0.0006860700000000 ] - [ 0.0092554800000000, 0.0012883400000000, 0.0004265300000000 ] - [ -0.0397990000000000, 0.0384196700000000, 0.0222713700000000 ] - [ -0.0001732500000000, 0.0001807800000000, 0.0007546900000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0788552800000000, -0.2440333200000000, -0.0432534100000000 ] - [ 0.0002288600000000, -0.0010328100000000, 0.0000144100000000 ] - [ -0.0058260200000000, 0.0173858300000000, -0.0002800000000000 ] - [ -0.0001639000000000, 0.0005211400000000, -0.0001785500000000 ] - [ 0.0004551800000000, 0.0011155800000000, 0.0014774900000000 ] - [ 0.0047277200000000, 0.0081068300000000, -0.0081383700000000 ] - [ -0.0004501500000000, -0.0008975800000000, 0.0005480700000000 ] - [ -0.0047553700000000, -0.0013906800000000, -0.0040236500000000 ] - [ -0.0190940300000000, 0.0119407900000000, 0.0017799600000000 ] - [ -0.0006120300000000, 0.0000637900000000, 0.0001738000000000 ] - [ 0.0004470500000000, -0.0009091000000000, -0.0005698300000000 ] - [ -0.0016378900000000, -0.0019930300000000, 0.0005495700000000 ] - [ 0.0000249000000000, 0.0011213100000000, -0.0003215900000000 ] - [ 0.0010981400000000, 0.0036420400000000, 0.0003304700000000 ] - [ -0.0007607600000000, 0.0038693700000000, -0.0000285900000000 ] - [ 0.0000787700000000, 0.0003442400000000, -0.0000157500000000 ] - [ -0.0005461100000000, -0.0001972200000000, -0.0039763700000000 ] - [ -0.0012250400000000, 0.0008025200000000, 0.0083639400000000 ] - [ -0.0006340800000000, -0.0019510700000000, 0.0005312600000000 ] - [ -0.0001699500000000, -0.0005228800000000, -0.0001051500000000 ] - [ 0.0001764300000000, -0.0002362700000000, 0.0000506900000000 ] - [ 0.0008308300000000, -0.0004111700000000, -0.0006415200000000 ] - [ 0.0126550500000000, 0.0299607000000000, 0.0037869500000000 ] - [ 0.0005418800000000, 0.0006594100000000, -0.0000329000000000 ] - [ 0.0002733100000000, 0.0009719400000000, -0.0003620500000000 ] - [ 0.0008075600000000, 0.0026509400000000, 0.0011195200000000 ] - [ 0.0039293700000000, 0.0050173900000000, 0.0005304100000000 ] - [ 0.0003456300000000, 0.0002697500000000, -0.0002018700000000 ] - [ 0.0003301000000000, -0.0012287400000000, -0.0009214300000000 ] - [ -0.0001298700000000, -0.0012958800000000, 0.0007740800000000 ] - [ 0.0007094400000000, -0.0058962900000000, 0.0017192200000000 ] - [ 0.0005936600000000, -0.0042881500000000, 0.0001802300000000 ] - [ -0.0039808600000000, 0.0040997500000000, 0.0034174200000000 ] - [ -0.0016007400000000, 0.0016444300000000, -0.0003744800000000 ] - [ -0.0014618300000000, 0.0081931800000000, -0.0004041500000000 ] - [ 0.0008321000000000, 0.0032092000000000, 0.0005857900000000 ] - [ 0.0002111200000000, 0.0004224300000000, -0.0009066100000000 ] - [ -0.0170107300000000, 0.0361490900000000, -0.0319958200000000 ] - [ 0.0003790400000000, -0.0003685800000000, -0.0000558000000000 ] - [ 0.0037858700000000, -0.0020669800000000, -0.0042184600000000 ] - [ -0.0069626700000000, -0.0127669100000000, -0.0028514600000000 ] - [ -0.0003215400000000, -0.0009109700000000, 0.0000540200000000 ] - [ -0.0009438000000000, -0.0007086900000000, 0.0000013500000000 ] - [ -0.0065561400000000, -0.0054911400000000, 0.0017925500000000 ] - [ 0.0002306300000000, 0.0009369700000000, 0.0001754000000000 ] - [ 0.0027259700000000, 0.0038790700000000, -0.0009565900000000 ] - [ -0.0400099800000000, 0.1409346400000000, 0.0761729500000000 ] - [ -0.0004203700000000, 0.0006851200000000, 0.0006848700000000 ]- atom: 1 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0775657600000000, 0.2387554700000000, 0.0366085400000000 ] - [ -0.0003057400000000, 0.0010907800000000, 0.0000825300000000 ] - [ 0.0059813700000000, -0.0174980000000000, 0.0003542100000000 ] - [ 0.0002408900000000, -0.0005732800000000, 0.0002778000000000 ] - [ -0.0005109700000000, -0.0011852500000000, -0.0015861000000000 ] - [ -0.0048040000000000, -0.0081952500000000, 0.0081084900000000 ] - [ 0.0005140000000000, 0.0009826900000000, -0.0006537900000000 ] - [ 0.0047669300000000, 0.0014582300000000, 0.0039019600000000 ] - [ 0.0187887400000000, -0.0118552900000000, -0.0016729500000000 ] - [ 0.0006610100000000, -0.0001360300000000, -0.0000723800000000 ] - [ -0.0005179600000000, 0.0008515800000000, 0.0004650000000000 ] - [ 0.0015570800000000, 0.0019360400000000, -0.0006612600000000 ] - [ 0.0000439800000000, -0.0010757600000000, 0.0002139500000000 ] - [ -0.0010229000000000, -0.0035981300000000, -0.0004388400000000 ] - [ 0.0007504900000000, -0.0037983700000000, 0.0001405400000000 ] - [ -0.0001273600000000, -0.0002689600000000, 0.0001187200000000 ] - [ 0.0006382100000000, 0.0002757100000000, 0.0038924800000000 ] - [ 0.0013038600000000, -0.0007234500000000, -0.0083606200000000 ] - [ 0.0007233600000000, 0.0018575200000000, -0.0004446400000000 ] - [ 0.0002655600000000, 0.0004279300000000, 0.0001873200000000 ] - [ -0.0001819800000000, 0.0002630200000000, -0.0002503400000000 ] - [ -0.0008487300000000, 0.0004275700000000, 0.0004329100000000 ] - [ -0.0124058400000000, -0.0293504600000000, -0.0035452800000000 ] - [ -0.0005447200000000, -0.0006594800000000, 0.0002435200000000 ] - [ -0.0003695400000000, -0.0010683000000000, 0.0002715300000000 ] - [ -0.0008969300000000, -0.0027379400000000, -0.0011656100000000 ] - [ -0.0040636600000000, -0.0049362400000000, -0.0004496400000000 ] - [ -0.0004456200000000, -0.0001688700000000, 0.0002684800000000 ] - [ -0.0003809100000000, 0.0011730800000000, 0.0011830900000000 ] - [ 0.0000873800000000, 0.0012412500000000, -0.0005197300000000 ] - [ -0.0007362500000000, 0.0059391800000000, -0.0019444200000000 ] - [ -0.0006350600000000, 0.0043377500000000, -0.0004349100000000 ] - [ 0.0040544400000000, -0.0040817300000000, -0.0036838700000000 ] - [ 0.0016449900000000, -0.0016696400000000, 0.0001260800000000 ] - [ 0.0015885800000000, -0.0081616400000000, 0.0007069400000000 ] - [ -0.0007916800000000, -0.0031655300000000, -0.0003271100000000 ] - [ -0.0002126700000000, -0.0004244500000000, 0.0009092500000000 ] - [ 0.0181547800000000, -0.0376252500000000, 0.0338503700000000 ] - [ -0.0003804100000000, 0.0003768100000000, 0.0000563400000000 ] - [ -0.0037896100000000, 0.0020743300000000, 0.0041927500000000 ] - [ 0.0068024800000000, 0.0126178300000000, 0.0025219600000000 ] - [ 0.0002200700000000, 0.0008122300000000, -0.0003196500000000 ] - [ 0.0008424300000000, 0.0008101500000000, 0.0002789300000000 ] - [ 0.0064503000000000, 0.0055913700000000, -0.0015513300000000 ] - [ -0.0001245500000000, -0.0010485400000000, 0.0001147800000000 ] - [ -0.0025794500000000, -0.0039753800000000, 0.0012224200000000 ] - [ 0.0376326000000000, -0.1347427800000000, -0.0716777800000000 ] - [ 0.0005287800000000, -0.0005765200000000, -0.0009706500000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0086315200000000, -0.0403109600000000, -0.1252499600000000 ] - [ 0.0001556900000000, 0.0000017700000000, 0.0029588200000000 ] - [ 0.0001664100000000, 0.0003003800000000, -0.0016654300000000 ] - [ -0.0000213500000000, 0.0001926000000000, 0.0014713900000000 ] - [ 0.0005640200000000, 0.0019937600000000, 0.0023201100000000 ] - [ -0.0040068500000000, -0.0069386100000000, 0.0036989300000000 ] - [ -0.0014899700000000, 0.0008178400000000, 0.0023183200000000 ] - [ 0.0081952400000000, -0.0006414000000000, 0.0036979000000000 ] - [ 0.0017974400000000, -0.0025308100000000, -0.0083523600000000 ] - [ 0.0001522500000000, -0.0000056300000000, 0.0036927000000000 ] - [ -0.0001687500000000, -0.0005481400000000, 0.0017927400000000 ] - [ 0.0004602000000000, 0.0005726700000000, -0.0007690700000000 ] - [ 0.0005696100000000, 0.0002982800000000, 0.0001031200000000 ] - [ -0.0015489000000000, -0.0003535000000000, -0.0009627500000000 ] - [ 0.0000474100000000, -0.0001009000000000, -0.0012347600000000 ] - [ 0.0000375900000000, -0.0001388500000000, 0.0010735600000000 ] - [ 0.0012007000000000, -0.0047840200000000, 0.0089514600000000 ] - [ -0.0026049200000000, 0.0100933300000000, 0.0104938900000000 ] - [ 0.0001344300000000, 0.0004485200000000, -0.0035356100000000 ] - [ -0.0000571100000000, -0.0001050800000000, 0.0025327400000000 ] - [ 0.0005986100000000, 0.0015308400000000, 0.0017078500000000 ] - [ -0.0000363100000000, -0.0002521300000000, -0.0009948000000000 ] - [ 0.0007248400000000, 0.0002392700000000, -0.0064990600000000 ] - [ -0.0003977600000000, -0.0003906200000000, 0.0030660200000000 ] - [ -0.0003113000000000, -0.0006716400000000, 0.0005384000000000 ] - [ 0.0009351100000000, 0.0003882300000000, -0.0007267600000000 ] - [ 0.0005388500000000, 0.0017321500000000, -0.0031795100000000 ] - [ -0.0001771100000000, 0.0002006000000000, 0.0023176600000000 ] - [ 0.0000504600000000, -0.0010253300000000, 0.0014819600000000 ] - [ -0.0003249500000000, 0.0007216800000000, -0.0018972800000000 ] - [ -0.0000789100000000, -0.0001914000000000, 0.0019550800000000 ] - [ 0.0000816000000000, -0.0016450100000000, -0.0034662400000000 ] - [ 0.0067331000000000, 0.0042989500000000, -0.0003388800000000 ] - [ -0.0022078100000000, -0.0007636800000000, -0.0033436300000000 ] - [ 0.0018300200000000, -0.0006032400000000, 0.0072429700000000 ] - [ 0.0022265800000000, 0.0012084200000000, -0.0036861900000000 ] - [ 0.0001405000000000, -0.0005030500000000, -0.0026391100000000 ] - [ 0.0183056500000000, -0.0357689600000000, 0.0348906900000000 ] - [ -0.0000350400000000, 0.0005369800000000, -0.0012938200000000 ] - [ 0.0005957600000000, -0.0000858400000000, 0.0016034700000000 ] - [ -0.0013183500000000, -0.0003372900000000, 0.0016065700000000 ] - [ 0.0001419500000000, -0.0000015800000000, -0.0017965700000000 ] - [ -0.0010395600000000, -0.0010945100000000, -0.0025279500000000 ] - [ 0.0038580400000000, 0.0014901300000000, 0.0053828600000000 ] - [ 0.0006362300000000, 0.0000336700000000, -0.0028953600000000 ] - [ -0.0033626800000000, -0.0013442300000000, 0.0059705800000000 ] - [ -0.0232999100000000, 0.0744250000000000, 0.0714851400000000 ] - [ 0.0002407600000000, -0.0003886400000000, -0.0072998600000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0088372000000000, 0.0394676000000000, 0.1244063000000000 ] - [ -0.0002363400000000, 0.0000439000000000, -0.0028485800000000 ] - [ -0.0001177600000000, -0.0003108700000000, 0.0018083700000000 ] - [ 0.0001049200000000, -0.0002383000000000, -0.0013615600000000 ] - [ -0.0006119800000000, -0.0020902700000000, -0.0024343100000000 ] - [ 0.0039361200000000, 0.0068001200000000, -0.0037904600000000 ] - [ 0.0015536600000000, -0.0007381600000000, -0.0024390200000000 ] - [ -0.0080840700000000, 0.0007046600000000, -0.0037840600000000 ] - [ -0.0016757500000000, 0.0023657900000000, 0.0084491700000000 ] - [ -0.0001006500000000, -0.0000795400000000, -0.0035989600000000 ] - [ 0.0000769300000000, 0.0004882300000000, -0.0018982200000000 ] - [ -0.0005390500000000, -0.0006148700000000, 0.0006478600000000 ] - [ -0.0004855500000000, -0.0002434300000000, -0.0001872900000000 ] - [ 0.0016254000000000, 0.0003969300000000, 0.0008397200000000 ] - [ -0.0001024400000000, 0.0001851800000000, 0.0013469200000000 ] - [ -0.0000924500000000, 0.0002285600000000, -0.0009766400000000 ] - [ -0.0011218400000000, 0.0049428100000000, -0.0091006000000000 ] - [ 0.0026544200000000, -0.0098137500000000, -0.0103640700000000 ] - [ -0.0000513700000000, -0.0005411000000000, 0.0036146600000000 ] - [ 0.0001512100000000, 0.0000098900000000, -0.0024596500000000 ] - [ -0.0006082500000000, -0.0015297100000000, -0.0018735300000000 ] - [ 0.0000363100000000, 0.0002504900000000, 0.0008259700000000 ] - [ -0.0007510500000000, -0.0003404000000000, 0.0066183300000000 ] - [ 0.0004050900000000, 0.0003951300000000, -0.0029055500000000 ] - [ 0.0002183800000000, 0.0005839100000000, -0.0005982600000000 ] - [ -0.0010269100000000, -0.0004766500000000, 0.0006322600000000 ] - [ -0.0006243100000000, -0.0016308800000000, 0.0032529600000000 ] - [ 0.0000812200000000, -0.0001067600000000, -0.0022561400000000 ] - [ -0.0000932500000000, 0.0009874900000000, -0.0012436500000000 ] - [ 0.0002788200000000, -0.0007670400000000, 0.0021646400000000 ] - [ 0.0000282500000000, 0.0002514800000000, -0.0022455600000000 ] - [ -0.0001303900000000, 0.0016747300000000, 0.0032163500000000 ] - [ -0.0066382900000000, -0.0043268000000000, 0.0000056300000000 ] - [ 0.0022394200000000, 0.0007165900000000, 0.0030901400000000 ] - [ -0.0021458900000000, 0.0006337500000000, -0.0071853200000000 ] - [ -0.0021611900000000, -0.0011447300000000, 0.0039421800000000 ] - [ -0.0001424400000000, 0.0005103600000000, 0.0026463300000000 ] - [ -0.0175966600000000, 0.0343804400000000, -0.0342979400000000 ] - [ 0.0000405400000000, -0.0005405500000000, 0.0012920300000000 ] - [ -0.0006129400000000, 0.0000929700000000, -0.0015678100000000 ] - [ 0.0012582500000000, 0.0002369000000000, -0.0018100900000000 ] - [ -0.0002551100000000, -0.0001071900000000, 0.0015285600000000 ] - [ 0.0009353300000000, 0.0012127000000000, 0.0027882000000000 ] - [ -0.0039717200000000, -0.0013889500000000, -0.0050899400000000 ] - [ -0.0005275000000000, -0.0001444100000000, 0.0031601400000000 ] - [ 0.0034795700000000, 0.0012318900000000, -0.0056938600000000 ] - [ 0.0227008100000000, -0.0721218900000000, -0.0713084000000000 ] - [ -0.0001367300000000, 0.0005037400000000, 0.0070427400000000 ]- atom: 17 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0027524300000000, -0.0005572500000000, 0.0012232400000000 ] - [ -0.0052138800000000, -0.0012215600000000, -0.0025437800000000 ] - [ -0.0001756500000000, 0.0002864200000000, 0.0003234300000000 ] - [ 0.0002560200000000, 0.0008213200000000, -0.0009208900000000 ] - [ -0.0019283600000000, 0.0003370500000000, 0.0004287200000000 ] - [ -0.0005095900000000, -0.0001051500000000, -0.0001101700000000 ] - [ 0.0050102000000000, -0.0030451600000000, -0.0017526200000000 ] - [ 0.0002531100000000, 0.0001653000000000, -0.0002089300000000 ] - [ -0.0002031700000000, -0.0008605000000000, -0.0047931400000000 ] - [ 0.0008178500000000, -0.0011514200000000, 0.0099936100000000 ] - [ 0.0071879300000000, 0.0006478800000000, -0.0001626100000000 ] - [ 0.0007613600000000, 0.0001881800000000, 0.0000434800000000 ] - [ 0.0018582100000000, -0.0039566000000000, 0.0005178200000000 ] - [ 0.0001403500000000, -0.0003683700000000, -0.0001901800000000 ] - [ 0.0009921700000000, 0.0003818400000000, 0.0006973800000000 ] - [ 0.0026581300000000, -0.0005344100000000, -0.0003760000000000 ] - [ -0.0368421800000000, -0.0029797200000000, -0.0032019500000000 ] - [ -0.0012288800000000, 0.0000862800000000, 0.0000602700000000 ] - [ 0.0023157600000000, -0.0009222200000000, 0.0006535900000000 ] - [ 0.0015149400000000, 0.0004986800000000, -0.0000910500000000 ] - [ 0.0026362200000000, 0.0000534700000000, 0.0005074800000000 ] - [ 0.0004321200000000, -0.0001399500000000, 0.0000262400000000 ] - [ -0.0010830200000000, 0.0007195500000000, 0.0027797300000000 ] - [ -0.0003640300000000, 0.0038451000000000, -0.0090235100000000 ] - [ 0.0048406600000000, 0.0061068200000000, -0.0009483700000000 ] - [ 0.0001856500000000, 0.0000994800000000, -0.0001107400000000 ] - [ -0.0000190200000000, 0.0009079600000000, -0.0007307400000000 ] - [ -0.0003720900000000, -0.0004995900000000, 0.0006625700000000 ] - [ -0.0024295900000000, -0.0003107800000000, -0.0004405000000000 ] - [ -0.0010791600000000, -0.0002494900000000, 0.0004013800000000 ] - [ 0.0061282300000000, 0.0002289400000000, 0.0002672000000000 ] - [ 0.0026372400000000, 0.0005875100000000, 0.0000479800000000 ] - [ -0.0057700200000000, 0.0018067800000000, -0.0052806100000000 ] - [ -0.0010714800000000, 0.0009267300000000, 0.0010686700000000 ] - [ 0.0044286000000000, -0.0010844600000000, 0.0021489100000000 ] - [ 0.0007229700000000, -0.0022086400000000, -0.0010221500000000 ] - [ 0.0019018300000000, 0.0015407400000000, 0.0005475600000000 ] - [ 0.0002697100000000, -0.0001557600000000, -0.0002202100000000 ] - [ -0.0058397000000000, 0.0023736500000000, -0.0008432300000000 ] - [ -0.0014173900000000, 0.0004768700000000, 0.0001672800000000 ] - [ -0.0005560300000000, -0.0006520100000000, -0.0006175900000000 ] - [ -0.0045557400000000, -0.0033428800000000, 0.0037576400000000 ] - [ 0.0013743000000000, 0.0017686500000000, -0.0011107600000000 ] - [ 0.0001393600000000, 0.0004574100000000, 0.0008872700000000 ] - [ -0.0063057400000000, -0.0024668400000000, 0.0006243800000000 ] - [ -0.0004855600000000, -0.0003294200000000, -0.0003527500000000 ] - [ 0.0037086700000000, 0.0001588800000000, -0.0003757000000000 ] - [ 0.0270311200000000, 0.0016707000000000, 0.0075923600000000 ]- atom: 17 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0026729100000000, 0.0006239800000000, -0.0010960100000000 ] - [ 0.0051185400000000, 0.0013057900000000, 0.0027146300000000 ] - [ 0.0002448500000000, -0.0003521100000000, -0.0002054400000000 ] - [ -0.0001944300000000, -0.0008832500000000, 0.0010415200000000 ] - [ 0.0018779700000000, -0.0004067000000000, -0.0005625900000000 ] - [ 0.0004457300000000, 0.0000305800000000, 0.0000032100000000 ] - [ -0.0049423100000000, 0.0030585000000000, 0.0016116000000000 ] - [ -0.0001900800000000, -0.0000864500000000, 0.0000992800000000 ] - [ 0.0002691400000000, 0.0007977900000000, 0.0049337600000000 ] - [ -0.0007118100000000, 0.0010980500000000, -0.0099106800000000 ] - [ -0.0072864600000000, -0.0007065800000000, 0.0000194200000000 ] - [ -0.0008329300000000, -0.0002450200000000, -0.0001645700000000 ] - [ -0.0017750900000000, 0.0040350200000000, -0.0006499000000000 ] - [ -0.0000676500000000, 0.0004216100000000, 0.0000693000000000 ] - [ -0.0010461000000000, -0.0003034900000000, -0.0005605300000000 ] - [ -0.0027270200000000, 0.0006067900000000, 0.0004919100000000 ] - [ 0.0367217700000000, 0.0032001300000000, 0.0016175500000000 ] - [ 0.0013235100000000, 0.0000100200000000, -0.0001247300000000 ] - [ -0.0022097200000000, 0.0008124000000000, -0.0005492600000000 ] - [ -0.0014173700000000, -0.0005992800000000, 0.0001493600000000 ] - [ -0.0026269300000000, -0.0000704800000000, -0.0007328300000000 ] - [ -0.0004293900000000, 0.0001401200000000, -0.0002309100000000 ] - [ 0.0010692700000000, -0.0007095900000000, -0.0025562300000000 ] - [ 0.0002943600000000, -0.0038471300000000, 0.0092284300000000 ] - [ -0.0049249200000000, -0.0061414800000000, 0.0008496400000000 ] - [ -0.0002852000000000, -0.0002007600000000, 0.0000467300000000 ] - [ -0.0000729600000000, -0.0008263600000000, 0.0008088400000000 ] - [ 0.0002830400000000, 0.0005981400000000, -0.0005841400000000 ] - [ 0.0023804800000000, 0.0002728300000000, 0.0006972800000000 ] - [ 0.0010342100000000, 0.0002069300000000, -0.0001458800000000 ] - [ -0.0061744000000000, -0.0001462300000000, -0.0004891000000000 ] - [ -0.0026866100000000, -0.0005291600000000, -0.0003242000000000 ] - [ 0.0060799300000000, -0.0018713000000000, 0.0051112200000000 ] - [ 0.0011386800000000, -0.0009750200000000, -0.0013423000000000 ] - [ -0.0045591300000000, 0.0009319100000000, -0.0017364100000000 ] - [ -0.0007012000000000, 0.0022401800000000, 0.0012618400000000 ] - [ -0.0018708400000000, -0.0015550600000000, -0.0005169800000000 ] - [ -0.0002675400000000, 0.0001576800000000, 0.0002121400000000 ] - [ 0.0058308300000000, -0.0023948200000000, 0.0008905800000000 ] - [ 0.0014106300000000, -0.0004756700000000, -0.0001748600000000 ] - [ 0.0004551900000000, 0.0005437000000000, 0.0003244200000000 ] - [ 0.0044878500000000, 0.0032520800000000, -0.0039922600000000 ] - [ -0.0015052600000000, -0.0016482600000000, 0.0014072100000000 ] - [ -0.0002497800000000, -0.0003498100000000, -0.0006144600000000 ] - [ 0.0064013800000000, 0.0023859400000000, -0.0003063600000000 ] - [ 0.0005895100000000, 0.0002226500000000, 0.0006086500000000 ] - [ -0.0035965200000000, -0.0000584800000000, 0.0000738900000000 ] - [ -0.0267781200000000, -0.0015703400000000, -0.0067017800000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0014750900000000, -0.0039430000000000, 0.0091064800000000 ] - [ -0.0019344600000000, 0.0082787000000000, 0.0103660800000000 ] - [ 0.0008585900000000, 0.0002944900000000, 0.0006138400000000 ] - [ -0.0011140300000000, -0.0011548800000000, -0.0006189700000000 ] - [ 0.0004621900000000, 0.0007454100000000, -0.0036187800000000 ] - [ -0.0001691500000000, -0.0005908300000000, 0.0024439100000000 ] - [ -0.0004839300000000, -0.0007369500000000, -0.0032500900000000 ] - [ 0.0002614300000000, 0.0003150500000000, 0.0022304200000000 ] - [ -0.0039430000000000, 0.0014750900000000, 0.0091064800000000 ] - [ 0.0082787000000000, -0.0019344600000000, 0.0103660800000000 ] - [ 0.0007454100000000, 0.0004621900000000, -0.0036187800000000 ] - [ -0.0005908300000000, -0.0001691500000000, 0.0024439100000000 ] - [ -0.0007369500000000, -0.0004839300000000, -0.0032500900000000 ] - [ 0.0003150500000000, 0.0002614300000000, 0.0022304200000000 ] - [ 0.0002944900000000, 0.0008585900000000, 0.0006138400000000 ] - [ -0.0011548800000000, -0.0011140300000000, -0.0006189700000000 ] - [ -0.0020915800000000, -0.0020915800000000, -0.2789199900000000 ] - [ 0.0001402200000000, 0.0001402200000000, 0.0058155200000000 ] - [ -0.0005540100000000, -0.0008168300000000, 0.0017753700000000 ] - [ 0.0001671400000000, 0.0005742100000000, -0.0008588300000000 ] - [ -0.0004806700000000, -0.0004806700000000, -0.0021425900000000 ] - [ 0.0002241900000000, 0.0002241900000000, 0.0015819800000000 ] - [ 0.0029801100000000, 0.0029801100000000, 0.0063537300000000 ] - [ -0.0090787200000000, -0.0090787200000000, 0.0105024500000000 ] - [ 0.0008300700000000, 0.0008300700000000, -0.0049786800000000 ] - [ 0.0000358800000000, 0.0000358800000000, 0.0031823900000000 ] - [ -0.0008168300000000, -0.0005540100000000, 0.0017753700000000 ] - [ 0.0005742100000000, 0.0001671400000000, -0.0008588300000000 ] - [ 0.0001443000000000, 0.0001443000000000, 0.0017880100000000 ] - [ 0.0003820500000000, 0.0003820500000000, -0.0019170700000000 ] - [ 0.0011071000000000, -0.0066837100000000, 0.0033957700000000 ] - [ -0.0006980400000000, 0.0029260100000000, -0.0048733900000000 ] - [ -0.0066837100000000, 0.0011071000000000, 0.0033957700000000 ] - [ 0.0029260100000000, -0.0006980400000000, -0.0048733900000000 ] - [ 0.0020129600000000, 0.0020129600000000, 0.0051791900000000 ] - [ -0.0030224800000000, -0.0030224800000000, -0.0053509000000000 ] - [ 0.0015182900000000, -0.0035427900000000, 0.0053700200000000 ] - [ -0.0008534200000000, 0.0017183200000000, -0.0027106600000000 ] - [ -0.0035427900000000, 0.0015182900000000, 0.0053700200000000 ] - [ 0.0017183200000000, -0.0008534200000000, -0.0027106600000000 ] - [ -0.0024084300000000, -0.0024084300000000, -0.0034468700000000 ] - [ 0.0060071900000000, 0.0060071900000000, 0.0072663200000000 ] - [ -0.0004802000000000, 0.0004867400000000, 0.0032954200000000 ] - [ 0.0000092000000000, 0.0000527600000000, -0.0029640000000000 ] - [ 0.0004867400000000, -0.0004802000000000, 0.0032954200000000 ] - [ 0.0000527600000000, 0.0000092000000000, -0.0029640000000000 ] - [ -0.0007532300000000, -0.0007532300000000, -0.0101933600000000 ] - [ 0.0075836500000000, 0.0075836500000000, 0.2258746800000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0015206800000000, 0.0039084200000000, -0.0089325900000000 ] - [ 0.0019284200000000, -0.0084561000000000, -0.0104901600000000 ] - [ -0.0007994400000000, -0.0003199300000000, -0.0005111800000000 ] - [ 0.0011814700000000, 0.0011442900000000, 0.0007371500000000 ] - [ -0.0004974500000000, -0.0007881400000000, 0.0035340700000000 ] - [ 0.0001408200000000, 0.0005312500000000, -0.0025654300000000 ] - [ 0.0004887000000000, 0.0008290300000000, 0.0031697100000000 ] - [ -0.0002311100000000, -0.0002603000000000, -0.0023536200000000 ] - [ 0.0039084200000000, -0.0015206800000000, -0.0089325900000000 ] - [ -0.0084561000000000, 0.0019284200000000, -0.0104901600000000 ] - [ -0.0007881400000000, -0.0004974500000000, 0.0035340700000000 ] - [ 0.0005312500000000, 0.0001408200000000, -0.0025654300000000 ] - [ 0.0008290300000000, 0.0004887000000000, 0.0031697100000000 ] - [ -0.0002603000000000, -0.0002311100000000, -0.0023536200000000 ] - [ -0.0003199300000000, -0.0007994400000000, -0.0005111800000000 ] - [ 0.0011442900000000, 0.0011814700000000, 0.0007371500000000 ] - [ 0.0027429700000000, 0.0027429700000000, 0.2935774800000000 ] - [ -0.0000436500000000, -0.0000436500000000, -0.0058890800000000 ] - [ 0.0006516400000000, 0.0007220400000000, -0.0017252500000000 ] - [ -0.0000718500000000, -0.0006762200000000, 0.0009430700000000 ] - [ 0.0004836600000000, 0.0004836600000000, 0.0019144500000000 ] - [ -0.0002262000000000, -0.0002262000000000, -0.0018267400000000 ] - [ -0.0029436500000000, -0.0029436500000000, -0.0060696000000000 ] - [ 0.0092810600000000, 0.0092810600000000, -0.0105037600000000 ] - [ -0.0009705900000000, -0.0009705900000000, 0.0049523300000000 ] - [ -0.0001257300000000, -0.0001257300000000, -0.0032553800000000 ] - [ 0.0007220400000000, 0.0006516400000000, -0.0017252500000000 ] - [ -0.0006762200000000, -0.0000718500000000, 0.0009430700000000 ] - [ -0.0001880600000000, -0.0001880600000000, -0.0015162300000000 ] - [ -0.0004291400000000, -0.0004291400000000, 0.0021691800000000 ] - [ -0.0011477100000000, 0.0068230600000000, -0.0035555300000000 ] - [ 0.0006616900000000, -0.0029061200000000, 0.0046354600000000 ] - [ 0.0068230600000000, -0.0011477100000000, -0.0035555300000000 ] - [ -0.0029061200000000, 0.0006616900000000, 0.0046354600000000 ] - [ -0.0021166500000000, -0.0021166500000000, -0.0048056700000000 ] - [ 0.0030885500000000, 0.0030885500000000, 0.0056208000000000 ] - [ -0.0015204400000000, 0.0035449300000000, -0.0054435800000000 ] - [ 0.0008518200000000, -0.0017166200000000, 0.0027226000000000 ] - [ 0.0035449300000000, -0.0015204400000000, -0.0054435800000000 ] - [ -0.0017166200000000, 0.0008518200000000, 0.0027226000000000 ] - [ 0.0022968800000000, 0.0022968800000000, 0.0031854700000000 ] - [ -0.0061486900000000, -0.0061486900000000, -0.0076575200000000 ] - [ 0.0003740900000000, -0.0003781700000000, -0.0030640600000000 ] - [ -0.0001084300000000, 0.0000468400000000, 0.0032592400000000 ] - [ -0.0003781700000000, 0.0003740900000000, -0.0030640600000000 ] - [ 0.0000468400000000, -0.0001084300000000, 0.0032592400000000 ] - [ 0.0008647100000000, 0.0008647100000000, 0.0099213300000000 ] - [ -0.0079952600000000, -0.0079952600000000, -0.2405368900000000 ]- atom: 21 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0020551700000000, 0.0001927400000000, 0.0006610600000000 ] - [ 0.0028234300000000, 0.0008556600000000, 0.0000168300000000 ] - [ 0.0021230100000000, 0.0001690900000000, -0.0005459000000000 ] - [ 0.0028893900000000, 0.0008296000000000, 0.0000775800000000 ] - [ 0.0299425300000000, -0.0101287100000000, 0.0002617600000000 ] - [ 0.0006458700000000, 0.0003378900000000, -0.0004466400000000 ] - [ 0.0293624100000000, -0.0098446700000000, -0.0003156800000000 ] - [ 0.0006733100000000, 0.0004026500000000, 0.0003398300000000 ] - [ -0.0002522600000000, 0.0010055800000000, 0.0015972300000000 ] - [ -0.0004243000000000, -0.0009118100000000, -0.0001970400000000 ] - [ -0.0044207900000000, -0.0125318600000000, -0.0007942100000000 ] - [ -0.0006995100000000, -0.0005474000000000, 0.0003417800000000 ] - [ -0.0044745900000000, -0.0125230000000000, 0.0006793300000000 ] - [ -0.0006419800000000, -0.0005444100000000, -0.0004557600000000 ] - [ -0.0002490600000000, 0.0010496200000000, -0.0014681100000000 ] - [ -0.0004217200000000, -0.0008634300000000, 0.0003159300000000 ] - [ 0.0026738100000000, 0.0001215100000000, -0.0005087600000000 ] - [ 0.0004777800000000, -0.0000900100000000, 0.0001973300000000 ] - [ -0.0010210000000000, -0.0007641000000000, -0.0029280800000000 ] - [ -0.0002483400000000, -0.0038878900000000, 0.0091907300000000 ] - [ -0.1936671700000000, 0.1445020100000000, 0.0013820200000000 ] - [ -0.0013545200000000, 0.0012855700000000, -0.0000916100000000 ] - [ 0.0013689400000000, -0.0000016500000000, 0.0000943100000000 ] - [ 0.0011627100000000, 0.0000002100000000, 0.0000933400000000 ] - [ 0.0025863600000000, 0.0000015400000000, 0.0004529200000000 ] - [ 0.0003805700000000, -0.0001908400000000, -0.0002506500000000 ] - [ -0.0011318100000000, -0.0006658400000000, 0.0029880300000000 ] - [ -0.0004107000000000, -0.0038051800000000, -0.0091644000000000 ] - [ 0.0074487700000000, -0.0001984200000000, -0.0013054300000000 ] - [ 0.0018492100000000, -0.0016902000000000, -0.0008618400000000 ] - [ -0.0019905000000000, 0.0037023200000000, -0.0034807500000000 ] - [ -0.0022788700000000, 0.0016389800000000, 0.0010763800000000 ] - [ -0.0019722800000000, 0.0036432600000000, 0.0032264900000000 ] - [ -0.0022513200000000, 0.0016076100000000, -0.0013310800000000 ] - [ 0.0076231200000000, -0.0000133600000000, 0.0017490100000000 ] - [ 0.0019018600000000, -0.0016399300000000, 0.0011135600000000 ] - [ -0.0114816500000000, -0.0061647700000000, 0.0000276000000000 ] - [ -0.0013168300000000, 0.0000986400000000, -0.0000031800000000 ] - [ 0.0038434300000000, 0.0040781400000000, -0.0000125700000000 ] - [ 0.0015738400000000, 0.0007112600000000, -0.0000026300000000 ] - [ -0.0012238700000000, -0.0003536000000000, 0.0005327700000000 ] - [ -0.0022835500000000, -0.0003465700000000, -0.0008532200000000 ] - [ 0.0670713200000000, -0.0492644700000000, -0.0354232800000000 ] - [ 0.0008000700000000, -0.0009681800000000, -0.0008346800000000 ] - [ 0.0653547600000000, -0.0466874700000000, 0.0339538100000000 ] - [ 0.0008976800000000, -0.0010616000000000, 0.0010849800000000 ] - [ -0.0011361700000000, -0.0002620500000000, -0.0007926400000000 ] - [ -0.0021765700000000, -0.0002824800000000, 0.0006135500000000 ]- atom: 21 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0017648800000000, 0.0001885700000000, 0.0018440800000000 ] - [ -0.0005093300000000, -0.0005104700000000, -0.0008486500000000 ] - [ -0.0017648800000000, -0.0001885700000000, 0.0018440800000000 ] - [ 0.0005093300000000, 0.0005104700000000, -0.0008486500000000 ] - [ 0.0036022600000000, -0.0012696200000000, -0.0066215200000000 ] - [ -0.0001736600000000, -0.0001436200000000, 0.0029378200000000 ] - [ -0.0036022600000000, 0.0012696200000000, -0.0066215200000000 ] - [ 0.0001736600000000, 0.0001436200000000, 0.0029378200000000 ] - [ 0.0001885700000000, 0.0017648800000000, 0.0018440800000000 ] - [ -0.0005104700000000, -0.0005093300000000, -0.0008486500000000 ] - [ -0.0012696200000000, 0.0036022600000000, -0.0066215200000000 ] - [ -0.0001436200000000, -0.0001736600000000, 0.0029378200000000 ] - [ 0.0012696200000000, -0.0036022600000000, -0.0066215200000000 ] - [ 0.0001436200000000, 0.0001736600000000, 0.0029378200000000 ] - [ -0.0001885700000000, -0.0017648800000000, 0.0018440800000000 ] - [ 0.0005104700000000, 0.0005093300000000, -0.0008486500000000 ] - [ 0.0006727100000000, 0.0006727100000000, -0.0020731400000000 ] - [ 0.0001766300000000, 0.0001766300000000, 0.0016627700000000 ] - [ -0.0026376500000000, 0.0026376500000000, 0.0062836100000000 ] - [ 0.0091118100000000, -0.0091118100000000, 0.0104635200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.1154560900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0026248800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005151600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007906300000000 ] - [ -0.0006727100000000, -0.0006727100000000, -0.0020731400000000 ] - [ -0.0001766300000000, -0.0001766300000000, 0.0016627700000000 ] - [ 0.0026376500000000, -0.0026376500000000, 0.0062836100000000 ] - [ -0.0091118100000000, 0.0091118100000000, 0.0104635200000000 ] - [ -0.0010307700000000, -0.0010307700000000, 0.0062172200000000 ] - [ -0.0022906500000000, -0.0022906500000000, -0.0034139300000000 ] - [ -0.0004640000000000, 0.0004640000000000, 0.0013199400000000 ] - [ 0.0020959600000000, -0.0020959600000000, -0.0027218800000000 ] - [ 0.0004640000000000, -0.0004640000000000, 0.0013199400000000 ] - [ -0.0020959600000000, 0.0020959600000000, -0.0027218800000000 ] - [ 0.0010307700000000, 0.0010307700000000, 0.0062172200000000 ] - [ 0.0022906500000000, 0.0022906500000000, -0.0034139300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0019630500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0015290900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0019630500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0015290900000000 ] - [ 0.0006673500000000, 0.0006673500000000, -0.0027454700000000 ] - [ -0.0006243400000000, -0.0006243400000000, 0.0026125800000000 ] - [ -0.0343976200000000, 0.0343976200000000, 0.0494656600000000 ] - [ 0.0002245800000000, -0.0002245800000000, -0.0055749400000000 ] - [ 0.0343976200000000, -0.0343976200000000, 0.0494656600000000 ] - [ -0.0002245800000000, 0.0002245800000000, -0.0055749400000000 ] - [ -0.0006673500000000, -0.0006673500000000, -0.0027454700000000 ] - [ 0.0006243400000000, 0.0006243400000000, 0.0026125800000000 ]- atom: 21 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0018185900000000, -0.0001418300000000, -0.0017397900000000 ] - [ 0.0004476900000000, 0.0005491700000000, 0.0009626000000000 ] - [ 0.0018185900000000, 0.0001418300000000, -0.0017397900000000 ] - [ -0.0004476900000000, -0.0005491700000000, 0.0009626000000000 ] - [ -0.0037168700000000, 0.0012461400000000, 0.0065042600000000 ] - [ 0.0001314800000000, 0.0000781600000000, -0.0030277600000000 ] - [ 0.0037168700000000, -0.0012461400000000, 0.0065042600000000 ] - [ -0.0001314800000000, -0.0000781600000000, -0.0030277600000000 ] - [ -0.0001418300000000, -0.0018185900000000, -0.0017397900000000 ] - [ 0.0005491700000000, 0.0004476900000000, 0.0009626000000000 ] - [ 0.0012461400000000, -0.0037168700000000, 0.0065042600000000 ] - [ 0.0000781600000000, 0.0001314800000000, -0.0030277600000000 ] - [ -0.0012461400000000, 0.0037168700000000, 0.0065042600000000 ] - [ -0.0000781600000000, -0.0001314800000000, -0.0030277600000000 ] - [ 0.0001418300000000, 0.0018185900000000, -0.0017397900000000 ] - [ -0.0005491700000000, -0.0004476900000000, 0.0009626000000000 ] - [ -0.0005688800000000, -0.0005688800000000, 0.0019885900000000 ] - [ -0.0000759800000000, -0.0000759800000000, -0.0017371300000000 ] - [ 0.0027032500000000, -0.0027032500000000, -0.0061529200000000 ] - [ -0.0091449500000000, 0.0091449500000000, -0.0105470200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.1145585600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0028754800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002647800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010547600000000 ] - [ 0.0005688800000000, 0.0005688800000000, 0.0019885900000000 ] - [ 0.0000759800000000, 0.0000759800000000, -0.0017371300000000 ] - [ -0.0027032500000000, 0.0027032500000000, -0.0061529200000000 ] - [ 0.0091449500000000, -0.0091449500000000, -0.0105470200000000 ] - [ 0.0007360200000000, 0.0007360200000000, -0.0057068700000000 ] - [ 0.0022605500000000, 0.0022605500000000, 0.0036681000000000 ] - [ 0.0004294000000000, -0.0004294000000000, -0.0015283400000000 ] - [ -0.0021452400000000, 0.0021452400000000, 0.0024604300000000 ] - [ -0.0004294000000000, 0.0004294000000000, -0.0015283400000000 ] - [ 0.0021452400000000, -0.0021452400000000, 0.0024604300000000 ] - [ -0.0007360200000000, -0.0007360200000000, -0.0057068700000000 ] - [ -0.0022605500000000, -0.0022605500000000, 0.0036681000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0020044400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0015332900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0020044400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0015332900000000 ] - [ -0.0007632700000000, -0.0007632700000000, 0.0024607300000000 ] - [ 0.0005176000000000, 0.0005176000000000, -0.0029066400000000 ] - [ 0.0351089800000000, -0.0351089800000000, -0.0490153500000000 ] - [ -0.0003244800000000, 0.0003244800000000, 0.0058524300000000 ] - [ -0.0351089800000000, 0.0351089800000000, -0.0490153500000000 ] - [ 0.0003244800000000, -0.0003244800000000, 0.0058524300000000 ] - [ 0.0007632700000000, 0.0007632700000000, 0.0024607300000000 ] - [ -0.0005176000000000, -0.0005176000000000, -0.0029066400000000 ]- atom: 29 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0028871700000000, 0.0003710200000000, 0.0001053400000000 ] - [ -0.0014491500000000, -0.0000944500000000, -0.0002628700000000 ] - [ 0.0100314200000000, -0.0015548600000000, -0.0016994500000000 ] - [ -0.0005209400000000, 0.0007907600000000, -0.0021493000000000 ] - [ -0.0059287400000000, -0.0010807000000000, -0.0002454100000000 ] - [ -0.0043389900000000, -0.0004652000000000, -0.0016971300000000 ] - [ 0.0040760300000000, 0.0043766800000000, -0.0043824500000000 ] - [ 0.0016668300000000, 0.0016546300000000, 0.0007104100000000 ] - [ -0.0011659700000000, 0.0006324300000000, -0.0009803200000000 ] - [ -0.0012489700000000, 0.0010408800000000, 0.0007799100000000 ] - [ 0.0037240300000000, -0.0007476900000000, 0.0000075600000000 ] - [ 0.0007627400000000, -0.0006406600000000, -0.0001201500000000 ] - [ -0.0047972600000000, 0.0040357200000000, 0.0066492300000000 ] - [ 0.0006612500000000, 0.0016626700000000, -0.0022661200000000 ] - [ 0.0081284200000000, -0.0028316000000000, 0.0006542000000000 ] - [ 0.0031615900000000, -0.0000845500000000, -0.0011345000000000 ] - [ -0.0023583900000000, -0.0002420500000000, 0.0001324900000000 ] - [ -0.0010055900000000, -0.0001797800000000, 0.0003504000000000 ] - [ 0.0062109100000000, -0.0018725200000000, -0.0010674000000000 ] - [ 0.0027123500000000, -0.0010039200000000, 0.0007223100000000 ] - [ 0.0076304400000000, -0.0000186000000000, -0.0011015600000000 ] - [ 0.0018915800000000, -0.0016788500000000, -0.0023907300000000 ] - [ -0.0019922100000000, -0.0036674300000000, 0.0005528300000000 ] - [ -0.0022658800000000, -0.0016223200000000, -0.0020131900000000 ] - [ 0.0043233100000000, -0.0011567700000000, -0.0021900300000000 ] - [ 0.0006526600000000, -0.0022648800000000, 0.0030102400000000 ] - [ -0.0058435300000000, -0.0001301300000000, -0.0066662400000000 ] - [ -0.0011529600000000, -0.0005107900000000, 0.0029520100000000 ] - [ -0.0427892800000000, -0.0177327200000000, 0.0204142900000000 ] - [ -0.0028862100000000, -0.0010058600000000, -0.0000151500000000 ] - [ 0.0131150700000000, -0.0009404300000000, 0.0006640000000000 ] - [ 0.0027519300000000, -0.0009444400000000, -0.0001629100000000 ] - [ -0.0012542800000000, 0.0009122600000000, -0.0012088400000000 ] - [ -0.0005779900000000, 0.0009412000000000, -0.0001731200000000 ] - [ 0.0053491900000000, 0.0073467100000000, 0.0005576200000000 ] - [ 0.0006665800000000, 0.0010879900000000, -0.0000936900000000 ] - [ 0.0040807000000000, -0.0008205800000000, 0.0019486200000000 ] - [ 0.0048621900000000, -0.0044482800000000, -0.0049444100000000 ] - [ -0.0029711700000000, -0.0031793000000000, -0.0031331900000000 ] - [ -0.0020623500000000, -0.0016311400000000, 0.0001147800000000 ] - [ -0.0011257800000000, 0.0159128100000000, -0.0128449800000000 ] - [ -0.0007721400000000, 0.0014315500000000, 0.0105062600000000 ] - [ 0.0116807000000000, 0.0034981600000000, -0.0105354400000000 ] - [ 0.0026604500000000, 0.0005021700000000, 0.0135577700000000 ] - [ -0.0127037200000000, 0.0044068700000000, -0.0008460600000000 ] - [ -0.0036243000000000, 0.0006655000000000, 0.0011223800000000 ] - [ 0.0034135400000000, 0.0007651200000000, -0.0007826400000000 ] - [ 0.0035090500000000, 0.0005153800000000, -0.0004053600000000 ]- atom: 29 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0028173800000000, -0.0003610500000000, -0.0000170300000000 ] - [ 0.0013804000000000, 0.0001078500000000, 0.0003561200000000 ] - [ -0.0107132900000000, 0.0015145700000000, 0.0023048400000000 ] - [ 0.0005784600000000, -0.0008159500000000, 0.0022487300000000 ] - [ 0.0059238500000000, 0.0010087400000000, 0.0001856500000000 ] - [ 0.0043075600000000, 0.0004011200000000, 0.0015973900000000 ] - [ -0.0041232100000000, -0.0042473700000000, 0.0042332400000000 ] - [ -0.0016631300000000, -0.0016026800000000, -0.0007956000000000 ] - [ 0.0012036600000000, -0.0006940400000000, 0.0010610700000000 ] - [ 0.0012724200000000, -0.0011018800000000, -0.0006954200000000 ] - [ -0.0037874500000000, 0.0007183900000000, -0.0001043000000000 ] - [ -0.0008220100000000, 0.0006154800000000, 0.0000597900000000 ] - [ 0.0049785900000000, -0.0040162300000000, -0.0067341300000000 ] - [ -0.0005788200000000, -0.0016170600000000, 0.0021552400000000 ] - [ -0.0081944100000000, 0.0029170300000000, -0.0005526400000000 ] - [ -0.0031933600000000, 0.0001535500000000, 0.0012261600000000 ] - [ 0.0024508100000000, 0.0003399100000000, -0.0001983300000000 ] - [ 0.0011056900000000, 0.0002776600000000, -0.0004488100000000 ] - [ -0.0060893500000000, 0.0018083300000000, 0.0011812500000000 ] - [ -0.0026103500000000, 0.0008975800000000, -0.0006494000000000 ] - [ -0.0074449600000000, 0.0001976600000000, 0.0006864600000000 ] - [ -0.0018631400000000, 0.0016552100000000, 0.0021802000000000 ] - [ 0.0019715300000000, 0.0036800900000000, -0.0003620600000000 ] - [ 0.0022663200000000, 0.0016255100000000, 0.0022016400000000 ] - [ -0.0046629200000000, 0.0008596900000000, 0.0019527300000000 ] - [ -0.0007693200000000, 0.0021814900000000, -0.0030874700000000 ] - [ 0.0060059800000000, 0.0002422300000000, 0.0068308100000000 ] - [ 0.0010593000000000, 0.0006049100000000, -0.0028801600000000 ] - [ 0.0431490800000000, 0.0176857000000000, -0.0204063200000000 ] - [ 0.0028488900000000, 0.0009733100000000, 0.0002595300000000 ] - [ -0.0131437800000000, 0.0009157000000000, -0.0009223500000000 ] - [ -0.0027801100000000, 0.0009725300000000, -0.0000746300000000 ] - [ 0.0013216900000000, -0.0009423900000000, 0.0009695000000000 ] - [ 0.0006194200000000, -0.0009750700000000, -0.0000680100000000 ] - [ -0.0053114900000000, -0.0072403100000000, -0.0003262000000000 ] - [ -0.0006397100000000, -0.0010483000000000, 0.0003399200000000 ] - [ -0.0040621100000000, 0.0008417300000000, -0.0019696200000000 ] - [ -0.0048660900000000, 0.0044650600000000, 0.0049770400000000 ] - [ 0.0029549000000000, 0.0031673000000000, 0.0031310900000000 ] - [ 0.0020169200000000, 0.0016235600000000, -0.0001286000000000 ] - [ 0.0011330800000000, -0.0161359200000000, 0.0126471900000000 ] - [ 0.0006621600000000, -0.0015593000000000, -0.0107472700000000 ] - [ -0.0117830600000000, -0.0033501700000000, 0.0106891200000000 ] - [ -0.0027779400000000, -0.0003839300000000, -0.0132084300000000 ] - [ 0.0127951900000000, -0.0045602600000000, 0.0011598700000000 ] - [ 0.0037399000000000, -0.0007692200000000, -0.0009393300000000 ] - [ -0.0033025600000000, -0.0006390800000000, 0.0005352300000000 ] - [ -0.0033805900000000, -0.0003916700000000, 0.0001462800000000 ]- atom: 29 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0008324600000000, -0.0010377800000000, 0.0014193300000000 ] - [ -0.0008034200000000, 0.0006653300000000, -0.0019730700000000 ] - [ -0.0019829300000000, 0.0005241100000000, 0.0073850200000000 ] - [ -0.0008363800000000, -0.0004645000000000, -0.0037579200000000 ] - [ 0.0018153200000000, 0.0003389500000000, 0.0020423800000000 ] - [ 0.0002919500000000, -0.0002841500000000, -0.0033844900000000 ] - [ -0.0035357700000000, 0.0074839400000000, -0.0002655500000000 ] - [ 0.0002653700000000, -0.0015205300000000, -0.0032677600000000 ] - [ -0.0010377800000000, 0.0008324600000000, 0.0014193300000000 ] - [ 0.0006653300000000, -0.0008034200000000, -0.0019730700000000 ] - [ 0.0003389500000000, 0.0018153200000000, 0.0020423800000000 ] - [ -0.0002841500000000, 0.0002919500000000, -0.0033844900000000 ] - [ 0.0074839400000000, -0.0035357700000000, -0.0002655500000000 ] - [ -0.0015205300000000, 0.0002653700000000, -0.0032677600000000 ] - [ 0.0005241100000000, -0.0019829300000000, 0.0073850200000000 ] - [ -0.0004645000000000, -0.0008363800000000, -0.0037579200000000 ] - [ -0.0005186900000000, -0.0005186900000000, 0.0016058800000000 ] - [ 0.0003257500000000, 0.0003257500000000, -0.0020763500000000 ] - [ -0.0003259000000000, -0.0052104000000000, 0.0035628300000000 ] - [ -0.0001343500000000, 0.0011489200000000, -0.0047184300000000 ] - [ -0.0014040300000000, -0.0014040300000000, 0.0057210700000000 ] - [ -0.0009970500000000, -0.0009970500000000, -0.0036474000000000 ] - [ 0.0033587300000000, 0.0033587300000000, 0.0015312600000000 ] - [ -0.0012077200000000, -0.0012077200000000, -0.0024880600000000 ] - [ -0.0020530900000000, -0.0020530900000000, 0.0049019100000000 ] - [ 0.0010931400000000, 0.0010931400000000, -0.0055209100000000 ] - [ -0.0052104000000000, -0.0003259000000000, 0.0035628300000000 ] - [ 0.0011489200000000, -0.0001343500000000, -0.0047184300000000 ] - [ 0.0205039700000000, 0.0205039700000000, -0.0673012700000000 ] - [ -0.0001581600000000, -0.0001581600000000, 0.0079014800000000 ] - [ -0.0008153700000000, -0.0010634600000000, -0.0096623200000000 ] - [ 0.0000210800000000, -0.0000316800000000, 0.0053365700000000 ] - [ -0.0010634600000000, -0.0008153700000000, -0.0096623200000000 ] - [ -0.0000316800000000, 0.0000210800000000, 0.0053365700000000 ] - [ -0.0004326100000000, -0.0004326100000000, -0.0081916400000000 ] - [ 0.0002397600000000, 0.0002397600000000, 0.0052876600000000 ] - [ 0.0032506300000000, -0.0008686700000000, 0.0030971300000000 ] - [ -0.0030240500000000, 0.0040122600000000, 0.0034478300000000 ] - [ -0.0008686700000000, 0.0032506300000000, 0.0030971300000000 ] - [ 0.0040122600000000, -0.0030240500000000, 0.0034478300000000 ] - [ -0.0148850000000000, -0.0148850000000000, 0.0153778300000000 ] - [ 0.0050045900000000, 0.0050045900000000, 0.0116199800000000 ] - [ -0.0128988300000000, 0.0001221100000000, 0.0093588500000000 ] - [ 0.0052773000000000, 0.0002862100000000, 0.0079410600000000 ] - [ 0.0001221100000000, -0.0128988300000000, 0.0093588500000000 ] - [ 0.0002862100000000, 0.0052773000000000, 0.0079410600000000 ] - [ -0.0008421600000000, -0.0008421600000000, 0.0016451600000000 ] - [ 0.0004748300000000, 0.0004748300000000, 0.0005105000000000 ]- atom: 29 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0008946800000000, 0.0010727200000000, -0.0013144600000000 ] - [ 0.0007369500000000, -0.0006251900000000, 0.0020738800000000 ] - [ 0.0017087000000000, -0.0005903000000000, -0.0070552400000000 ] - [ 0.0009189100000000, 0.0004366300000000, 0.0038601400000000 ] - [ -0.0018570500000000, -0.0004007700000000, -0.0021499200000000 ] - [ -0.0003284400000000, 0.0002241800000000, 0.0033048000000000 ] - [ 0.0035733300000000, -0.0074072600000000, 0.0000896400000000 ] - [ -0.0002306000000000, 0.0015708400000000, 0.0031750200000000 ] - [ 0.0010727200000000, -0.0008946800000000, -0.0013144600000000 ] - [ -0.0006251900000000, 0.0007369500000000, 0.0020738800000000 ] - [ -0.0004007700000000, -0.0018570500000000, -0.0021499200000000 ] - [ 0.0002241800000000, -0.0003284400000000, 0.0033048000000000 ] - [ -0.0074072600000000, 0.0035733300000000, 0.0000896400000000 ] - [ 0.0015708400000000, -0.0002306000000000, 0.0031750200000000 ] - [ -0.0005903000000000, 0.0017087000000000, -0.0070552400000000 ] - [ 0.0004366300000000, 0.0009189100000000, 0.0038601400000000 ] - [ 0.0006171600000000, 0.0006171600000000, -0.0016815100000000 ] - [ -0.0002231300000000, -0.0002231300000000, 0.0020171200000000 ] - [ 0.0004295400000000, 0.0051835000000000, -0.0034011800000000 ] - [ 0.0002372900000000, -0.0012605700000000, 0.0047795000000000 ] - [ 0.0016507300000000, 0.0016507300000000, -0.0062066000000000 ] - [ 0.0009772700000000, 0.0009772700000000, 0.0034281500000000 ] - [ -0.0033513800000000, -0.0033513800000000, -0.0013101800000000 ] - [ 0.0012077100000000, 0.0012077100000000, 0.0026962500000000 ] - [ 0.0018348400000000, 0.0018348400000000, -0.0050796200000000 ] - [ -0.0011893300000000, -0.0011893300000000, 0.0054650100000000 ] - [ 0.0051835000000000, 0.0004295400000000, -0.0034011800000000 ] - [ -0.0012605700000000, 0.0002372900000000, 0.0047795000000000 ] - [ -0.0203089900000000, -0.0203089900000000, 0.0674090300000000 ] - [ 0.0001208000000000, 0.0001208000000000, -0.0076589400000000 ] - [ 0.0007748100000000, 0.0011106800000000, 0.0094244200000000 ] - [ -0.0000618900000000, 0.0000675700000000, -0.0055919000000000 ] - [ 0.0011106800000000, 0.0007748100000000, 0.0094244200000000 ] - [ 0.0000675700000000, -0.0000618900000000, -0.0055919000000000 ] - [ 0.0004468500000000, 0.0004468500000000, 0.0084515400000000 ] - [ -0.0001965700000000, -0.0001965700000000, -0.0050398400000000 ] - [ -0.0032686500000000, 0.0008819800000000, -0.0030938100000000 ] - [ 0.0030029800000000, -0.0040126400000000, -0.0034536200000000 ] - [ 0.0008819800000000, -0.0032686500000000, -0.0030938100000000 ] - [ -0.0040126400000000, 0.0030029800000000, -0.0034536200000000 ] - [ 0.0146282900000000, 0.0146282900000000, -0.0155865000000000 ] - [ -0.0051937000000000, -0.0051937000000000, -0.0119278900000000 ] - [ 0.0129015000000000, -0.0000177000000000, -0.0090999300000000 ] - [ -0.0052891900000000, -0.0001845100000000, -0.0076802800000000 ] - [ -0.0000177000000000, 0.0129015000000000, -0.0090999300000000 ] - [ -0.0001845100000000, -0.0052891900000000, -0.0076802800000000 ] - [ 0.0009431700000000, 0.0009431700000000, -0.0019282300000000 ] - [ -0.0003663700000000, -0.0003663700000000, -0.0007819200000000 ]- atom: 37 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0010662100000000, 0.0002407900000000, 0.0001987000000000 ] - [ 0.0115102100000000, -0.0174491500000000, 0.0178751900000000 ] - [ 0.0011384200000000, 0.0001923700000000, -0.0000927600000000 ] - [ 0.0112919700000000, -0.0176941000000000, -0.0180259300000000 ] - [ 0.0361741700000000, 0.0173661400000000, -0.0342687500000000 ] - [ 0.0003877900000000, -0.0002379500000000, -0.0005622600000000 ] - [ 0.0375842700000000, 0.0185171700000000, 0.0358992500000000 ] - [ 0.0004399600000000, -0.0001678800000000, 0.0004595100000000 ] - [ -0.0003523700000000, -0.0002310000000000, 0.0005950800000000 ] - [ -0.0020610900000000, 0.0009384200000000, -0.0000336500000000 ] - [ -0.0055426500000000, -0.0037998500000000, -0.0006609700000000 ] - [ -0.0005319900000000, -0.0003930600000000, -0.0000074100000000 ] - [ -0.0054908100000000, -0.0037693100000000, 0.0005425000000000 ] - [ -0.0004681900000000, -0.0003531400000000, -0.0000942700000000 ] - [ -0.0003887200000000, -0.0001644400000000, -0.0004897000000000 ] - [ -0.0020817700000000, 0.0010003100000000, 0.0001444800000000 ] - [ 0.0019268500000000, 0.0024394500000000, 0.0014740200000000 ] - [ 0.0003155600000000, 0.0005277900000000, -0.0009068900000000 ] - [ -0.0013636800000000, 0.0001042400000000, -0.0016752600000000 ] - [ -0.0057853800000000, -0.0016099200000000, 0.0035837800000000 ] - [ -0.0114792200000000, 0.0040735500000000, -0.0001314000000000 ] - [ -0.0013122400000000, 0.0007039700000000, -0.0001165900000000 ] - [ 0.0015670900000000, -0.0001039000000000, 0.0001190800000000 ] - [ 0.0038395100000000, 0.0061625100000000, 0.0001205000000000 ] - [ 0.0018390500000000, 0.0023291100000000, -0.0015624300000000 ] - [ 0.0002149900000000, 0.0004234700000000, 0.0008111700000000 ] - [ -0.0014693900000000, 0.0002079100000000, 0.0017719800000000 ] - [ -0.0058895400000000, -0.0014858300000000, -0.0034931600000000 ] - [ 0.0040474200000000, -0.0031999000000000, 0.0033967000000000 ] - [ 0.0048309800000000, -0.0016582000000000, -0.0028982400000000 ] - [ -0.0020611400000000, 0.0044811700000000, -0.0041407100000000 ] - [ -0.0029767700000000, 0.0008507200000000, 0.0007486600000000 ] - [ -0.0020235100000000, 0.0044326500000000, 0.0038859500000000 ] - [ -0.0029571600000000, 0.0008125100000000, -0.0010016200000000 ] - [ 0.0040902400000000, -0.0031477500000000, -0.0031219000000000 ] - [ 0.0048910000000000, -0.0015953100000000, 0.0031293300000000 ] - [ -0.1340941000000000, -0.0000184800000000, -0.0015453400000000 ] - [ -0.0011007000000000, -0.0000004800000000, -0.0000000900000000 ] - [ 0.0031243500000000, 0.0025955300000000, -0.0000004500000000 ] - [ 0.0009528700000000, 0.0003793900000000, -0.0000007400000000 ] - [ -0.0007185100000000, -0.0000753100000000, -0.0004498500000000 ] - [ 0.0000225700000000, -0.0133943800000000, 0.0006027200000000 ] - [ 0.0289141100000000, 0.0079304500000000, 0.0000292100000000 ] - [ 0.0005540600000000, -0.0003871200000000, -0.0006922700000000 ] - [ 0.0292208200000000, 0.0079901600000000, 0.0003396200000000 ] - [ 0.0006430300000000, -0.0004832400000000, 0.0009562100000000 ] - [ -0.0006162800000000, 0.0000214200000000, 0.0001741600000000 ] - [ 0.0001777100000000, -0.0133015200000000, -0.0008851500000000 ]- atom: 37 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0001989000000000, -0.0008791600000000, -0.0026061700000000 ] - [ 0.0156222900000000, -0.0322001300000000, 0.0343677000000000 ] - [ -0.0001989000000000, 0.0008791600000000, -0.0026061700000000 ] - [ -0.0156222900000000, 0.0322001300000000, 0.0343677000000000 ] - [ -0.0336368900000000, -0.0164070200000000, 0.0348212600000000 ] - [ -0.0009368500000000, -0.0002823000000000, -0.0026773200000000 ] - [ 0.0336368900000000, 0.0164070200000000, 0.0348212600000000 ] - [ 0.0009368500000000, 0.0002823000000000, -0.0026773200000000 ] - [ -0.0000158900000000, -0.0004286900000000, -0.0012521400000000 ] - [ -0.0041763000000000, 0.0037686000000000, 0.0016377500000000 ] - [ -0.0038494500000000, -0.0042360500000000, 0.0015351700000000 ] - [ 0.0003305700000000, -0.0000975300000000, -0.0013313600000000 ] - [ 0.0038494500000000, 0.0042360500000000, 0.0015351700000000 ] - [ -0.0003305700000000, 0.0000975300000000, -0.0013313600000000 ] - [ 0.0000158900000000, 0.0004286900000000, -0.0012521400000000 ] - [ 0.0041763000000000, -0.0037686000000000, 0.0016377500000000 ] - [ 0.0005780900000000, -0.0008174500000000, 0.0053840600000000 ] - [ -0.0001671800000000, 0.0002178100000000, -0.0027520900000000 ] - [ -0.0001243100000000, -0.0002654700000000, -0.0026790200000000 ] - [ 0.0009152000000000, 0.0004861000000000, 0.0054342000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0018963100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0015972800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0014644600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0020739200000000 ] - [ -0.0005780900000000, 0.0008174500000000, 0.0053840600000000 ] - [ 0.0001671800000000, -0.0002178100000000, -0.0027520900000000 ] - [ 0.0001243100000000, 0.0002654700000000, -0.0026790200000000 ] - [ -0.0009152000000000, -0.0004861000000000, 0.0054342000000000 ] - [ 0.0019466500000000, -0.0031608800000000, 0.0032244700000000 ] - [ -0.0049808800000000, 0.0000881500000000, 0.0035876900000000 ] - [ -0.0001565600000000, -0.0049421600000000, 0.0033154500000000 ] - [ 0.0031041300000000, 0.0019721500000000, 0.0029683500000000 ] - [ 0.0001565600000000, 0.0049421600000000, 0.0033154500000000 ] - [ -0.0031041300000000, -0.0019721500000000, 0.0029683500000000 ] - [ -0.0019466500000000, 0.0031608800000000, 0.0032244700000000 ] - [ 0.0049808800000000, -0.0000881500000000, 0.0035876900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.1253210600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0032105400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0048376100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0013241800000000 ] - [ 0.0001111800000000, -0.0009609700000000, 0.0029536900000000 ] - [ -0.0039449300000000, 0.0093344400000000, -0.0135506500000000 ] - [ -0.0093837100000000, -0.0038155400000000, -0.0132580200000000 ] - [ 0.0008463400000000, 0.0002136400000000, 0.0032347200000000 ] - [ 0.0093837100000000, 0.0038155400000000, -0.0132580200000000 ] - [ -0.0008463400000000, -0.0002136400000000, 0.0032347200000000 ] - [ -0.0001111800000000, 0.0009609700000000, 0.0029536900000000 ] - [ 0.0039449300000000, -0.0093344400000000, -0.0135506500000000 ]- atom: 41 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0040207700000000, -0.0068915600000000, -0.0012122400000000 ] - [ 0.0002020300000000, -0.0002498900000000, 0.0002421000000000 ] - [ 0.0403584600000000, -0.0387956900000000, 0.0230347900000000 ] - [ 0.0002686800000000, -0.0005055000000000, -0.0001367000000000 ] - [ -0.0007935000000000, 0.0003391400000000, -0.0012055300000000 ] - [ -0.0055592300000000, 0.0003728400000000, 0.0013681400000000 ] - [ 0.0010173600000000, -0.0002423800000000, -0.0001479700000000 ] - [ 0.0039409300000000, 0.0013799700000000, 0.0012242900000000 ] - [ -0.0126740800000000, 0.0010705100000000, -0.0002367600000000 ] - [ -0.0008326800000000, 0.0003988400000000, 0.0000894300000000 ] - [ 0.0001753800000000, 0.0008580300000000, 0.0009375300000000 ] - [ -0.0007198700000000, 0.0064804000000000, -0.0039524800000000 ] - [ -0.0023964100000000, -0.0001356200000000, 0.0005328200000000 ] - [ -0.0091790100000000, -0.0026201300000000, -0.0034658300000000 ] - [ 0.1408370100000000, -0.0394970500000000, -0.0756394200000000 ] - [ 0.0005897100000000, -0.0000805600000000, 0.0004882000000000 ] - [ -0.0004647000000000, -0.0005497100000000, -0.0023882000000000 ] - [ -0.0044784600000000, -0.0032394300000000, 0.0060454400000000 ] - [ 0.0014921500000000, 0.0023729900000000, 0.0004698200000000 ] - [ 0.0002446800000000, 0.0002263200000000, -0.0000317900000000 ] - [ -0.0011749500000000, -0.0003130900000000, 0.0006432500000000 ] - [ -0.0022190200000000, -0.0003245100000000, -0.0006450100000000 ] - [ 0.0652676500000000, 0.0466510200000000, 0.0339823000000000 ] - [ 0.0008492000000000, 0.0010204900000000, -0.0002087900000000 ] - [ 0.0036031400000000, 0.0000589800000000, 0.0007662800000000 ] - [ 0.0268953800000000, 0.0015819900000000, -0.0084602800000000 ] - [ -0.0063986100000000, -0.0016673300000000, 0.0004799000000000 ] - [ -0.0005872100000000, -0.0003579300000000, 0.0000300200000000 ] - [ -0.0011828800000000, 0.0160076400000000, -0.0146547000000000 ] - [ -0.0007554100000000, 0.0014901800000000, 0.0052418900000000 ] - [ 0.0116892100000000, -0.0044723800000000, 0.0127116300000000 ] - [ 0.0026996700000000, -0.0006948300000000, -0.0053777900000000 ] - [ -0.0127364100000000, -0.0034280900000000, -0.0000453300000000 ] - [ -0.0036657800000000, -0.0004629800000000, 0.0000929100000000 ] - [ 0.0033804400000000, 0.0007304100000000, 0.0010235200000000 ] - [ 0.0034571100000000, 0.0004761500000000, -0.0002748100000000 ] - [ -0.0006647600000000, 0.0004337900000000, 0.0001654500000000 ] - [ 0.0001436700000000, -0.0079572500000000, -0.0038951300000000 ] - [ 0.0005963400000000, -0.0000292000000000, -0.0008973300000000 ] - [ 0.0291784100000000, -0.0134335900000000, 0.0093529400000000 ] - [ -0.3034873400000000, 0.0232129800000000, 0.0286183600000000 ] - [ 0.0003014000000000, -0.0004295100000000, -0.0006838900000000 ] - [ 0.0013379600000000, 0.0002288900000000, 0.0001668900000000 ] - [ 0.0125612700000000, 0.0053958400000000, 0.0008796200000000 ] - [ -0.0006298700000000, -0.0002283100000000, -0.0001081100000000 ] - [ -0.0042237900000000, -0.0053690900000000, -0.0001998100000000 ] - [ 0.0280401200000000, 0.0219947500000000, -0.0057334500000000 ] - [ -0.0002825800000000, -0.0008065600000000, 0.0010138400000000 ]- atom: 41 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0039239000000000, 0.0068831100000000, 0.0013438100000000 ] - [ -0.0002870200000000, 0.0002952800000000, -0.0001497700000000 ] - [ -0.0398144300000000, 0.0387832100000000, -0.0229753600000000 ] - [ -0.0001979100000000, 0.0004564100000000, 0.0002367200000000 ] - [ 0.0007388700000000, -0.0004170500000000, 0.0011049600000000 ] - [ 0.0055156100000000, -0.0004905800000000, -0.0014915100000000 ] - [ -0.0009713700000000, 0.0003154200000000, 0.0000324900000000 ] - [ -0.0039047400000000, -0.0012863500000000, -0.0013307000000000 ] - [ 0.0126854600000000, -0.0011322800000000, 0.0003496100000000 ] - [ 0.0008781000000000, -0.0004767300000000, -0.0000086400000000 ] - [ -0.0002516900000000, -0.0009109600000000, -0.0010448600000000 ] - [ 0.0006621100000000, -0.0064970200000000, 0.0038641200000000 ] - [ 0.0024822300000000, 0.0001912200000000, -0.0006343600000000 ] - [ 0.0092209600000000, 0.0026565900000000, 0.0033600200000000 ] - [ -0.1348134800000000, 0.0371474700000000, 0.0709908500000000 ] - [ -0.0006403100000000, 0.0001620900000000, -0.0004018300000000 ] - [ 0.0005489800000000, 0.0006472900000000, 0.0023180600000000 ] - [ 0.0045642800000000, 0.0033607500000000, -0.0061003500000000 ] - [ -0.0013813800000000, -0.0024756000000000, -0.0003920500000000 ] - [ -0.0001418600000000, -0.0003226100000000, 0.0000870700000000 ] - [ 0.0011808200000000, 0.0003066700000000, -0.0008267100000000 ] - [ 0.0022409700000000, 0.0003037300000000, 0.0004597700000000 ] - [ -0.0671544000000000, -0.0492955000000000, -0.0355110300000000 ] - [ -0.0008554900000000, -0.0010165000000000, 0.0003822000000000 ] - [ -0.0036998300000000, -0.0001586600000000, -0.0008384700000000 ] - [ -0.0269060900000000, -0.0016621000000000, 0.0071060200000000 ] - [ 0.0063060700000000, 0.0017454500000000, -0.0003861400000000 ] - [ 0.0004891300000000, 0.0004488400000000, 0.0000165300000000 ] - [ 0.0010742300000000, -0.0160452300000000, 0.0148503000000000 ] - [ 0.0006647200000000, -0.0015115300000000, -0.0049626900000000 ] - [ -0.0117747300000000, 0.0044999900000000, -0.0130845400000000 ] - [ -0.0027438000000000, 0.0007398400000000, 0.0051936600000000 ] - [ 0.0127650500000000, 0.0034133400000000, -0.0001809500000000 ] - [ 0.0037034300000000, 0.0004233800000000, -0.0003721500000000 ] - [ -0.0033309800000000, -0.0006692300000000, -0.0007698700000000 ] - [ -0.0034160700000000, -0.0004209200000000, 0.0005579600000000 ] - [ 0.0006691300000000, -0.0004338000000000, -0.0001592600000000 ] - [ -0.0000563000000000, 0.0079620200000000, 0.0038655500000000 ] - [ -0.0006047400000000, 0.0000270200000000, 0.0009095400000000 ] - [ -0.0289597200000000, 0.0132639700000000, -0.0093664500000000 ] - [ 0.2987062400000000, -0.0180408900000000, -0.0208545900000000 ] - [ -0.0004078900000000, 0.0003321100000000, 0.0004236700000000 ] - [ -0.0014405000000000, -0.0001321300000000, 0.0001189300000000 ] - [ -0.0126752600000000, -0.0052238200000000, -0.0006225100000000 ] - [ 0.0007166700000000, 0.0001314500000000, 0.0003879100000000 ] - [ 0.0042559700000000, 0.0052498700000000, 0.0004366500000000 ] - [ -0.0279501100000000, -0.0220355700000000, 0.0053394500000000 ] - [ 0.0003871900000000, 0.0009085400000000, -0.0012710100000000 ]- atom: 41 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0025105000000000, -0.0026828900000000, 0.0017739200000000 ] - [ 0.0005026300000000, 0.0002182500000000, -0.0015932800000000 ] - [ 0.0220773900000000, -0.0727420300000000, 0.0711890700000000 ] - [ 0.0009227400000000, -0.0008470700000000, -0.0070990700000000 ] - [ -0.0001571200000000, 0.0007711600000000, -0.0027197000000000 ] - [ 0.0016588900000000, -0.0039909200000000, 0.0051893200000000 ] - [ -0.0000091100000000, -0.0005026100000000, -0.0030817900000000 ] - [ 0.0011139900000000, -0.0002914800000000, 0.0057815700000000 ] - [ -0.0026828900000000, -0.0025105000000000, 0.0017739200000000 ] - [ 0.0002182500000000, 0.0005026300000000, -0.0015932800000000 ] - [ 0.0007711600000000, -0.0001571200000000, -0.0027197000000000 ] - [ -0.0039909200000000, 0.0016588900000000, 0.0051893200000000 ] - [ -0.0005026100000000, -0.0000091100000000, -0.0030817900000000 ] - [ -0.0002914800000000, 0.0011139900000000, 0.0057815700000000 ] - [ -0.0727420300000000, 0.0220773900000000, 0.0711890700000000 ] - [ -0.0008470700000000, 0.0009227400000000, -0.0070990700000000 ] - [ -0.0004182200000000, -0.0004182200000000, -0.0033714200000000 ] - [ 0.0039364300000000, 0.0039364300000000, 0.0074360400000000 ] - [ 0.0013107800000000, 0.0004141200000000, 0.0032245300000000 ] - [ -0.0007028100000000, -0.0005307200000000, -0.0030619000000000 ] - [ 0.0006585200000000, 0.0006585200000000, -0.0027299500000000 ] - [ -0.0007327300000000, -0.0007327300000000, 0.0026401700000000 ] - [ 0.0342291100000000, 0.0342291100000000, 0.0493529200000000 ] - [ 0.0009602500000000, 0.0009602500000000, -0.0055674600000000 ] - [ 0.0001751000000000, 0.0001751000000000, -0.0100351000000000 ] - [ -0.0074532300000000, -0.0074532300000000, 0.2403544600000000 ] - [ 0.0004141200000000, 0.0013107800000000, 0.0032245300000000 ] - [ -0.0005307200000000, -0.0007028100000000, -0.0030619000000000 ] - [ -0.0126746900000000, -0.0126746900000000, 0.0155770100000000 ] - [ 0.0106288000000000, 0.0106288000000000, 0.0119333000000000 ] - [ 0.0105393700000000, -0.0009923800000000, 0.0091106200000000 ] - [ -0.0134253900000000, 0.0010498400000000, 0.0077076800000000 ] - [ -0.0009923800000000, 0.0105393700000000, 0.0091106200000000 ] - [ 0.0010498400000000, -0.0134253900000000, 0.0077076800000000 ] - [ 0.0006814900000000, 0.0006814900000000, 0.0019295900000000 ] - [ 0.0002929700000000, 0.0002929700000000, 0.0007711500000000 ] - [ -0.0003144100000000, 0.0008299700000000, 0.0030960500000000 ] - [ 0.0007540000000000, 0.0001300600000000, -0.0134236800000000 ] - [ 0.0008299700000000, -0.0003144100000000, 0.0030960500000000 ] - [ 0.0001300600000000, 0.0007540000000000, -0.0134236800000000 ] - [ 0.0245381100000000, 0.0245381100000000, -0.4521218100000000 ] - [ -0.0006502000000000, -0.0006502000000000, 0.0122482600000000 ] - [ -0.0000790900000000, -0.0001910800000000, 0.0048969500000000 ] - [ -0.0008062700000000, -0.0002711300000000, -0.0086003000000000 ] - [ -0.0001910800000000, -0.0000790900000000, 0.0048969500000000 ] - [ -0.0002711300000000, -0.0008062700000000, -0.0086003000000000 ] - [ 0.0056337800000000, 0.0056337800000000, -0.0174979700000000 ] - [ -0.0010516900000000, -0.0010516900000000, 0.0043008200000000 ]- atom: 41 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0024269900000000, 0.0027010600000000, -0.0016647800000000 ] - [ -0.0005697200000000, -0.0001651100000000, 0.0017002700000000 ] - [ -0.0227530300000000, 0.0750340500000000, -0.0716278500000000 ] - [ -0.0008553600000000, 0.0007981100000000, 0.0072262700000000 ] - [ 0.0001114200000000, -0.0008433700000000, 0.0026176800000000 ] - [ -0.0016914100000000, 0.0039117100000000, -0.0052585700000000 ] - [ 0.0000572400000000, 0.0005640700000000, 0.0029857200000000 ] - [ -0.0010662800000000, 0.0003472300000000, -0.0058567200000000 ] - [ 0.0027010600000000, 0.0024269900000000, -0.0016647800000000 ] - [ -0.0001651100000000, -0.0005697200000000, 0.0017002700000000 ] - [ -0.0008433700000000, 0.0001114200000000, 0.0026176800000000 ] - [ 0.0039117100000000, -0.0016914100000000, -0.0052585700000000 ] - [ 0.0005640700000000, 0.0000572400000000, 0.0029857200000000 ] - [ 0.0003472300000000, -0.0010662800000000, -0.0058567200000000 ] - [ 0.0750340500000000, -0.0227530300000000, -0.0716278500000000 ] - [ 0.0007981100000000, -0.0008553600000000, 0.0072262700000000 ] - [ 0.0005224300000000, 0.0005224300000000, 0.0032787500000000 ] - [ -0.0038151500000000, -0.0038151500000000, -0.0074902800000000 ] - [ -0.0012085900000000, -0.0005159100000000, -0.0031406600000000 ] - [ 0.0008001700000000, 0.0004306400000000, 0.0031543100000000 ] - [ -0.0006644700000000, -0.0006644700000000, 0.0024839300000000 ] - [ 0.0007358800000000, 0.0007358800000000, -0.0028685900000000 ] - [ -0.0351290700000000, -0.0351290700000000, -0.0491389800000000 ] - [ -0.0009468500000000, -0.0009468500000000, 0.0058512600000000 ] - [ -0.0002749900000000, -0.0002749900000000, 0.0100695700000000 ] - [ 0.0068523300000000, 0.0068523300000000, -0.2260513800000000 ] - [ -0.0005159100000000, -0.0012085900000000, -0.0031406600000000 ] - [ 0.0004306400000000, 0.0008001700000000, 0.0031543100000000 ] - [ 0.0128181900000000, 0.0128181900000000, -0.0153922900000000 ] - [ -0.0106299100000000, -0.0106299100000000, -0.0116159800000000 ] - [ -0.0106983400000000, 0.0010261700000000, -0.0093496900000000 ] - [ 0.0133381800000000, -0.0010133200000000, -0.0079160800000000 ] - [ 0.0010261700000000, -0.0106983400000000, -0.0093496900000000 ] - [ -0.0010133200000000, 0.0133381800000000, -0.0079160800000000 ] - [ -0.0006342300000000, -0.0006342300000000, -0.0016507800000000 ] - [ -0.0002536200000000, -0.0002536200000000, -0.0005224900000000 ] - [ 0.0003103800000000, -0.0008220600000000, -0.0030905900000000 ] - [ -0.0007300800000000, -0.0001845300000000, 0.0133856100000000 ] - [ -0.0008220600000000, 0.0003103800000000, -0.0030905900000000 ] - [ -0.0001845300000000, -0.0007300800000000, 0.0133856100000000 ] - [ -0.0248842000000000, -0.0248842000000000, 0.4383194000000000 ] - [ 0.0004981600000000, 0.0004981600000000, -0.0126149300000000 ] - [ -0.0000278100000000, 0.0002970100000000, -0.0046138200000000 ] - [ 0.0006904000000000, 0.0003641700000000, 0.0088523000000000 ] - [ 0.0002970100000000, -0.0000278100000000, -0.0046138200000000 ] - [ 0.0003641700000000, 0.0006904000000000, 0.0088523000000000 ] - [ -0.0054492700000000, -0.0054492700000000, 0.0171211100000000 ] - [ 0.0011907200000000, 0.0011907200000000, -0.0045851300000000 ]