# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/85043016-9e96-4f70-bf8d-a17bda65da0b/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 Bi(BO2)3 / C2 (5) / materials id 23349](https://mdr.nims.go.jp/datasets/be10a876-a295-4b8e-ad4f-d52a44f33992) ## 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: "C2" number: 5 Hall_symbol: "C 2y"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 3.502637760000000, -2.613686430000000, -0.027741330000000 ] # a - [ 3.502637760000000, 2.613686430000000, -0.027741330000000 ] # b - [ -1.645032290000000, 0.000000000000000, 6.353873950000000 ] # c points: - symbol: B # 1 coordinates: [ 0.288830740000000, 0.711169260000000, 0.500000000000000 ] mass: 10.811000 - symbol: B # 2 coordinates: [ 0.197652630000000, 0.300598710000000, 0.695196400000000 ] mass: 10.811000 - symbol: B # 3 coordinates: [ 0.699401290000000, 0.802347370000000, 0.304803600000000 ] mass: 10.811000 - symbol: O # 4 coordinates: [ 0.095630600000000, 0.476702000000000, 0.878988880000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.601147080000000, 0.701781480000000, 0.454694770000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.298218520000000, 0.398852920000000, 0.545305230000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.210437370000000, 0.972008410000000, 0.683196300000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.027991590000000, 0.789562630000000, 0.316803700000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.523298000000000, 0.904369400000000, 0.121011120000000 ] mass: 15.999400 - symbol: Bi # 10 coordinates: [ 0.016612120000000, 0.983387880000000, 0.000000000000000 ] mass: 208.980400 reciprocal_lattice: # without 2pi - [ 0.143042875156882, -0.191300683303467, 0.037034122857837 ] # a* - [ 0.143042875156882, 0.191300683303467, 0.037034122857837 ] # b* - [ 0.001249064628950, 0.000000000000000, 0.157707685033147 ] # c*unit_cell: lattice: - [ 7.005275520000000, 0.000000000000000, -0.055482660000000 ] # a - [ 0.000000000000000, 5.227372860000000, 0.000000000000000 ] # b - [ -1.645032290000000, 0.000000000000000, 6.353873950000000 ] # c points: - symbol: B # 1 coordinates: [ 0.500000000000000, 0.211169260000000, 0.500000000000000 ] mass: 10.811000 reduced_to: 1 - symbol: B # 2 coordinates: [ 0.249125670000000, 0.051473040000000, 0.695196400000000 ] mass: 10.811000 reduced_to: 2 - symbol: B # 3 coordinates: [ 0.750874330000000, 0.051473040000000, 0.304803600000000 ] mass: 10.811000 reduced_to: 3 - symbol: B # 4 coordinates: [ 0.000000000000000, 0.711169260000000, 0.500000000000000 ] mass: 10.811000 reduced_to: 1 - symbol: B # 5 coordinates: [ 0.749125670000000, 0.551473040000000, 0.695196400000000 ] mass: 10.811000 reduced_to: 2 - symbol: B # 6 coordinates: [ 0.250874330000000, 0.551473040000000, 0.304803600000000 ] mass: 10.811000 reduced_to: 3 - symbol: O # 7 coordinates: [ 0.286166300000000, 0.190535700000000, 0.878988880000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.651464280000000, 0.050317200000000, 0.454694770000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.348535720000000, 0.050317200000000, 0.545305230000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.591222890000000, 0.380785520000000, 0.683196300000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.408777110000000, 0.380785520000000, 0.316803700000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.713833700000000, 0.190535700000000, 0.121011120000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.786166300000000, 0.690535700000000, 0.878988880000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 14 coordinates: [ 0.151464280000000, 0.550317200000000, 0.454694770000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 15 coordinates: [ 0.848535720000000, 0.550317200000000, 0.545305230000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 16 coordinates: [ 0.091222890000000, 0.880785520000000, 0.683196300000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 17 coordinates: [ 0.908777110000000, 0.880785520000000, 0.316803700000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 18 coordinates: [ 0.213833700000000, 0.690535700000000, 0.121011120000000 ] mass: 15.999400 reduced_to: 12 - symbol: Bi # 19 coordinates: [ 0.500000000000000, 0.483387880000000, 0.000000000000000 ] mass: 208.980400 reduced_to: 19 - symbol: Bi # 20 coordinates: [ 0.000000000000000, 0.983387880000000, 0.000000000000000 ] mass: 208.980400 reduced_to: 19supercell: lattice: - [ 7.005275520000000, 0.000000000000000, -0.055482660000000 ] # a - [ 0.000000000000000, 10.454745720000000, 0.000000000000000 ] # b - [ -3.290064580000000, 0.000000000000000, 12.707747899999999 ] # c points: - symbol: B # 1 coordinates: [ 0.500000000000000, 0.105584630000000, 0.250000000000000 ] mass: 10.811000 reduced_to: 1 - symbol: B # 2 coordinates: [ 0.500000000000000, 0.605584630000000, 0.250000000000000 ] mass: 10.811000 reduced_to: 1 - symbol: B # 3 coordinates: [ 0.500000000000000, 0.105584630000000, 0.750000000000000 ] mass: 10.811000 reduced_to: 1 - symbol: B # 4 coordinates: [ 0.500000000000000, 0.605584630000000, 0.750000000000000 ] mass: 10.811000 reduced_to: 1 - symbol: B # 5 coordinates: [ 0.249125670000000, 0.025736520000000, 0.347598200000000 ] mass: 10.811000 reduced_to: 5 - symbol: B # 6 coordinates: [ 0.249125670000000, 0.525736520000000, 0.347598200000000 ] mass: 10.811000 reduced_to: 5 - symbol: B # 7 coordinates: [ 0.249125670000000, 0.025736520000000, 0.847598200000000 ] mass: 10.811000 reduced_to: 5 - symbol: B # 8 coordinates: [ 0.249125670000000, 0.525736520000000, 0.847598200000000 ] mass: 10.811000 reduced_to: 5 - symbol: B # 9 coordinates: [ 0.750874330000000, 0.025736520000000, 0.152401800000000 ] mass: 10.811000 reduced_to: 9 - symbol: B # 10 coordinates: [ 0.750874330000000, 0.525736520000000, 0.152401800000000 ] mass: 10.811000 reduced_to: 9 - symbol: B # 11 coordinates: [ 0.750874330000000, 0.025736520000000, 0.652401800000000 ] mass: 10.811000 reduced_to: 9 - symbol: B # 12 coordinates: [ 0.750874330000000, 0.525736520000000, 0.652401800000000 ] mass: 10.811000 reduced_to: 9 - symbol: B # 13 coordinates: [ 0.000000000000000, 0.355584630000000, 0.250000000000000 ] mass: 10.811000 reduced_to: 1 - symbol: B # 14 coordinates: [ 0.000000000000000, 0.855584630000000, 0.250000000000000 ] mass: 10.811000 reduced_to: 1 - symbol: B # 15 coordinates: [ 0.000000000000000, 0.355584630000000, 0.750000000000000 ] mass: 10.811000 reduced_to: 1 - symbol: B # 16 coordinates: [ 0.000000000000000, 0.855584630000000, 0.750000000000000 ] mass: 10.811000 reduced_to: 1 - symbol: B # 17 coordinates: [ 0.749125670000000, 0.275736520000000, 0.347598200000000 ] mass: 10.811000 reduced_to: 5 - symbol: B # 18 coordinates: [ 0.749125670000000, 0.775736520000000, 0.347598200000000 ] mass: 10.811000 reduced_to: 5 - symbol: B # 19 coordinates: [ 0.749125670000000, 0.275736520000000, 0.847598200000000 ] mass: 10.811000 reduced_to: 5 - symbol: B # 20 coordinates: [ 0.749125670000000, 0.775736520000000, 0.847598200000000 ] mass: 10.811000 reduced_to: 5 - symbol: B # 21 coordinates: [ 0.250874330000000, 0.275736520000000, 0.152401800000000 ] mass: 10.811000 reduced_to: 9 - symbol: B # 22 coordinates: [ 0.250874330000000, 0.775736520000000, 0.152401800000000 ] mass: 10.811000 reduced_to: 9 - symbol: B # 23 coordinates: [ 0.250874330000000, 0.275736520000000, 0.652401800000000 ] mass: 10.811000 reduced_to: 9 - symbol: B # 24 coordinates: [ 0.250874330000000, 0.775736520000000, 0.652401800000000 ] mass: 10.811000 reduced_to: 9 - symbol: O # 25 coordinates: [ 0.286166300000000, 0.095267850000000, 0.439494440000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.286166300000000, 0.595267850000000, 0.439494440000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.286166300000000, 0.095267850000000, 0.939494440000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 28 coordinates: [ 0.286166300000000, 0.595267850000000, 0.939494440000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 29 coordinates: [ 0.651464280000000, 0.025158600000000, 0.227347385000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.651464280000000, 0.525158600000000, 0.227347385000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 31 coordinates: [ 0.651464280000000, 0.025158600000000, 0.727347385000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 32 coordinates: [ 0.651464280000000, 0.525158600000000, 0.727347385000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 33 coordinates: [ 0.348535720000000, 0.025158600000000, 0.272652615000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.348535720000000, 0.525158600000000, 0.272652615000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.348535720000000, 0.025158600000000, 0.772652615000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.348535720000000, 0.525158600000000, 0.772652615000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.591222890000000, 0.190392760000000, 0.341598150000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.591222890000000, 0.690392760000000, 0.341598150000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.591222890000000, 0.190392760000000, 0.841598150000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.591222890000000, 0.690392760000000, 0.841598150000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.408777110000000, 0.190392760000000, 0.158401850000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.408777110000000, 0.690392760000000, 0.158401850000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.408777110000000, 0.190392760000000, 0.658401850000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.408777110000000, 0.690392760000000, 0.658401850000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.713833700000000, 0.095267850000000, 0.060505560000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.713833700000000, 0.595267850000000, 0.060505560000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.713833700000000, 0.095267850000000, 0.560505560000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.713833700000000, 0.595267850000000, 0.560505560000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.786166300000000, 0.345267850000000, 0.439494440000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 50 coordinates: [ 0.786166300000000, 0.845267850000000, 0.439494440000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 51 coordinates: [ 0.786166300000000, 0.345267850000000, 0.939494440000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 52 coordinates: [ 0.786166300000000, 0.845267850000000, 0.939494440000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 53 coordinates: [ 0.151464280000000, 0.275158600000000, 0.227347385000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 54 coordinates: [ 0.151464280000000, 0.775158600000000, 0.227347385000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 55 coordinates: [ 0.151464280000000, 0.275158600000000, 0.727347385000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 56 coordinates: [ 0.151464280000000, 0.775158600000000, 0.727347385000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 57 coordinates: [ 0.848535720000000, 0.275158600000000, 0.272652615000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 58 coordinates: [ 0.848535720000000, 0.775158600000000, 0.272652615000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 59 coordinates: [ 0.848535720000000, 0.275158600000000, 0.772652615000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 60 coordinates: [ 0.848535720000000, 0.775158600000000, 0.772652615000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 61 coordinates: [ 0.091222890000000, 0.440392760000000, 0.341598150000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 62 coordinates: [ 0.091222890000000, 0.940392760000000, 0.341598150000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 63 coordinates: [ 0.091222890000000, 0.440392760000000, 0.841598150000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 64 coordinates: [ 0.091222890000000, 0.940392760000000, 0.841598150000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 65 coordinates: [ 0.908777110000000, 0.440392760000000, 0.158401850000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 66 coordinates: [ 0.908777110000000, 0.940392760000000, 0.158401850000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 67 coordinates: [ 0.908777110000000, 0.440392760000000, 0.658401850000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 68 coordinates: [ 0.908777110000000, 0.940392760000000, 0.658401850000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 69 coordinates: [ 0.213833700000000, 0.345267850000000, 0.060505560000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 70 coordinates: [ 0.213833700000000, 0.845267850000000, 0.060505560000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 71 coordinates: [ 0.213833700000000, 0.345267850000000, 0.560505560000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 72 coordinates: [ 0.213833700000000, 0.845267850000000, 0.560505560000000 ] mass: 15.999400 reduced_to: 45 - symbol: Bi # 73 coordinates: [ 0.500000000000000, 0.241693940000000, 0.000000000000000 ] mass: 208.980400 reduced_to: 73 - symbol: Bi # 74 coordinates: [ 0.500000000000000, 0.741693940000000, 0.000000000000000 ] mass: 208.980400 reduced_to: 73 - symbol: Bi # 75 coordinates: [ 0.500000000000000, 0.241693940000000, 0.500000000000000 ] mass: 208.980400 reduced_to: 73 - symbol: Bi # 76 coordinates: [ 0.500000000000000, 0.741693940000000, 0.500000000000000 ] mass: 208.980400 reduced_to: 73 - symbol: Bi # 77 coordinates: [ 0.000000000000000, 0.491693940000000, 0.000000000000000 ] mass: 208.980400 reduced_to: 73 - symbol: Bi # 78 coordinates: [ 0.000000000000000, 0.991693940000000, 0.000000000000000 ] mass: 208.980400 reduced_to: 73 - symbol: Bi # 79 coordinates: [ 0.000000000000000, 0.491693940000000, 0.500000000000000 ] mass: 208.980400 reduced_to: 73 - symbol: Bi # 80 coordinates: [ 0.000000000000000, 0.991693940000000, 0.500000000000000 ] mass: 208.980400 reduced_to: 73born_effective_charge:- # 1 (B) - [ 2.746795870000000, -0.000000000000000, -0.019036260000000 ] - [ 0.000000000000000, 2.567754110000000, -0.000000000000000 ] - [ -0.155946180000000, 0.000000000000000, 3.142349090000000 ]- # 2 (B) - [ 2.163820110000000, 0.797843130000000, -0.380873900000000 ] - [ 0.659719820000000, 1.705538880000000, 0.559650600000000 ] - [ -0.851639790000000, 0.549218320000000, 2.587115970000000 ]- # 3 (B) - [ 2.163820110000000, -0.797843130000000, -0.380873900000000 ] - [ -0.659719820000000, 1.705538880000000, -0.559650600000000 ] - [ -0.851639790000000, -0.549218320000000, 2.587115970000000 ]- # 4 (O) - [ -1.993065210000000, -1.176585850000000, -0.176457600000000 ] - [ -0.845433960000000, -1.885456800000000, -0.723946350000000 ] - [ 0.072764880000000, -0.817185310000000, -1.869348700000000 ]- # 5 (O) - [ -2.134301910000000, 0.557043910000000, 0.771074040000000 ] - [ 0.560159680000000, -1.228425810000000, -0.144427680000000 ] - [ 0.992566400000000, -0.207905590000000, -1.826805950000000 ]- # 6 (O) - [ -2.134301910000000, -0.557043910000000, 0.771074040000000 ] - [ -0.560159680000000, -1.228425810000000, 0.144427680000000 ] - [ 0.992566400000000, 0.207905590000000, -1.826805950000000 ]- # 7 (O) - [ -1.947315240000000, -0.695740590000000, 0.218261110000000 ] - [ -0.754912990000000, -1.683154050000000, -0.572524340000000 ] - [ 0.180630840000000, -0.837275590000000, -2.348915450000000 ]- # 8 (O) - [ -1.947315240000000, 0.695740590000000, 0.218261110000000 ] - [ 0.754912990000000, -1.683154050000000, 0.572524340000000 ] - [ 0.180630840000000, 0.837275590000000, -2.348915450000000 ]- # 9 (O) - [ -1.993065210000000, 1.176585850000000, -0.176457600000000 ] - [ 0.845433960000000, -1.885456800000000, 0.723946350000000 ] - [ 0.072764880000000, 0.817185310000000, -1.869348700000000 ]- # 10 (Bi) - [ 5.074928630000000, -0.000000000000000, -0.844971020000000 ] - [ 0.000000000000000, 3.615241450000000, -0.000000000000000 ] - [ -0.632698450000000, 0.000000000000000, 3.773559170000000 ]dielectric_constant: - [ 3.726283460000000, 0.000000000000000, -0.329946670000000 ] - [ 0.000000000000000, 3.215518350000000, 0.000000000000000 ] - [ -0.329949240000000, 0.000000000000000, 3.514365760000000 ]displacements:- atom: 1 displacement: [ 0.0099996863728297, 0.0000000000000000, -0.0000791987692056 ] forces: - [ -0.3531982100000000, 0.0062387200000000, 0.0373978600000000 ] - [ -0.0008581300000000, 0.0008000900000000, 0.0003172600000000 ] - [ 0.0008008500000000, 0.0008118200000000, 0.0001795400000000 ] - [ -0.0002943300000000, 0.0008035400000000, -0.0005676300000000 ] - [ 0.0471598600000000, 0.0087256900000000, -0.0336497100000000 ] - [ -0.0002546300000000, 0.0008271800000000, 0.0000268500000000 ] - [ -0.0002829700000000, 0.0008806300000000, -0.0002134300000000 ] - [ -0.0003588000000000, 0.0003378500000000, -0.0001101300000000 ] - [ 0.0485493000000000, -0.0077915900000000, -0.0344422100000000 ] - [ 0.0006104500000000, 0.0005402400000000, -0.0004738400000000 ] - [ 0.0005874400000000, 0.0004932000000000, -0.0007138300000000 ] - [ 0.0005161700000000, 0.0010206800000000, -0.0006048600000000 ] - [ 0.0099590900000000, 0.0008303500000000, -0.0031867800000000 ] - [ 0.0100598000000000, 0.0007927600000000, 0.0095417700000000 ] - [ -0.0000219700000000, 0.0008071500000000, 0.0001569800000000 ] - [ -0.0000303200000000, 0.0008070300000000, -0.0009048200000000 ] - [ 0.0068401200000000, 0.0132573100000000, 0.0151579900000000 ] - [ -0.0022715600000000, -0.0025489300000000, 0.0041012400000000 ] - [ -0.0006836800000000, 0.0008452500000000, 0.0003768900000000 ] - [ -0.0003177400000000, 0.0002333900000000, -0.0004805500000000 ] - [ 0.0079028800000000, -0.0117686300000000, 0.0144602800000000 ] - [ -0.0013818900000000, 0.0039023600000000, 0.0035828900000000 ] - [ 0.0001909800000000, 0.0005220300000000, -0.0001214400000000 ] - [ 0.0005560200000000, 0.0011266000000000, -0.0009717200000000 ] - [ -0.0049437100000000, 0.0087555600000000, 0.0182452600000000 ] - [ 0.0003915500000000, -0.0011591500000000, -0.0006780200000000 ] - [ 0.0005550300000000, -0.0016655400000000, -0.0006512800000000 ] - [ 0.0011821100000000, 0.0001441700000000, -0.0002639300000000 ] - [ 0.1036579200000000, -0.0506741900000000, -0.0166673500000000 ] - [ 0.0000483900000000, -0.0000964000000000, 0.0009274300000000 ] - [ -0.0003855200000000, 0.0001303500000000, 0.0009087800000000 ] - [ -0.0002792800000000, 0.0000982100000000, 0.0008690900000000 ] - [ 0.0979810400000000, 0.0459357200000000, -0.0161316800000000 ] - [ 0.0005984100000000, 0.0003637100000000, -0.0006013200000000 ] - [ 0.0001664900000000, 0.0001273600000000, -0.0006192300000000 ] - [ 0.0002760000000000, 0.0001682300000000, -0.0006591900000000 ] - [ 0.0496612600000000, 0.0090666800000000, -0.0025035100000000 ] - [ 0.0003440900000000, -0.0006646100000000, -0.0006273400000000 ] - [ 0.0001148100000000, -0.0019706900000000, -0.0014246800000000 ] - [ -0.0007669100000000, -0.0002177500000000, 0.0003494100000000 ] - [ 0.0512540200000000, -0.0104013700000000, -0.0020429300000000 ] - [ 0.0019385700000000, -0.0004976600000000, -0.0002548900000000 ] - [ 0.0017084800000000, 0.0007902100000000, -0.0010460400000000 ] - [ 0.0008326100000000, -0.0009452300000000, 0.0007149600000000 ] - [ -0.0064250800000000, -0.0100584500000000, 0.0196690700000000 ] - [ -0.0010525400000000, -0.0000954400000000, 0.0006154600000000 ] - [ -0.0008807000000000, 0.0003936700000000, 0.0006477500000000 ] - [ -0.0002606700000000, -0.0013941000000000, 0.0010174700000000 ] - [ -0.0002165300000000, -0.0021088700000000, -0.0043652400000000 ] - [ 0.0002111600000000, -0.0010401200000000, -0.0032095800000000 ] - [ 0.0015441600000000, -0.0006664700000000, -0.0006986600000000 ] - [ 0.0004514100000000, -0.0001112900000000, 0.0000956400000000 ] - [ -0.0063079500000000, 0.0054241800000000, 0.0007134500000000 ] - [ -0.0028688300000000, -0.0019473800000000, -0.0018233300000000 ] - [ -0.0001451900000000, 0.0000474700000000, 0.0005849300000000 ] - [ -0.0006109000000000, 0.0001760600000000, 0.0013228800000000 ] - [ -0.0057216500000000, -0.0052139100000000, -0.0008576500000000 ] - [ -0.0023050700000000, 0.0022215800000000, -0.0033640700000000 ] - [ 0.0004087400000000, 0.0002155400000000, -0.0009428200000000 ] - [ -0.0000585100000000, 0.0000880200000000, -0.0002032100000000 ] - [ -0.0026606400000000, -0.0009567100000000, 0.0001186600000000 ] - [ -0.0191814300000000, -0.0075375200000000, 0.0006191600000000 ] - [ -0.0006531400000000, -0.0003158500000000, -0.0001801500000000 ] - [ -0.0011599900000000, -0.0002100400000000, 0.0008416800000000 ] - [ -0.0010541400000000, -0.0002302400000000, 0.0005032900000000 ] - [ -0.0175108800000000, 0.0063928000000000, 0.0009525600000000 ] - [ 0.0009451600000000, -0.0008481100000000, 0.0001867900000000 ] - [ 0.0004450800000000, -0.0009618900000000, 0.0012070400000000 ] - [ -0.0017297700000000, 0.0009471900000000, -0.0031265400000000 ] - [ -0.0012287800000000, -0.0002203500000000, -0.0019149900000000 ] - [ 0.0000998500000000, -0.0005916100000000, 0.0005862900000000 ] - [ -0.0009865200000000, -0.0011429500000000, 0.0013739100000000 ] - [ -0.0126997200000000, 0.0080982500000000, 0.0028321000000000 ] - [ -0.0011608100000000, -0.0026186000000000, -0.0013007200000000 ] - [ -0.0125811700000000, -0.0080667700000000, 0.0028064500000000 ] - [ -0.0011618000000000, 0.0025901900000000, -0.0012899500000000 ] - [ 0.0010415200000000, -0.0013866200000000, 0.0003981900000000 ] - [ 0.0081888500000000, -0.0007114200000000, -0.0004825600000000 ] - [ 0.0010200300000000, 0.0013569300000000, 0.0004098200000000 ] - [ 0.0081523500000000, 0.0007005000000000, -0.0004452400000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, -0.3029937900000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0073977500000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0018318600000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0028219600000000, 0.0000000000000000 ] - [ 0.0195443800000000, -0.0022120300000000, -0.0254823000000000 ] - [ 0.0002169700000000, 0.0039812300000000, 0.0016070600000000 ] - [ -0.0015293400000000, -0.0011815800000000, -0.0003460900000000 ] - [ 0.0001819400000000, 0.0021621400000000, 0.0009136700000000 ] - [ -0.0195443800000000, -0.0022120300000000, 0.0254823000000000 ] - [ -0.0002169700000000, 0.0039812300000000, -0.0016070600000000 ] - [ 0.0015293400000000, -0.0011815800000000, 0.0003460900000000 ] - [ -0.0001819400000000, 0.0021621400000000, -0.0009136700000000 ] - [ 0.0000000000000000, 0.0073396700000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0073318600000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0010507100000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0010530500000000, 0.0000000000000000 ] - [ 0.0208237600000000, 0.0229134300000000, 0.0102275300000000 ] - [ 0.0007938000000000, 0.0064393800000000, -0.0030073600000000 ] - [ 0.0000702700000000, 0.0002097500000000, -0.0004066700000000 ] - [ -0.0004247200000000, 0.0017641200000000, 0.0014868000000000 ] - [ -0.0208237600000000, 0.0229134300000000, -0.0102275300000000 ] - [ -0.0007938000000000, 0.0064393800000000, 0.0030073600000000 ] - [ -0.0000702700000000, 0.0002097500000000, 0.0004066700000000 ] - [ 0.0004247200000000, 0.0017641200000000, -0.0014868000000000 ] - [ -0.0007010900000000, 0.0116162800000000, 0.0147396200000000 ] - [ -0.0007260900000000, -0.0036103900000000, -0.0016825400000000 ] - [ 0.0020940100000000, 0.0031052300000000, 0.0015500900000000 ] - [ -0.0004473100000000, -0.0030373300000000, -0.0015987400000000 ] - [ -0.0477620100000000, 0.0813490400000000, 0.0123963800000000 ] - [ 0.0004278300000000, -0.0029995000000000, 0.0005492600000000 ] - [ -0.0009891600000000, 0.0013868900000000, 0.0009287000000000 ] - [ 0.0002497500000000, -0.0007745400000000, 0.0006493600000000 ] - [ 0.0477620100000000, 0.0813490400000000, -0.0123963800000000 ] - [ -0.0004278300000000, -0.0029995000000000, -0.0005492600000000 ] - [ 0.0009891600000000, 0.0013868900000000, -0.0009287000000000 ] - [ -0.0002497500000000, -0.0007745400000000, -0.0006493600000000 ] - [ 0.0115910700000000, 0.0536569200000000, 0.0187502000000000 ] - [ -0.0023767400000000, -0.0042007000000000, 0.0001232000000000 ] - [ -0.0020580600000000, 0.0016992700000000, 0.0020107000000000 ] - [ -0.0008752700000000, -0.0019611000000000, -0.0011895400000000 ] - [ -0.0115910700000000, 0.0536569200000000, -0.0187502000000000 ] - [ 0.0023767400000000, -0.0042007000000000, -0.0001232000000000 ] - [ 0.0020580600000000, 0.0016992700000000, -0.0020107000000000 ] - [ 0.0008752700000000, -0.0019611000000000, 0.0011895400000000 ] - [ 0.0007010900000000, 0.0116162800000000, -0.0147396200000000 ] - [ 0.0007260900000000, -0.0036103900000000, 0.0016825400000000 ] - [ -0.0020940100000000, 0.0031052300000000, -0.0015500900000000 ] - [ 0.0004473100000000, -0.0030373300000000, 0.0015987400000000 ] - [ -0.0021879300000000, -0.0105187700000000, -0.0084337100000000 ] - [ 0.0005556600000000, -0.0021908500000000, 0.0027752800000000 ] - [ -0.0006808400000000, -0.0009195100000000, -0.0001417300000000 ] - [ 0.0004681300000000, -0.0014729500000000, -0.0022013900000000 ] - [ 0.0086614200000000, -0.0016827800000000, -0.0027103500000000 ] - [ 0.0007963600000000, -0.0032025700000000, -0.0005076500000000 ] - [ 0.0000981900000000, 0.0001824700000000, 0.0003823700000000 ] - [ -0.0004623700000000, -0.0002206500000000, 0.0011427700000000 ] - [ -0.0086614200000000, -0.0016827800000000, 0.0027103500000000 ] - [ -0.0007963600000000, -0.0032025700000000, 0.0005076500000000 ] - [ -0.0000981900000000, 0.0001824700000000, -0.0003823700000000 ] - [ 0.0004623700000000, -0.0002206500000000, -0.0011427700000000 ] - [ -0.0021042300000000, -0.0040735600000000, -0.0020106400000000 ] - [ -0.0079712800000000, -0.0056065000000000, 0.0076858600000000 ] - [ -0.0016299100000000, -0.0016090200000000, -0.0001544500000000 ] - [ 0.0006490100000000, 0.0001056100000000, -0.0009822100000000 ] - [ 0.0021042300000000, -0.0040735600000000, 0.0020106400000000 ] - [ 0.0079712800000000, -0.0056065000000000, -0.0076858600000000 ] - [ 0.0016299100000000, -0.0016090200000000, 0.0001544500000000 ] - [ -0.0006490100000000, 0.0001056100000000, 0.0009822100000000 ] - [ 0.0021879300000000, -0.0105187700000000, 0.0084337100000000 ] - [ -0.0005556600000000, -0.0021908500000000, -0.0027752800000000 ] - [ 0.0006808400000000, -0.0009195100000000, 0.0001417300000000 ] - [ -0.0004681300000000, -0.0014729500000000, 0.0022013900000000 ] - [ 0.0161690700000000, -0.0060072200000000, -0.0147279900000000 ] - [ -0.0014641900000000, 0.0051738800000000, 0.0034596600000000 ] - [ -0.0161690700000000, -0.0060072200000000, 0.0147279900000000 ] - [ 0.0014641900000000, 0.0051738800000000, -0.0034596600000000 ] - [ -0.0020452300000000, 0.0047673400000000, -0.0018281900000000 ] - [ -0.0035913800000000, -0.0041161100000000, 0.0085380600000000 ] - [ 0.0020452300000000, 0.0047673400000000, 0.0018281900000000 ] - [ 0.0035913800000000, -0.0041161100000000, -0.0085380600000000 ]- atom: 1 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, 0.3038948600000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0057935700000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0034576600000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0012158500000000, 0.0000000000000000 ] - [ -0.0205949500000000, 0.0034595900000000, 0.0260180800000000 ] - [ -0.0010990300000000, -0.0026145500000000, -0.0010936100000000 ] - [ 0.0006587700000000, 0.0025509400000000, 0.0008422400000000 ] - [ -0.0010555400000000, -0.0008059600000000, -0.0004218400000000 ] - [ 0.0205949500000000, 0.0034595900000000, -0.0260180800000000 ] - [ 0.0010990300000000, -0.0026145500000000, 0.0010936100000000 ] - [ -0.0006587700000000, 0.0025509400000000, -0.0008422400000000 ] - [ 0.0010555400000000, -0.0008059600000000, 0.0004218400000000 ] - [ 0.0000000000000000, -0.0056875600000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0056959100000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0005605300000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0005623600000000, 0.0000000000000000 ] - [ -0.0216151900000000, -0.0214115500000000, -0.0094061600000000 ] - [ -0.0016553500000000, -0.0051008700000000, 0.0035332100000000 ] - [ -0.0009475000000000, 0.0011554100000000, 0.0009055900000000 ] - [ -0.0004474400000000, -0.0004013500000000, -0.0009922700000000 ] - [ 0.0216151900000000, -0.0214115500000000, 0.0094061600000000 ] - [ 0.0016553500000000, -0.0051008700000000, -0.0035332100000000 ] - [ 0.0009475000000000, 0.0011554100000000, -0.0009055900000000 ] - [ 0.0004474400000000, -0.0004013500000000, 0.0009922700000000 ] - [ 0.0021607900000000, -0.0128961500000000, -0.0160919600000000 ] - [ 0.0021741000000000, 0.0023546700000000, 0.0003832500000000 ] - [ -0.0006600200000000, -0.0043736400000000, -0.0028382300000000 ] - [ 0.0018904800000000, 0.0017884700000000, 0.0003204400000000 ] - [ 0.0504200400000000, -0.0827302700000000, -0.0118279200000000 ] - [ -0.0009909900000000, 0.0032599400000000, 0.0009855200000000 ] - [ 0.0004384000000000, -0.0011285700000000, 0.0005972500000000 ] - [ -0.0008043700000000, 0.0010420100000000, 0.0008777900000000 ] - [ -0.0504200400000000, -0.0827302700000000, 0.0118279200000000 ] - [ 0.0009909900000000, 0.0032599400000000, -0.0009855200000000 ] - [ -0.0004384000000000, -0.0011285700000000, -0.0005972500000000 ] - [ 0.0008043700000000, 0.0010420100000000, -0.0008777900000000 ] - [ -0.0123630500000000, -0.0529043900000000, -0.0166086400000000 ] - [ 0.0007769000000000, 0.0030412300000000, -0.0005037000000000 ] - [ 0.0004662500000000, -0.0028790600000000, -0.0023911500000000 ] - [ -0.0007270600000000, 0.0007971800000000, 0.0008253100000000 ] - [ 0.0123630500000000, -0.0529043900000000, 0.0166086400000000 ] - [ -0.0007769000000000, 0.0030412300000000, 0.0005037000000000 ] - [ -0.0004662500000000, -0.0028790600000000, 0.0023911500000000 ] - [ 0.0007270600000000, 0.0007971800000000, -0.0008253100000000 ] - [ -0.0021607900000000, -0.0128961500000000, 0.0160919600000000 ] - [ -0.0021741000000000, 0.0023546700000000, -0.0003832500000000 ] - [ 0.0006600200000000, -0.0043736400000000, 0.0028382300000000 ] - [ -0.0018904800000000, 0.0017884700000000, -0.0003204400000000 ] - [ 0.0037093600000000, 0.0093461100000000, 0.0071823000000000 ] - [ 0.0008695000000000, 0.0009296200000000, -0.0040844800000000 ] - [ 0.0021281000000000, -0.0003356600000000, -0.0011432000000000 ] - [ 0.0009674000000000, 0.0002116500000000, 0.0009179100000000 ] - [ -0.0091927000000000, 0.0019212700000000, 0.0042569600000000 ] - [ -0.0013416000000000, 0.0034683900000000, 0.0020429100000000 ] - [ -0.0006538200000000, 0.0000814200000000, 0.0011457600000000 ] - [ -0.0000898900000000, 0.0004838400000000, 0.0003835600000000 ] - [ 0.0091927000000000, 0.0019212700000000, -0.0042569600000000 ] - [ 0.0013416000000000, 0.0034683900000000, -0.0020429100000000 ] - [ 0.0006538200000000, 0.0000814200000000, -0.0011457600000000 ] - [ 0.0000898900000000, 0.0004838400000000, -0.0003835600000000 ] - [ 0.0005089500000000, 0.0028970800000000, 0.0016278600000000 ] - [ 0.0063052000000000, 0.0044227500000000, -0.0080243600000000 ] - [ 0.0000319000000000, 0.0004463900000000, -0.0002106700000000 ] - [ -0.0022513000000000, -0.0012785300000000, 0.0006143300000000 ] - [ -0.0005089500000000, 0.0028970800000000, -0.0016278600000000 ] - [ -0.0063052000000000, 0.0044227500000000, 0.0080243600000000 ] - [ -0.0000319000000000, 0.0004463900000000, 0.0002106700000000 ] - [ 0.0022513000000000, -0.0012785300000000, -0.0006143300000000 ] - [ -0.0037093600000000, 0.0093461100000000, -0.0071823000000000 ] - [ -0.0008695000000000, 0.0009296200000000, 0.0040844800000000 ] - [ -0.0021281000000000, -0.0003356600000000, 0.0011432000000000 ] - [ -0.0009674000000000, 0.0002116500000000, -0.0009179100000000 ] - [ -0.0162243900000000, 0.0060276600000000, 0.0147263900000000 ] - [ 0.0014768100000000, -0.0052009200000000, -0.0034843600000000 ] - [ 0.0162243900000000, 0.0060276600000000, -0.0147263900000000 ] - [ -0.0014768100000000, -0.0052009200000000, 0.0034843600000000 ] - [ 0.0020567000000000, -0.0047892800000000, 0.0018085100000000 ] - [ 0.0035969200000000, 0.0041238900000000, -0.0085475300000000 ] - [ -0.0020567000000000, -0.0047892800000000, -0.0018085100000000 ] - [ -0.0035969200000000, 0.0041238900000000, 0.0085475300000000 ]- atom: 1 displacement: [ -0.0025063830239564, 0.0000000000000000, 0.0096808080312143 ] forces: - [ 0.1225202500000000, -0.0012487000000000, -0.2686876400000000 ] - [ 0.0004910500000000, 0.0008127300000000, -0.0039291500000000 ] - [ 0.0000338700000000, 0.0008100700000000, 0.0076536200000000 ] - [ -0.0004468700000000, 0.0008066200000000, 0.0036379900000000 ] - [ -0.0331960300000000, -0.0120473500000000, 0.0195731800000000 ] - [ 0.0003779500000000, 0.0006231100000000, -0.0025791600000000 ] - [ -0.0016698400000000, 0.0036964500000000, 0.0067564100000000 ] - [ -0.0016020000000000, 0.0005317800000000, 0.0032723600000000 ] - [ -0.0319697000000000, 0.0131905100000000, 0.0191259500000000 ] - [ 0.0012476000000000, 0.0007522400000000, -0.0030830700000000 ] - [ -0.0007948100000000, -0.0023438800000000, 0.0062727800000000 ] - [ -0.0007308300000000, 0.0008323500000000, 0.0027742400000000 ] - [ 0.0066654300000000, 0.0008304400000000, -0.0063763400000000 ] - [ -0.0056568500000000, 0.0008187400000000, -0.0095664400000000 ] - [ -0.0008291600000000, 0.0008098800000000, 0.0049354900000000 ] - [ 0.0001988300000000, 0.0008040300000000, 0.0052015600000000 ] - [ 0.0294579500000000, 0.0187404200000000, -0.0075888800000000 ] - [ 0.0016375000000000, 0.0006208800000000, -0.0057766700000000 ] - [ -0.0028305600000000, 0.0009288200000000, 0.0048298100000000 ] - [ -0.0012877300000000, 0.0016131500000000, 0.0038686700000000 ] - [ 0.0302861400000000, -0.0173099700000000, -0.0082069200000000 ] - [ 0.0025076400000000, 0.0007505500000000, -0.0062565400000000 ] - [ -0.0019561600000000, 0.0004409600000000, 0.0043286800000000 ] - [ -0.0004132200000000, -0.0002504200000000, 0.0033700400000000 ] - [ 0.0073091700000000, -0.0015229900000000, -0.0083236800000000 ] - [ -0.0000537300000000, -0.0003851700000000, 0.0011625400000000 ] - [ -0.0001768400000000, -0.0037503500000000, -0.0066717500000000 ] - [ 0.0010193100000000, -0.0008921900000000, -0.0023809100000000 ] - [ -0.0372409000000000, 0.0218086200000000, 0.0476895300000000 ] - [ -0.0013273100000000, 0.0004245600000000, 0.0034557300000000 ] - [ 0.0019995500000000, -0.0001481300000000, -0.0034379500000000 ] - [ 0.0009213400000000, -0.0002190100000000, -0.0015410600000000 ] - [ -0.0376393700000000, -0.0222225100000000, 0.0462034000000000 ] - [ -0.0007741400000000, -0.0001686300000000, 0.0019260100000000 ] - [ 0.0025508900000000, 0.0004117000000000, -0.0049622900000000 ] - [ 0.0014750600000000, 0.0004822100000000, -0.0030699100000000 ] - [ -0.0116840000000000, 0.0149714700000000, 0.0688559500000000 ] - [ -0.0010070800000000, 0.0004788100000000, 0.0022483700000000 ] - [ 0.0008682400000000, -0.0026139000000000, -0.0065425100000000 ] - [ -0.0010492000000000, -0.0016405000000000, -0.0026466500000000 ] - [ -0.0110949600000000, -0.0133908600000000, 0.0657667300000000 ] - [ 0.0005951200000000, -0.0016522300000000, 0.0026154400000000 ] - [ 0.0024674500000000, 0.0014366200000000, -0.0061660500000000 ] - [ 0.0005508600000000, 0.0004738200000000, -0.0022770600000000 ] - [ 0.0058324900000000, 0.0002782500000000, -0.0070486500000000 ] - [ -0.0014964800000000, -0.0008759700000000, 0.0024554400000000 ] - [ -0.0016183900000000, 0.0024922200000000, -0.0054062200000000 ] - [ -0.0004202900000000, -0.0003656700000000, -0.0010961300000000 ] - [ -0.0077180600000000, -0.0129974300000000, -0.0100524200000000 ] - [ 0.0007321100000000, 0.0022754300000000, 0.0023430400000000 ] - [ 0.0024520900000000, -0.0001950900000000, -0.0033355400000000 ] - [ 0.0001638000000000, -0.0030021900000000, -0.0033778400000000 ] - [ -0.0135006500000000, 0.0032155200000000, 0.0125892800000000 ] - [ 0.0000232900000000, 0.0017045900000000, 0.0046030400000000 ] - [ 0.0018282200000000, -0.0003243100000000, -0.0027454200000000 ] - [ 0.0008208700000000, -0.0001192900000000, -0.0017000500000000 ] - [ -0.0130158800000000, -0.0029902900000000, 0.0110687100000000 ] - [ 0.0005747100000000, -0.0014525600000000, 0.0030792300000000 ] - [ 0.0023816300000000, 0.0005844800000000, -0.0042741700000000 ] - [ 0.0013765500000000, 0.0003843800000000, -0.0032298100000000 ] - [ -0.0020983900000000, 0.0000166500000000, 0.0031083400000000 ] - [ 0.0092861500000000, 0.0066174100000000, 0.0011273600000000 ] - [ -0.0005619500000000, -0.0008577200000000, -0.0031061200000000 ] - [ -0.0012862300000000, -0.0030004000000000, -0.0043211300000000 ] - [ -0.0004972000000000, -0.0012026700000000, 0.0034910500000000 ] - [ 0.0109689800000000, -0.0077986600000000, 0.0014342000000000 ] - [ 0.0010388900000000, -0.0003135800000000, -0.0027372800000000 ] - [ 0.0003091500000000, 0.0018371400000000, -0.0039538500000000 ] - [ -0.0092042200000000, 0.0117929900000000, -0.0087659600000000 ] - [ -0.0006964700000000, -0.0035278400000000, 0.0036170900000000 ] - [ 0.0010137500000000, -0.0010689800000000, -0.0020478000000000 ] - [ -0.0012744700000000, 0.0017455000000000, -0.0020903800000000 ] - [ -0.0099936900000000, -0.0065911100000000, 0.0222125000000000 ] - [ 0.0000654100000000, 0.0020361200000000, 0.0009755100000000 ] - [ -0.0099955500000000, 0.0066926500000000, 0.0223256600000000 ] - [ 0.0000637100000000, -0.0020567900000000, 0.0009712000000000 ] - [ 0.0034867400000000, -0.0047055400000000, 0.0011360200000000 ] - [ -0.0011471400000000, 0.0057432600000000, 0.0030839500000000 ] - [ 0.0034857000000000, 0.0047107500000000, 0.0011508200000000 ] - [ -0.0011290700000000, -0.0057760000000000, 0.0030624600000000 ]- atom: 5 displacement: [ 0.0099996863728297, 0.0000000000000000, -0.0000791987692056 ] forces: - [ 0.0480560800000000, 0.0211829400000000, -0.0216724500000000 ] - [ 0.0001870400000000, 0.0014509600000000, 0.0009134300000000 ] - [ 0.0001421800000000, -0.0002721000000000, -0.0012987800000000 ] - [ 0.0000724900000000, 0.0014177000000000, -0.0012133600000000 ] - [ -0.4204748600000000, -0.0994716700000000, 0.1668037000000000 ] - [ -0.0005919900000000, 0.0020884100000000, 0.0017219100000000 ] - [ -0.0003354100000000, -0.0003510500000000, -0.0015789100000000 ] - [ -0.0001010900000000, 0.0009553200000000, -0.0004728800000000 ] - [ 0.0097964300000000, -0.0029377800000000, -0.0008883200000000 ] - [ 0.0001611200000000, 0.0016405300000000, 0.0002009300000000 ] - [ 0.0023645600000000, -0.0007046000000000, -0.0005052400000000 ] - [ 0.0002965900000000, 0.0009234000000000, -0.0008305400000000 ] - [ -0.0018266700000000, 0.0020617600000000, 0.0017131200000000 ] - [ 0.0074388900000000, 0.0218217200000000, 0.0328551300000000 ] - [ 0.0001193100000000, 0.0008072200000000, -0.0008811100000000 ] - [ -0.0002630800000000, 0.0013165500000000, -0.0025750200000000 ] - [ 0.0067343800000000, 0.0051494300000000, 0.0013190300000000 ] - [ 0.0067013200000000, 0.0013125900000000, -0.0013461700000000 ] - [ 0.0001789200000000, 0.0006287000000000, -0.0007842400000000 ] - [ 0.0001749400000000, 0.0005006000000000, -0.0011281900000000 ] - [ -0.0046184700000000, 0.0067581500000000, -0.0023801800000000 ] - [ -0.0045680700000000, -0.0052133900000000, 0.0014710500000000 ] - [ 0.0004549100000000, 0.0003596700000000, -0.0003831000000000 ] - [ 0.0004239500000000, 0.0029897200000000, -0.0031666300000000 ] - [ 0.0539348500000000, -0.0011578800000000, -0.0147868200000000 ] - [ 0.0007664400000000, -0.0019349800000000, -0.0011621700000000 ] - [ 0.0012514600000000, 0.0005082800000000, 0.0009594300000000 ] - [ 0.0004877700000000, -0.0007487900000000, -0.0002074000000000 ] - [ -0.0133111000000000, 0.0023067000000000, 0.0040608500000000 ] - [ -0.0002664200000000, -0.0005772600000000, 0.0002920700000000 ] - [ -0.0013297100000000, 0.0009293000000000, 0.0017773100000000 ] - [ -0.0002713800000000, -0.0000429400000000, 0.0011927300000000 ] - [ 0.1839276900000000, 0.0098809900000000, -0.1428585900000000 ] - [ 0.0006078600000000, -0.0004957000000000, -0.0014634900000000 ] - [ 0.0000178900000000, 0.0005538000000000, 0.0002477200000000 ] - [ -0.0001111100000000, -0.0001892100000000, -0.0001689300000000 ] - [ -0.0109726000000000, -0.0123665100000000, -0.0066025300000000 ] - [ -0.0028899400000000, -0.0014183500000000, -0.0008510100000000 ] - [ -0.0013726100000000, 0.0002663300000000, 0.0014993500000000 ] - [ -0.0008457000000000, -0.0004656900000000, 0.0006166500000000 ] - [ -0.0030514700000000, -0.0117975200000000, 0.0101349000000000 ] - [ 0.0017849600000000, -0.0002415500000000, -0.0005305400000000 ] - [ 0.0007412400000000, 0.0000685300000000, 0.0001871300000000 ] - [ 0.0016228600000000, -0.0018967600000000, 0.0011794200000000 ] - [ -0.0027728700000000, 0.0008895300000000, 0.0009670700000000 ] - [ -0.0005122800000000, -0.0010714100000000, 0.0003285100000000 ] - [ -0.0028135700000000, 0.0002630400000000, -0.0001086500000000 ] - [ -0.0004035300000000, -0.0012263700000000, 0.0010314700000000 ] - [ 0.0002984400000000, -0.0031922000000000, -0.0040419200000000 ] - [ -0.0041435500000000, -0.0000823500000000, 0.0002535000000000 ] - [ 0.0001880500000000, -0.0008049300000000, -0.0000208200000000 ] - [ 0.0009816600000000, 0.0001539100000000, -0.0000037000000000 ] - [ 0.0040353400000000, -0.0025876300000000, -0.0003310800000000 ] - [ 0.0088844200000000, -0.0036602700000000, -0.0076810800000000 ] - [ -0.0003948400000000, 0.0003596000000000, 0.0012155500000000 ] - [ -0.0009804900000000, -0.0002700900000000, 0.0023253500000000 ] - [ -0.0026183700000000, 0.0002157600000000, -0.0006724400000000 ] - [ -0.0078717200000000, -0.0049611300000000, -0.0028867600000000 ] - [ -0.0001795800000000, 0.0000757500000000, -0.0000157900000000 ] - [ -0.0004572000000000, -0.0003864500000000, 0.0003812400000000 ] - [ -0.0009349200000000, -0.0017871800000000, -0.0012927500000000 ] - [ 0.1336613200000000, 0.0774699800000000, 0.0100517800000000 ] - [ -0.0009697000000000, -0.0006561800000000, 0.0004199400000000 ] - [ -0.0004080300000000, 0.0001569100000000, 0.0012077200000000 ] - [ 0.0014884000000000, -0.0015723200000000, 0.0001606300000000 ] - [ -0.0031917400000000, 0.0029073800000000, -0.0098752800000000 ] - [ 0.0010844900000000, -0.0008282900000000, 0.0006027300000000 ] - [ -0.0015341200000000, -0.0017010300000000, 0.0034490900000000 ] - [ 0.0007326900000000, -0.0032209700000000, 0.0029396900000000 ] - [ 0.0006194700000000, 0.0022561300000000, 0.0008180700000000 ] - [ -0.0005291700000000, -0.0012420200000000, 0.0005313000000000 ] - [ 0.0002179200000000, -0.0032073500000000, 0.0050982700000000 ] - [ 0.0033323800000000, -0.0000835800000000, -0.0049631500000000 ] - [ 0.0009892900000000, -0.0003245300000000, -0.0002845000000000 ] - [ -0.0026142600000000, 0.0050708500000000, 0.0116544300000000 ] - [ -0.0030643100000000, 0.0000935400000000, 0.0009254800000000 ] - [ -0.0007571700000000, 0.0014907300000000, -0.0006321300000000 ] - [ -0.0038894600000000, -0.0020255700000000, -0.0018609200000000 ] - [ 0.0005702800000000, 0.0013617000000000, 0.0002622900000000 ] - [ 0.0227122700000000, -0.0034685600000000, -0.0293623800000000 ]- atom: 5 displacement: [ -0.0099996863728297, 0.0000000000000000, 0.0000791987692056 ] forces: - [ -0.0478509300000000, -0.0193633100000000, 0.0211273300000000 ] - [ -0.0001868800000000, 0.0001555500000000, -0.0009084700000000 ] - [ -0.0001492200000000, 0.0019062800000000, 0.0012778300000000 ] - [ -0.0000714300000000, 0.0001902500000000, 0.0012082600000000 ] - [ 0.4197804600000000, 0.1087837200000000, -0.1548494800000000 ] - [ -0.0002866500000000, -0.0007293200000000, -0.0012171900000000 ] - [ -0.0005301300000000, 0.0017202400000000, 0.0020701700000000 ] - [ -0.0007718500000000, 0.0004051800000000, 0.0009639500000000 ] - [ -0.0089197100000000, 0.0043207000000000, 0.0003270200000000 ] - [ 0.0007131100000000, -0.0002765700000000, -0.0006977700000000 ] - [ -0.0015096700000000, 0.0020826100000000, 0.0000024700000000 ] - [ 0.0005782500000000, 0.0004351400000000, 0.0003300100000000 ] - [ 0.0018602500000000, -0.0004393000000000, -0.0017123300000000 ] - [ -0.0075908200000000, -0.0204600000000000, -0.0328764800000000 ] - [ -0.0001167500000000, 0.0008037000000000, 0.0008736100000000 ] - [ 0.0002726300000000, 0.0002877200000000, 0.0025826700000000 ] - [ -0.0075780200000000, -0.0037393300000000, -0.0007897400000000 ] - [ -0.0075689800000000, 0.0000351300000000, 0.0018344800000000 ] - [ -0.0010530300000000, 0.0007345100000000, 0.0012745300000000 ] - [ -0.0010516400000000, 0.0008620200000000, 0.0016228600000000 ] - [ 0.0054845600000000, -0.0053877500000000, 0.0018905400000000 ] - [ 0.0054740000000000, 0.0065880400000000, -0.0019879400000000 ] - [ 0.0004387200000000, 0.0009981100000000, -0.0001245200000000 ] - [ 0.0004518800000000, -0.0016291100000000, 0.0026682700000000 ] - [ -0.0522614900000000, -0.0010774200000000, 0.0120061300000000 ] - [ 0.0006738800000000, 0.0006802600000000, -0.0001269400000000 ] - [ 0.0001825400000000, -0.0017691400000000, -0.0022387200000000 ] - [ 0.0009536900000000, -0.0005032700000000, -0.0010733400000000 ] - [ 0.0127519200000000, -0.0020563000000000, -0.0024590100000000 ] - [ -0.0002885700000000, 0.0008396400000000, 0.0012354700000000 ] - [ 0.0007890700000000, -0.0006733200000000, -0.0002507100000000 ] - [ -0.0002847200000000, 0.0003098900000000, 0.0003387600000000 ] - [ -0.1767142700000000, -0.0094951100000000, 0.1322536500000000 ] - [ -0.0000492200000000, 0.0007638500000000, -0.0000697200000000 ] - [ 0.0005297500000000, -0.0002964400000000, -0.0017683200000000 ] - [ 0.0006641800000000, 0.0004550800000000, -0.0013561700000000 ] - [ 0.0093366300000000, 0.0111183900000000, 0.0062028000000000 ] - [ 0.0012912300000000, 0.0002520800000000, 0.0004791600000000 ] - [ -0.0002237900000000, -0.0014389700000000, -0.0018608300000000 ] - [ -0.0007531200000000, -0.0006988200000000, -0.0009814800000000 ] - [ 0.0046804400000000, 0.0106757500000000, -0.0097790900000000 ] - [ -0.0001949400000000, -0.0009215200000000, 0.0009001400000000 ] - [ 0.0008584800000000, -0.0012269500000000, 0.0002181400000000 ] - [ -0.0000251700000000, 0.0007318400000000, -0.0008106100000000 ] - [ 0.0013354600000000, -0.0021714800000000, 0.0003506300000000 ] - [ -0.0009286200000000, -0.0001823600000000, 0.0009566300000000 ] - [ 0.0014127300000000, -0.0015524100000000, 0.0013939200000000 ] - [ -0.0010313200000000, -0.0000312000000000, 0.0002540400000000 ] - [ 0.0011533800000000, 0.0019222800000000, 0.0027204400000000 ] - [ 0.0055562000000000, -0.0011770300000000, -0.0015531100000000 ] - [ 0.0012522100000000, -0.0004494600000000, -0.0012592700000000 ] - [ 0.0004580200000000, -0.0014135100000000, -0.0012805500000000 ] - [ -0.0045970700000000, 0.0028598200000000, 0.0018446500000000 ] - [ -0.0094855400000000, 0.0039927200000000, 0.0092870000000000 ] - [ -0.0001699900000000, -0.0000964000000000, 0.0003204400000000 ] - [ 0.0004215500000000, 0.0005364600000000, -0.0007944100000000 ] - [ 0.0031621300000000, 0.0000191900000000, -0.0008563600000000 ] - [ 0.0083705700000000, 0.0051756200000000, 0.0013023800000000 ] - [ 0.0007326100000000, 0.0001878100000000, -0.0015070200000000 ] - [ 0.0010127300000000, 0.0006536500000000, -0.0019117000000000 ] - [ -0.0006690100000000, 0.0006199700000000, 0.0009185700000000 ] - [ -0.1420824400000000, -0.0857211000000000, -0.0111365800000000 ] - [ -0.0006311100000000, -0.0005081100000000, -0.0007811800000000 ] - [ -0.0011983800000000, -0.0013274600000000, -0.0015748300000000 ] - [ 0.0001048800000000, 0.0004045700000000, 0.0002099200000000 ] - [ 0.0048015600000000, -0.0040747900000000, 0.0103190700000000 ] - [ 0.0005157200000000, -0.0003363100000000, -0.0002303700000000 ] - [ 0.0031534500000000, 0.0005367800000000, -0.0031015300000000 ] - [ -0.0021732500000000, 0.0019657500000000, -0.0016590800000000 ] - [ -0.0020626800000000, -0.0035199400000000, 0.0004715400000000 ] - [ -0.0009180800000000, 0.0000026300000000, 0.0007603700000000 ] - [ -0.0016716500000000, 0.0019485200000000, -0.0038066900000000 ] - [ -0.0033454500000000, 0.0000869100000000, 0.0049565700000000 ] - [ -0.0009875200000000, 0.0002974100000000, 0.0002753900000000 ] - [ 0.0024459200000000, -0.0050484600000000, -0.0115960000000000 ] - [ 0.0030387800000000, -0.0000930100000000, -0.0009286400000000 ] - [ 0.0007596700000000, -0.0015161500000000, 0.0006265100000000 ] - [ 0.0039126300000000, 0.0020250000000000, 0.0018425900000000 ] - [ -0.0005603000000000, -0.0013902900000000, -0.0002537600000000 ] - [ -0.0228224400000000, 0.0034206700000000, 0.0296710200000000 ]- atom: 5 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0081776400000000, -0.0021555200000000, -0.0109201400000000 ] - [ 0.0001493300000000, 0.0041092800000000, -0.0000271200000000 ] - [ 0.0002170000000000, -0.0010541700000000, 0.0031661800000000 ] - [ -0.0003423100000000, 0.0022913100000000, -0.0002431200000000 ] - [ -0.1018090300000000, -0.2826770200000000, -0.1174815900000000 ] - [ 0.0009795800000000, 0.0042836300000000, 0.0008293900000000 ] - [ -0.0014639400000000, 0.0001385300000000, 0.0010690800000000 ] - [ -0.0001561300000000, 0.0014352200000000, 0.0009121100000000 ] - [ 0.0040642400000000, -0.0040872600000000, 0.0013433000000000 ] - [ -0.0005287600000000, 0.0026476600000000, -0.0004914200000000 ] - [ 0.0018599200000000, -0.0032044400000000, 0.0034991300000000 ] - [ 0.0001829400000000, 0.0023700400000000, -0.0012355000000000 ] - [ -0.0032742500000000, 0.0066063900000000, -0.0008946500000000 ] - [ 0.0124865000000000, 0.0229410200000000, 0.0218364400000000 ] - [ -0.0004385100000000, 0.0018839900000000, 0.0008471300000000 ] - [ 0.0001628200000000, 0.0003399800000000, 0.0002915200000000 ] - [ 0.0001922000000000, 0.0024401400000000, 0.0009892800000000 ] - [ 0.0039887200000000, 0.0024567300000000, -0.0030940300000000 ] - [ -0.0006118300000000, 0.0008971400000000, 0.0012043500000000 ] - [ -0.0004838200000000, 0.0009037900000000, 0.0008492600000000 ] - [ 0.0063482400000000, 0.0006319200000000, -0.0064426700000000 ] - [ -0.0055581900000000, 0.0006580600000000, 0.0060467800000000 ] - [ -0.0018491700000000, 0.0015660000000000, 0.0013956600000000 ] - [ 0.0007480200000000, 0.0015818000000000, -0.0010846800000000 ] - [ 0.0027027300000000, 0.1049116500000000, 0.0949470500000000 ] - [ -0.0000840400000000, -0.0034350900000000, -0.0010809400000000 ] - [ 0.0013778100000000, -0.0000536300000000, -0.0009579500000000 ] - [ 0.0002815500000000, -0.0015910500000000, -0.0013057200000000 ] - [ -0.0049067400000000, 0.0023893400000000, 0.0013411000000000 ] - [ 0.0003349000000000, -0.0013895100000000, 0.0006042900000000 ] - [ -0.0005440000000000, 0.0010809700000000, -0.0003806400000000 ] - [ 0.0000517300000000, -0.0006812200000000, 0.0006746700000000 ] - [ 0.0061395700000000, 0.0463367700000000, 0.0047303600000000 ] - [ -0.0005506600000000, -0.0018273700000000, -0.0003416400000000 ] - [ 0.0013801500000000, 0.0010918900000000, -0.0018478000000000 ] - [ 0.0000658900000000, -0.0005486800000000, -0.0008845900000000 ] - [ -0.0037024500000000, -0.0003556600000000, 0.0018668300000000 ] - [ -0.0017106000000000, -0.0021261700000000, 0.0006307100000000 ] - [ -0.0009490100000000, -0.0005992800000000, -0.0014556700000000 ] - [ -0.0007165500000000, -0.0011509200000000, -0.0006379500000000 ] - [ 0.0002025100000000, 0.0036823900000000, -0.0005958000000000 ] - [ 0.0030139000000000, -0.0022180000000000, -0.0006731400000000 ] - [ 0.0019084600000000, -0.0008918900000000, -0.0035274500000000 ] - [ 0.0006412300000000, -0.0017014700000000, 0.0013513400000000 ] - [ -0.0017706800000000, 0.0020945700000000, -0.0009000800000000 ] - [ -0.0001800200000000, -0.0019579100000000, 0.0009293200000000 ] - [ -0.0063046400000000, 0.0026793000000000, -0.0034856200000000 ] - [ 0.0005758900000000, -0.0033624800000000, 0.0018720300000000 ] - [ -0.0010048600000000, -0.0027910300000000, -0.0010424900000000 ] - [ -0.0008903600000000, 0.0023369900000000, 0.0046358400000000 ] - [ 0.0007740300000000, -0.0010840600000000, -0.0011356000000000 ] - [ 0.0006622200000000, -0.0007725700000000, -0.0014877600000000 ] - [ -0.0015913100000000, -0.0037542400000000, 0.0057850800000000 ] - [ 0.0042052400000000, -0.0047281900000000, -0.0064149200000000 ] - [ 0.0012445100000000, -0.0002958800000000, -0.0005838300000000 ] - [ -0.0009000700000000, 0.0000239900000000, 0.0013125100000000 ] - [ 0.0006715900000000, -0.0011767800000000, 0.0005102200000000 ] - [ -0.0048617200000000, -0.0043881600000000, -0.0004320800000000 ] - [ 0.0004519700000000, -0.0000355600000000, -0.0014743800000000 ] - [ 0.0003370600000000, 0.0000703800000000, -0.0009539600000000 ] - [ -0.0016505300000000, -0.0037413800000000, -0.0008220600000000 ] - [ 0.0713946700000000, 0.1095629300000000, 0.0192487800000000 ] - [ -0.0011335900000000, -0.0013916300000000, -0.0007815300000000 ] - [ -0.0001680100000000, -0.0002917800000000, -0.0008948500000000 ] - [ 0.0022849200000000, -0.0031193400000000, 0.0015757100000000 ] - [ -0.0026534900000000, 0.0025995200000000, -0.0097301200000000 ] - [ 0.0015528400000000, -0.0019865100000000, 0.0002533700000000 ] - [ -0.0020658600000000, 0.0008526500000000, 0.0003409400000000 ] - [ -0.0019311100000000, -0.0017830900000000, 0.0033262300000000 ] - [ 0.0004908100000000, 0.0010059200000000, -0.0020021100000000 ] - [ 0.0009626800000000, -0.0027493800000000, 0.0000143300000000 ] - [ -0.0003774900000000, 0.0001621100000000, 0.0028517900000000 ] - [ 0.0007710700000000, -0.0010161100000000, -0.0000261300000000 ] - [ -0.0005682700000000, 0.0011522900000000, 0.0018141300000000 ] - [ 0.0148438600000000, 0.0183638000000000, 0.0143131000000000 ] - [ -0.0022639400000000, 0.0053703300000000, -0.0048918600000000 ] - [ -0.0002585700000000, 0.0020399200000000, -0.0003831100000000 ] - [ -0.0015326800000000, -0.0023077500000000, 0.0033262900000000 ] - [ -0.0004126900000000, 0.0049279300000000, 0.0003965400000000 ] - [ 0.0033189300000000, -0.0184360900000000, -0.0198854800000000 ]- atom: 5 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0081632400000000, 0.0035157400000000, 0.0109180900000000 ] - [ -0.0001370100000000, -0.0024868600000000, 0.0000321800000000 ] - [ -0.0002209200000000, 0.0026782700000000, -0.0031868200000000 ] - [ 0.0003445700000000, -0.0006771700000000, 0.0002449600000000 ] - [ 0.1082159300000000, 0.2862230200000000, 0.1122515800000000 ] - [ -0.0018473400000000, -0.0029138600000000, -0.0003201700000000 ] - [ 0.0005943000000000, 0.0012268400000000, -0.0005793800000000 ] - [ -0.0007167100000000, -0.0000710400000000, -0.0004179100000000 ] - [ -0.0032191400000000, 0.0054545400000000, -0.0017978600000000 ] - [ 0.0013924500000000, -0.0012721200000000, -0.0000085100000000 ] - [ -0.0009864100000000, 0.0045780900000000, -0.0040057100000000 ] - [ 0.0006870000000000, -0.0010115100000000, 0.0007477800000000 ] - [ 0.0031926900000000, -0.0049338300000000, 0.0009130500000000 ] - [ -0.0128883900000000, -0.0213828100000000, -0.0219723100000000 ] - [ 0.0004414800000000, -0.0002811400000000, -0.0008500500000000 ] - [ -0.0001650100000000, 0.0012853900000000, -0.0002974900000000 ] - [ -0.0010965000000000, -0.0010792900000000, -0.0004647900000000 ] - [ -0.0048474100000000, -0.0010630100000000, 0.0035998200000000 ] - [ -0.0002654400000000, 0.0004591400000000, -0.0007164000000000 ] - [ -0.0003874900000000, 0.0004655200000000, -0.0003527400000000 ] - [ -0.0053572800000000, 0.0006959300000000, 0.0058607900000000 ] - [ 0.0064885300000000, 0.0007214200000000, -0.0066096700000000 ] - [ 0.0027439700000000, -0.0002285500000000, -0.0018855900000000 ] - [ 0.0001230600000000, -0.0002130500000000, 0.0005843000000000 ] - [ -0.0013428700000000, -0.1047622500000000, -0.0916242400000000 ] - [ 0.0015184400000000, 0.0021754500000000, -0.0002174000000000 ] - [ 0.0000601600000000, -0.0011973200000000, -0.0003196900000000 ] - [ 0.0011563200000000, 0.0003322600000000, 0.0000231000000000 ] - [ 0.0044583300000000, -0.0021182900000000, 0.0001454500000000 ] - [ -0.0008882200000000, 0.0016468700000000, 0.0009222500000000 ] - [ -0.0000102700000000, -0.0008211200000000, 0.0019160100000000 ] - [ -0.0006043200000000, 0.0009454400000000, 0.0008525000000000 ] - [ -0.0071832400000000, -0.0460599200000000, -0.0047325200000000 ] - [ 0.0010969200000000, 0.0020845200000000, -0.0011903300000000 ] - [ -0.0008295800000000, -0.0008318800000000, 0.0003261500000000 ] - [ 0.0004874900000000, 0.0008131600000000, -0.0006437100000000 ] - [ 0.0021350100000000, -0.0007619600000000, -0.0022369200000000 ] - [ 0.0000916300000000, 0.0009427900000000, -0.0010091100000000 ] - [ -0.0006472200000000, -0.0005641800000000, 0.0010999600000000 ] - [ -0.0008867000000000, -0.0000213100000000, 0.0002683300000000 ] - [ 0.0013706300000000, -0.0047739000000000, 0.0009474300000000 ] - [ -0.0014291200000000, 0.0010495900000000, 0.0010509800000000 ] - [ -0.0003126600000000, -0.0002481900000000, 0.0039402600000000 ] - [ 0.0009637100000000, 0.0005311700000000, -0.0009855500000000 ] - [ 0.0003371800000000, -0.0033415200000000, 0.0021699000000000 ] - [ -0.0012548300000000, 0.0006931800000000, 0.0003627400000000 ] - [ 0.0048930600000000, -0.0039276700000000, 0.0047823400000000 ] - [ -0.0020132800000000, 0.0021114500000000, -0.0005949600000000 ] - [ 0.0024598300000000, 0.0015390200000000, -0.0002500900000000 ] - [ 0.0023049100000000, -0.0036419600000000, -0.0059221300000000 ] - [ 0.0006694800000000, -0.0001646300000000, -0.0001401600000000 ] - [ 0.0007744300000000, -0.0004921000000000, 0.0001995900000000 ] - [ 0.0010123200000000, 0.0039393000000000, -0.0041607700000000 ] - [ -0.0047761400000000, 0.0050169300000000, 0.0080197000000000 ] - [ -0.0018086700000000, 0.0005667400000000, 0.0021173000000000 ] - [ 0.0003498100000000, 0.0002355500000000, 0.0002151600000000 ] - [ -0.0000790600000000, 0.0014415500000000, -0.0020507000000000 ] - [ 0.0053904600000000, 0.0045622300000000, -0.0011332000000000 ] - [ 0.0001027200000000, 0.0003035900000000, -0.0000502800000000 ] - [ 0.0002142300000000, 0.0001874000000000, -0.0005727000000000 ] - [ 0.0000546600000000, 0.0025538700000000, 0.0004381900000000 ] - [ -0.0784478200000000, -0.1140571100000000, -0.0202018100000000 ] - [ -0.0004694100000000, 0.0002265100000000, 0.0004202200000000 ] - [ -0.0014329500000000, -0.0008809300000000, 0.0005278400000000 ] - [ -0.0006620700000000, 0.0019266000000000, -0.0011923800000000 ] - [ 0.0042888700000000, -0.0037875100000000, 0.0101274400000000 ] - [ 0.0000462600000000, 0.0008260500000000, 0.0001110100000000 ] - [ 0.0036638200000000, -0.0020335700000000, 0.0000421600000000 ] - [ 0.0004655100000000, 0.0005208000000000, -0.0020023700000000 ] - [ -0.0019360700000000, -0.0022871500000000, 0.0033028400000000 ] - [ -0.0024090000000000, 0.0015075200000000, 0.0012564500000000 ] - [ -0.0010553700000000, -0.0014454400000000, -0.0015639300000000 ] - [ -0.0007643800000000, 0.0009801600000000, 0.0000213900000000 ] - [ 0.0005718200000000, -0.0011596600000000, -0.0018212500000000 ] - [ -0.0148019100000000, -0.0183840000000000, -0.0141099700000000 ] - [ 0.0022933300000000, -0.0053780300000000, 0.0049085400000000 ] - [ 0.0002558900000000, -0.0020526100000000, 0.0003601900000000 ] - [ 0.0015352300000000, 0.0023024900000000, -0.0033123700000000 ] - [ 0.0004052400000000, -0.0049517800000000, -0.0003798700000000 ] - [ -0.0033082400000000, 0.0184941400000000, 0.0198558300000000 ]- atom: 5 displacement: [ -0.0025063830239564, 0.0000000000000000, 0.0096808080312143 ] forces: - [ -0.0445787100000000, -0.0291638700000000, 0.0160458400000000 ] - [ -0.0002834300000000, 0.0019550300000000, -0.0031071000000000 ] - [ -0.0004350400000000, 0.0005115800000000, 0.0067196100000000 ] - [ -0.0003401300000000, 0.0012986700000000, 0.0032320800000000 ] - [ 0.2494273400000000, -0.0887524600000000, -0.4942515000000000 ] - [ 0.0009925400000000, 0.0008907100000000, -0.0037410300000000 ] - [ -0.0021897900000000, 0.0017380500000000, 0.0049344700000000 ] - [ -0.0011917000000000, 0.0012554000000000, 0.0032090100000000 ] - [ -0.0024474700000000, 0.0000748700000000, 0.0050392900000000 ] - [ 0.0009302900000000, 0.0006794700000000, -0.0012308500000000 ] - [ -0.0002372000000000, -0.0025988800000000, 0.0065131200000000 ] - [ -0.0000746800000000, 0.0015800700000000, 0.0016259700000000 ] - [ 0.0041205300000000, -0.0026571200000000, -0.0054723500000000 ] - [ 0.0123601400000000, 0.0050031200000000, -0.0122906600000000 ] - [ -0.0007038400000000, 0.0020065800000000, 0.0036522500000000 ] - [ 0.0002274700000000, 0.0000413700000000, 0.0052554100000000 ] - [ -0.0037874000000000, -0.0036502100000000, -0.0057004800000000 ] - [ -0.0012300800000000, 0.0012367300000000, -0.0050504500000000 ] - [ -0.0018906300000000, 0.0012767000000000, 0.0041444100000000 ] - [ -0.0015568200000000, 0.0016535300000000, 0.0042299900000000 ] - [ 0.0033923600000000, -0.0069268100000000, 0.0038820800000000 ] - [ -0.0003441700000000, 0.0080820500000000, 0.0029397000000000 ] - [ -0.0023542000000000, 0.0015707400000000, 0.0033648300000000 ] - [ 0.0003505400000000, -0.0014852800000000, 0.0040712700000000 ] - [ -0.0205132300000000, 0.0947046800000000, 0.2007686000000000 ] - [ 0.0007816000000000, 0.0000753300000000, 0.0019024700000000 ] - [ 0.0008962500000000, -0.0019115200000000, -0.0040883500000000 ] - [ 0.0006720300000000, -0.0017780500000000, -0.0027566700000000 ] - [ 0.0142025500000000, 0.0008016400000000, -0.0041166000000000 ] - [ -0.0004969400000000, 0.0002594000000000, 0.0020204100000000 ] - [ 0.0013598400000000, 0.0000185500000000, -0.0029652200000000 ] - [ 0.0004741500000000, -0.0005278600000000, -0.0009001200000000 ] - [ -0.1744516500000000, -0.0007743400000000, 0.2071365200000000 ] - [ -0.0008786300000000, -0.0001511000000000, 0.0016494000000000 ] - [ 0.0024247400000000, 0.0006784800000000, -0.0042391900000000 ] - [ 0.0012003100000000, 0.0000861800000000, -0.0027203300000000 ] - [ 0.0066140600000000, 0.0131222700000000, 0.0127539200000000 ] - [ 0.0000608800000000, -0.0000424700000000, 0.0035434300000000 ] - [ -0.0001319300000000, -0.0020513100000000, -0.0048505000000000 ] - [ -0.0008017600000000, -0.0018794600000000, -0.0029626400000000 ] - [ 0.0049188300000000, 0.0108159900000000, -0.0098988700000000 ] - [ 0.0022231500000000, -0.0027882800000000, 0.0007868800000000 ] - [ 0.0020416600000000, -0.0009580100000000, -0.0038893400000000 ] - [ -0.0000991100000000, 0.0007287500000000, -0.0016087400000000 ] - [ -0.0000255900000000, 0.0010771900000000, -0.0032584200000000 ] - [ -0.0008426900000000, -0.0010081700000000, 0.0009337400000000 ] - [ -0.0041691900000000, 0.0022661900000000, -0.0044028200000000 ] - [ -0.0008041100000000, -0.0006123700000000, -0.0001706700000000 ] - [ -0.0022493300000000, 0.0008078200000000, 0.0065021700000000 ] - [ 0.0027849700000000, 0.0038030500000000, 0.0060567900000000 ] - [ 0.0014186300000000, -0.0011764600000000, -0.0030655300000000 ] - [ 0.0001229600000000, -0.0026756800000000, -0.0036580700000000 ] - [ -0.0041244300000000, 0.0065876500000000, 0.0031338200000000 ] - [ -0.0044884300000000, -0.0022683900000000, 0.0025528700000000 ] - [ 0.0019356900000000, -0.0005775300000000, -0.0021716000000000 ] - [ 0.0007251700000000, 0.0002728400000000, -0.0019027000000000 ] - [ -0.0006233800000000, 0.0010718100000000, 0.0029919200000000 ] - [ 0.0006322800000000, 0.0014800800000000, 0.0030110800000000 ] - [ 0.0015247800000000, 0.0000549000000000, -0.0035570700000000 ] - [ 0.0016948000000000, 0.0006612700000000, -0.0033741100000000 ] - [ -0.0013093500000000, 0.0003626300000000, 0.0035486600000000 ] - [ -0.0363572500000000, -0.0121616900000000, 0.0545172600000000 ] - [ -0.0007718300000000, -0.0016414500000000, -0.0028291900000000 ] - [ -0.0003984300000000, -0.0019024900000000, -0.0042667800000000 ] - [ -0.0001211900000000, 0.0003704000000000, 0.0007050700000000 ] - [ 0.0004684900000000, -0.0032444200000000, 0.0018965000000000 ] - [ 0.0005922000000000, -0.0011747000000000, -0.0012682900000000 ] - [ 0.0000921700000000, 0.0025769600000000, -0.0046375500000000 ] - [ -0.0022343800000000, 0.0026515900000000, -0.0027614900000000 ] - [ -0.0006694100000000, -0.0028410300000000, -0.0022097700000000 ] - [ 0.0016769500000000, -0.0034704300000000, -0.0010904800000000 ] - [ -0.0007012500000000, 0.0035714100000000, -0.0022483900000000 ] - [ -0.0031282400000000, -0.0015639100000000, 0.0080575700000000 ] - [ -0.0014880000000000, 0.0020880600000000, 0.0032637400000000 ] - [ 0.0245163000000000, 0.0175811900000000, 0.0023172300000000 ] - [ 0.0028515000000000, -0.0033257400000000, -0.0038163500000000 ] - [ 0.0008432100000000, -0.0009197100000000, 0.0026002600000000 ] - [ 0.0012571600000000, 0.0012852400000000, 0.0100594300000000 ] - [ -0.0006253500000000, 0.0031023700000000, -0.0021816000000000 ] - [ -0.0266581900000000, -0.0151574000000000, 0.0071427400000000 ]- atom: 5 displacement: [ 0.0025063830239564, 0.0000000000000000, -0.0096808080312143 ] forces: - [ 0.0450724000000000, 0.0307518200000000, -0.0163151100000000 ] - [ 0.0002880800000000, -0.0003287100000000, 0.0031236400000000 ] - [ 0.0004320200000000, 0.0011134600000000, -0.0067237400000000 ] - [ 0.0003402600000000, 0.0003165000000000, -0.0032423700000000 ] - [ -0.2648223000000000, 0.0811518800000000, 0.4953322600000000 ] - [ -0.0018660300000000, 0.0004867700000000, 0.0042520800000000 ] - [ 0.0013175500000000, -0.0003738600000000, -0.0044420000000000 ] - [ 0.0003208600000000, 0.0001087700000000, -0.0027172000000000 ] - [ 0.0033363500000000, 0.0012901700000000, -0.0055057200000000 ] - [ -0.0000625900000000, 0.0006935000000000, 0.0007421800000000 ] - [ 0.0011182400000000, 0.0039525500000000, -0.0070026400000000 ] - [ 0.0009483700000000, -0.0002135100000000, -0.0021386800000000 ] - [ -0.0041467300000000, 0.0042884000000000, 0.0054934700000000 ] - [ -0.0124209500000000, -0.0033661700000000, 0.0125567800000000 ] - [ 0.0007043600000000, -0.0003872100000000, -0.0036617800000000 ] - [ -0.0002267500000000, 0.0015674700000000, -0.0052600500000000 ] - [ 0.0029628500000000, 0.0050444500000000, 0.0062006700000000 ] - [ 0.0003991600000000, 0.0001523100000000, 0.0055253000000000 ] - [ 0.0010185600000000, 0.0000890600000000, -0.0036521300000000 ] - [ 0.0006825100000000, -0.0002925200000000, -0.0037400500000000 ] - [ -0.0025392000000000, 0.0083444200000000, -0.0044073000000000 ] - [ 0.0012073600000000, -0.0067620900000000, -0.0034122600000000 ] - [ 0.0032307800000000, -0.0002021200000000, -0.0038723600000000 ] - [ 0.0005366300000000, 0.0028423100000000, -0.0045636500000000 ] - [ 0.0221163800000000, -0.0877308700000000, -0.1913469200000000 ] - [ 0.0006539900000000, -0.0013434100000000, -0.0031921100000000 ] - [ 0.0005415000000000, 0.0006573300000000, 0.0028128400000000 ] - [ 0.0007654300000000, 0.0005233000000000, 0.0014758200000000 ] - [ -0.0147004000000000, -0.0005090700000000, 0.0056222000000000 ] - [ -0.0000552200000000, -0.0000050300000000, -0.0004983900000000 ] - [ -0.0019146800000000, 0.0002429100000000, 0.0044942800000000 ] - [ -0.0010319900000000, 0.0007908700000000, 0.0024371700000000 ] - [ 0.1886330800000000, 0.0013389100000000, -0.2197431700000000 ] - [ 0.0014337000000000, 0.0004075000000000, -0.0031866500000000 ] - [ -0.0018711900000000, -0.0004166800000000, 0.0027119200000000 ] - [ -0.0006490800000000, 0.0001752300000000, 0.0011953900000000 ] - [ -0.0083622000000000, -0.0144369200000000, -0.0131653100000000 ] - [ -0.0016749400000000, -0.0011413300000000, -0.0039126000000000 ] - [ -0.0014703700000000, 0.0008805600000000, 0.0044872300000000 ] - [ -0.0007967600000000, 0.0007139000000000, 0.0025985800000000 ] - [ -0.0033597600000000, -0.0120555000000000, 0.0103226000000000 ] - [ -0.0006202900000000, 0.0016218600000000, -0.0004307100000000 ] - [ -0.0004354600000000, -0.0002123400000000, 0.0042846500000000 ] - [ 0.0016923600000000, -0.0018987300000000, 0.0019893100000000 ] - [ -0.0014152200000000, -0.0023283900000000, 0.0045350900000000 ] - [ -0.0005941600000000, -0.0002481400000000, 0.0003439800000000 ] - [ 0.0027428200000000, -0.0035426100000000, 0.0056797000000000 ] - [ -0.0006244100000000, -0.0006564500000000, 0.0014642700000000 ] - [ 0.0036794900000000, -0.0020832700000000, -0.0078054800000000 ] - [ -0.0013724700000000, -0.0050518500000000, -0.0072970800000000 ] - [ 0.0000184700000000, -0.0000802400000000, 0.0017863400000000 ] - [ 0.0013196600000000, 0.0014245100000000, 0.0023764200000000 ] - [ 0.0035959800000000, -0.0063739400000000, -0.0016105800000000 ] - [ 0.0039801400000000, 0.0025200100000000, -0.0010817200000000 ] - [ -0.0024930200000000, 0.0008370400000000, 0.0037063100000000 ] - [ -0.0012845700000000, -0.0000073100000000, 0.0034346800000000 ] - [ 0.0011616300000000, -0.0008070700000000, -0.0045208100000000 ] - [ -0.0001465400000000, -0.0012880300000000, -0.0045830700000000 ] - [ -0.0009731100000000, 0.0002054200000000, 0.0020321300000000 ] - [ -0.0011401300000000, -0.0003970800000000, 0.0018465600000000 ] - [ -0.0002938500000000, -0.0015446500000000, -0.0039300900000000 ] - [ 0.0354181800000000, 0.0115967800000000, -0.0550714200000000 ] - [ -0.0008314700000000, 0.0004716400000000, 0.0024663000000000 ] - [ -0.0012034500000000, 0.0007348500000000, 0.0039013400000000 ] - [ 0.0017300800000000, -0.0015488800000000, -0.0003362300000000 ] - [ 0.0011539700000000, 0.0020841400000000, -0.0015826100000000 ] - [ 0.0010134200000000, 0.0000003000000000, 0.0016470800000000 ] - [ 0.0015041800000000, -0.0037411100000000, 0.0050054500000000 ] - [ 0.0008008000000000, -0.0039279100000000, 0.0040688300000000 ] - [ -0.0007630500000000, 0.0016111500000000, 0.0034906900000000 ] - [ -0.0031150300000000, 0.0022228400000000, 0.0023866700000000 ] - [ -0.0007283300000000, -0.0048179100000000, 0.0035469300000000 ] - [ 0.0031510300000000, 0.0015542300000000, -0.0080877200000000 ] - [ 0.0014939500000000, -0.0021138800000000, -0.0032586600000000 ] - [ -0.0245188300000000, -0.0174226700000000, -0.0021912600000000 ] - [ -0.0028489800000000, 0.0033407300000000, 0.0037674200000000 ] - [ -0.0008499800000000, 0.0009113500000000, -0.0026059100000000 ] - [ -0.0012810100000000, -0.0013085500000000, -0.0100880300000000 ] - [ 0.0006311800000000, -0.0031072500000000, 0.0021849700000000 ] - [ 0.0263567900000000, 0.0150120500000000, -0.0071459600000000 ]- atom: 25 displacement: [ 0.0099996863728297, 0.0000000000000000, -0.0000791987692056 ] forces: - [ -0.0057051500000000, -0.0006707200000000, 0.0053548500000000 ] - [ -0.0003369900000000, -0.0006369400000000, -0.0008976400000000 ] - [ -0.0001692100000000, 0.0021716300000000, -0.0009362200000000 ] - [ 0.0004626200000000, -0.0003554500000000, 0.0004386500000000 ] - [ 0.0524934200000000, 0.0023043000000000, -0.0090109000000000 ] - [ -0.0003867300000000, -0.0001164900000000, 0.0003133200000000 ] - [ 0.0000899400000000, 0.0013409800000000, 0.0005857900000000 ] - [ -0.0006726800000000, 0.0002492600000000, 0.0001506600000000 ] - [ -0.0016180700000000, 0.0017296200000000, -0.0000432400000000 ] - [ 0.0006459700000000, 0.0001464500000000, -0.0003244100000000 ] - [ -0.0016795900000000, 0.0062497200000000, -0.0043425300000000 ] - [ 0.0007472900000000, -0.0006060700000000, -0.0002553000000000 ] - [ -0.0005029100000000, 0.0006311000000000, -0.0001251600000000 ] - [ -0.0010211100000000, -0.0021219900000000, -0.0089710700000000 ] - [ -0.0002775400000000, 0.0005659100000000, -0.0006305500000000 ] - [ 0.0008296100000000, -0.0005880000000000, 0.0020096500000000 ] - [ -0.0053012400000000, -0.0009760200000000, 0.0010763700000000 ] - [ -0.0008748800000000, -0.0010435700000000, -0.0029552500000000 ] - [ -0.0001818100000000, 0.0006309600000000, -0.0002879200000000 ] - [ -0.0009648100000000, 0.0007373200000000, 0.0008447700000000 ] - [ 0.0017823500000000, -0.0005428300000000, 0.0001603800000000 ] - [ 0.0018693500000000, 0.0018923600000000, -0.0014289600000000 ] - [ 0.0013593400000000, 0.0003604800000000, 0.0000203600000000 ] - [ 0.0006523300000000, -0.0010071900000000, 0.0022947700000000 ] - [ -0.1113436900000000, -0.0672955200000000, -0.0063578100000000 ] - [ 0.0011073600000000, 0.0006717900000000, -0.0005793700000000 ] - [ 0.0004525300000000, -0.0011255800000000, -0.0010313100000000 ] - [ 0.0008799400000000, -0.0003002600000000, -0.0005215900000000 ] - [ 0.0025945200000000, -0.0012464000000000, -0.0001309000000000 ] - [ -0.0004409900000000, 0.0007609900000000, 0.0009591800000000 ] - [ 0.0004961600000000, -0.0008786400000000, 0.0010403200000000 ] - [ -0.0006575300000000, 0.0008098300000000, 0.0009239000000000 ] - [ -0.0010750800000000, -0.0079961500000000, -0.0271173000000000 ] - [ 0.0005619600000000, 0.0008483100000000, -0.0008239500000000 ] - [ -0.0002334800000000, -0.0005944800000000, -0.0006096700000000 ] - [ 0.0003957500000000, 0.0005273600000000, -0.0008705000000000 ] - [ 0.0065102000000000, 0.0039560600000000, -0.0024853200000000 ] - [ 0.0010029900000000, 0.0018209600000000, 0.0013966700000000 ] - [ -0.0007834700000000, -0.0008396400000000, -0.0000496400000000 ] - [ -0.0007208200000000, -0.0003049800000000, -0.0003342200000000 ] - [ 0.0007685100000000, 0.0010421800000000, -0.0016980200000000 ] - [ 0.0005013800000000, -0.0004148400000000, 0.0006829300000000 ] - [ -0.0008867000000000, -0.0021636100000000, 0.0012135900000000 ] - [ 0.0000256100000000, 0.0008443900000000, -0.0008109900000000 ] - [ -0.0001836900000000, -0.0011642200000000, 0.0006843200000000 ] - [ -0.0008554300000000, -0.0003168200000000, 0.0007085300000000 ] - [ 0.0107282700000000, -0.0068286200000000, 0.0062236000000000 ] - [ -0.0010078900000000, 0.0008298400000000, 0.0002030400000000 ] - [ 0.0052000300000000, 0.0011169500000000, -0.0017424400000000 ] - [ 0.0052428200000000, 0.0071216300000000, 0.0051784400000000 ] - [ 0.0007503100000000, -0.0003594300000000, -0.0003726500000000 ] - [ 0.0007476500000000, -0.0009057500000000, -0.0008793300000000 ] - [ -0.0011847900000000, 0.0002362300000000, 0.0012563000000000 ] - [ -0.0027341400000000, 0.0014882400000000, 0.0033885000000000 ] - [ -0.0005665600000000, 0.0002854400000000, 0.0012612900000000 ] - [ 0.0000025100000000, 0.0004875600000000, -0.0001745200000000 ] - [ 0.0038798300000000, 0.0001378900000000, -0.0023829700000000 ] - [ 0.0016273100000000, 0.0016539000000000, 0.0008867000000000 ] - [ 0.0002819800000000, 0.0001300600000000, -0.0002451400000000 ] - [ 0.0009269300000000, 0.0008494400000000, -0.0015835400000000 ] - [ -0.0003510900000000, -0.0001523400000000, -0.0001909100000000 ] - [ 0.0076194600000000, 0.0314326900000000, 0.0262097700000000 ] - [ -0.0005689500000000, -0.0002024600000000, 0.0001616700000000 ] - [ -0.0013400900000000, -0.0011087000000000, -0.0011511300000000 ] - [ 0.0006055200000000, -0.0001499700000000, 0.0000182800000000 ] - [ 0.0017881500000000, -0.0019122500000000, 0.0025594100000000 ] - [ 0.0007569100000000, 0.0002778500000000, 0.0004200200000000 ] - [ 0.0052690600000000, -0.0009783000000000, -0.0055332000000000 ] - [ -0.0010646100000000, -0.0000374700000000, 0.0002466600000000 ] - [ -0.0010603600000000, -0.0014773300000000, 0.0009350900000000 ] - [ -0.0032942300000000, -0.0015186300000000, -0.0003281800000000 ] - [ -0.0032684400000000, 0.0019585100000000, -0.0015861400000000 ] - [ -0.0004757200000000, 0.0001197600000000, 0.0007574400000000 ] - [ -0.0001103700000000, -0.0001375900000000, -0.0002143200000000 ] - [ 0.0369811700000000, 0.0392075100000000, 0.0132780500000000 ] - [ -0.0005114200000000, -0.0017802600000000, 0.0007256500000000 ] - [ 0.0001392600000000, -0.0006785900000000, -0.0001471700000000 ] - [ 0.0006242300000000, 0.0008230500000000, 0.0003384900000000 ] - [ -0.0016246500000000, -0.0024710400000000, -0.0000525300000000 ] - [ -0.0033636300000000, -0.0044433300000000, 0.0053065400000000 ]- atom: 25 displacement: [ -0.0099996863728297, 0.0000000000000000, 0.0000791987692056 ] forces: - [ 0.0058782400000000, 0.0024349800000000, -0.0053461700000000 ] - [ 0.0003380500000000, 0.0022467900000000, 0.0009089700000000 ] - [ 0.0001706000000000, -0.0005478700000000, 0.0009066900000000 ] - [ -0.0004597300000000, 0.0019666200000000, -0.0004468900000000 ] - [ -0.0537604000000000, -0.0002664400000000, 0.0107412700000000 ] - [ -0.0004887700000000, 0.0014790400000000, 0.0001971600000000 ] - [ -0.0009594500000000, 0.0000182500000000, -0.0001087400000000 ] - [ -0.0001983800000000, 0.0011134500000000, 0.0003352200000000 ] - [ 0.0024912700000000, -0.0003534800000000, -0.0004777200000000 ] - [ 0.0002259700000000, 0.0012167300000000, -0.0001712000000000 ] - [ 0.0025988200000000, -0.0048832800000000, 0.0038240100000000 ] - [ 0.0001254000000000, 0.0019636300000000, -0.0002432700000000 ] - [ 0.0004765300000000, 0.0009988500000000, 0.0001414400000000 ] - [ 0.0010064800000000, 0.0036506600000000, 0.0088795500000000 ] - [ 0.0002796000000000, 0.0010402200000000, 0.0006170600000000 ] - [ -0.0008476900000000, 0.0022295400000000, -0.0020482300000000 ] - [ 0.0043993100000000, 0.0023029700000000, -0.0005968200000000 ] - [ -0.0000224500000000, 0.0024140000000000, 0.0035059700000000 ] - [ -0.0006870300000000, 0.0007297800000000, 0.0007678200000000 ] - [ 0.0000998400000000, 0.0006249500000000, -0.0003656200000000 ] - [ -0.0009041300000000, 0.0019260200000000, -0.0006780000000000 ] - [ -0.0009818600000000, -0.0005458300000000, 0.0009123000000000 ] - [ -0.0004642000000000, 0.0010035600000000, -0.0005269400000000 ] - [ 0.0002215600000000, 0.0023746700000000, -0.0027950700000000 ] - [ 0.1129595800000000, 0.0643856800000000, 0.0029584500000000 ] - [ 0.0003306400000000, -0.0019287900000000, -0.0007159500000000 ] - [ 0.0009851100000000, -0.0001246800000000, -0.0002364500000000 ] - [ 0.0005605100000000, -0.0009527200000000, -0.0007557400000000 ] - [ -0.0031865300000000, 0.0014927900000000, 0.0016685700000000 ] - [ -0.0001111500000000, -0.0004970400000000, 0.0005650100000000 ] - [ -0.0010691500000000, 0.0011428200000000, 0.0005067200000000 ] - [ 0.0001014900000000, -0.0005432300000000, 0.0006088900000000 ] - [ 0.0013806300000000, 0.0082441600000000, 0.0256169900000000 ] - [ -0.0000061800000000, -0.0005836600000000, -0.0007117100000000 ] - [ 0.0007785400000000, 0.0008536300000000, -0.0009044200000000 ] - [ 0.0001549300000000, -0.0002630300000000, -0.0006507400000000 ] - [ -0.0079808300000000, -0.0050863600000000, 0.0019756100000000 ] - [ -0.0026078900000000, -0.0029987600000000, -0.0017868900000000 ] - [ -0.0008188900000000, -0.0003228500000000, -0.0002950900000000 ] - [ -0.0008820300000000, -0.0008607800000000, -0.0000256500000000 ] - [ 0.0008104000000000, -0.0022498200000000, 0.0020925400000000 ] - [ 0.0010920100000000, -0.0007458300000000, -0.0003144500000000 ] - [ 0.0024753000000000, 0.0009995400000000, -0.0007818400000000 ] - [ 0.0015795200000000, -0.0020162900000000, 0.0011823000000000 ] - [ -0.0012558200000000, -0.0001037200000000, 0.0006189000000000 ] - [ -0.0005831000000000, -0.0009389100000000, 0.0005782000000000 ] - [ -0.0121281400000000, 0.0056148500000000, -0.0048565900000000 ] - [ -0.0004333900000000, -0.0020796600000000, 0.0010781700000000 ] - [ -0.0037728600000000, -0.0023760400000000, 0.0004575300000000 ] - [ -0.0038405700000000, -0.0084697300000000, -0.0065590800000000 ] - [ 0.0006877500000000, -0.0008933500000000, -0.0009006300000000 ] - [ 0.0006932700000000, -0.0003460800000000, -0.0003950700000000 ] - [ 0.0006407000000000, 0.0000006400000000, 0.0002855100000000 ] - [ 0.0021761300000000, -0.0012105300000000, -0.0018479800000000 ] - [ 0.0000006700000000, -0.0000195300000000, 0.0002786700000000 ] - [ -0.0005497400000000, -0.0002289900000000, 0.0017049000000000 ] - [ -0.0033014000000000, 0.0001385500000000, 0.0008410400000000 ] - [ -0.0010378500000000, -0.0013684300000000, -0.0024295700000000 ] - [ 0.0002674500000000, 0.0001363500000000, -0.0012699100000000 ] - [ -0.0003832300000000, -0.0005970000000000, 0.0000715800000000 ] - [ -0.0012471800000000, -0.0010214400000000, -0.0001891600000000 ] - [ -0.0090366100000000, -0.0327996800000000, -0.0267276300000000 ] - [ -0.0010328500000000, -0.0009614600000000, -0.0005180600000000 ] - [ -0.0002585300000000, -0.0000552700000000, 0.0008063700000000 ] - [ 0.0010004600000000, -0.0010225400000000, 0.0003506400000000 ] - [ -0.0001808100000000, 0.0007442600000000, -0.0021582400000000 ] - [ 0.0008437900000000, -0.0014398900000000, -0.0000483900000000 ] - [ -0.0036962700000000, -0.0002299900000000, 0.0060029500000000 ] - [ -0.0003735500000000, -0.0012323800000000, 0.0010575900000000 ] - [ -0.0003804000000000, 0.0002238900000000, 0.0003633400000000 ] - [ 0.0018220900000000, 0.0002964300000000, 0.0016305000000000 ] - [ 0.0018675400000000, -0.0032313900000000, 0.0028646200000000 ] - [ 0.0004861200000000, -0.0001338500000000, -0.0007878500000000 ] - [ 0.0001153500000000, 0.0001123900000000, 0.0001981000000000 ] - [ -0.0364105000000000, -0.0378743900000000, -0.0125287300000000 ] - [ 0.0005299500000000, 0.0017519800000000, -0.0007034400000000 ] - [ -0.0001422300000000, 0.0006625800000000, 0.0001336600000000 ] - [ -0.0006202000000000, -0.0008415700000000, -0.0003796600000000 ] - [ 0.0016326600000000, 0.0024402500000000, 0.0000736200000000 ] - [ 0.0028177500000000, 0.0042710700000000, -0.0050248200000000 ]- atom: 25 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0094885600000000, 0.0131296200000000, 0.0014970200000000 ] - [ -0.0005332700000000, -0.0021840100000000, 0.0001177400000000 ] - [ -0.0010648400000000, 0.0045672000000000, -0.0035149900000000 ] - [ 0.0007733900000000, -0.0016161200000000, -0.0000763300000000 ] - [ 0.0002735800000000, 0.1047638200000000, 0.0922296100000000 ] - [ -0.0017462800000000, -0.0021306600000000, 0.0006502100000000 ] - [ 0.0006983900000000, 0.0012559600000000, -0.0007913500000000 ] - [ -0.0005688700000000, -0.0002830200000000, -0.0009814300000000 ] - [ -0.0011075900000000, 0.0034036500000000, -0.0024209800000000 ] - [ 0.0008862800000000, -0.0006447600000000, 0.0002615400000000 ] - [ -0.0005031900000000, 0.0040000400000000, -0.0035051600000000 ] - [ 0.0010359500000000, -0.0020707200000000, -0.0001190300000000 ] - [ -0.0003871000000000, -0.0007424700000000, 0.0029088800000000 ] - [ -0.0016562800000000, -0.0091475500000000, -0.0132586900000000 ] - [ 0.0004974600000000, -0.0000375400000000, -0.0023356700000000 ] - [ -0.0000301500000000, 0.0005094100000000, 0.0004463800000000 ] - [ 0.0001407800000000, 0.0036799400000000, 0.0049905100000000 ] - [ -0.0029856500000000, -0.0014935100000000, 0.0010729900000000 ] - [ 0.0003368900000000, 0.0005414700000000, -0.0016820600000000 ] - [ -0.0006209400000000, 0.0002203000000000, -0.0003680100000000 ] - [ -0.0024434100000000, 0.0023378600000000, 0.0013020900000000 ] - [ 0.0030126600000000, -0.0004800200000000, -0.0029873500000000 ] - [ 0.0029974500000000, 0.0014893100000000, -0.0039320900000000 ] - [ 0.0010840400000000, -0.0014553100000000, 0.0028664500000000 ] - [ -0.0671138600000000, -0.1966820200000000, -0.1759432400000000 ] - [ 0.0020246400000000, 0.0025817900000000, -0.0003543600000000 ] - [ 0.0002223500000000, -0.0010586500000000, -0.0000183100000000 ] - [ 0.0010546300000000, 0.0004435900000000, 0.0003135200000000 ] - [ -0.0011137700000000, -0.0019444500000000, 0.0011011000000000 ] - [ -0.0005692900000000, 0.0013279100000000, 0.0005204500000000 ] - [ 0.0004493700000000, -0.0012166300000000, 0.0013050900000000 ] - [ -0.0011198700000000, 0.0015143500000000, 0.0014744300000000 ] - [ -0.0126397700000000, -0.0099231900000000, 0.0201665900000000 ] - [ 0.0014034800000000, 0.0016438800000000, -0.0017193400000000 ] - [ -0.0009143300000000, -0.0012710100000000, 0.0005179900000000 ] - [ 0.0002847100000000, 0.0010218500000000, -0.0002324000000000 ] - [ 0.0001199800000000, -0.0048077700000000, -0.0052232600000000 ] - [ 0.0007025200000000, 0.0018272100000000, 0.0000552200000000 ] - [ -0.0008400200000000, -0.0007877600000000, 0.0017531700000000 ] - [ -0.0007197700000000, 0.0003794800000000, 0.0004752700000000 ] - [ 0.0003279700000000, -0.0045912300000000, 0.0014797300000000 ] - [ -0.0003428100000000, 0.0008090300000000, 0.0005101000000000 ] - [ -0.0007359500000000, -0.0030612200000000, 0.0054388900000000 ] - [ 0.0001067900000000, 0.0013813700000000, -0.0010535500000000 ] - [ -0.0001755500000000, -0.0026773400000000, 0.0023940000000000 ] - [ -0.0010338300000000, 0.0003849600000000, 0.0003293600000000 ] - [ 0.0055504400000000, -0.0130796600000000, 0.0024146200000000 ] - [ -0.0021851400000000, 0.0029740200000000, -0.0005069200000000 ] - [ 0.0084968500000000, 0.0019255600000000, -0.0059969100000000 ] - [ 0.0024793000000000, 0.0019463900000000, -0.0006763500000000 ] - [ 0.0004465100000000, -0.0001582500000000, 0.0004073500000000 ] - [ 0.0009950400000000, -0.0001594400000000, 0.0001731100000000 ] - [ 0.0011728900000000, -0.0000271100000000, -0.0028608200000000 ] - [ -0.0030172300000000, 0.0031237200000000, 0.0041970300000000 ] - [ -0.0023733200000000, 0.0002514700000000, 0.0031501800000000 ] - [ 0.0003760800000000, 0.0004960100000000, -0.0004048100000000 ] - [ 0.0017150300000000, -0.0002087400000000, -0.0042517400000000 ] - [ 0.0040024100000000, 0.0037157700000000, -0.0000863500000000 ] - [ -0.0003102200000000, -0.0000784000000000, 0.0008278800000000 ] - [ 0.0005208100000000, 0.0006417800000000, -0.0007833000000000 ] - [ 0.0004827200000000, 0.0015535900000000, -0.0011982000000000 ] - [ 0.0317250100000000, 0.0381311100000000, 0.0384086500000000 ] - [ -0.0004741400000000, 0.0004166500000000, 0.0012365500000000 ] - [ -0.0014944700000000, -0.0008515900000000, 0.0002590400000000 ] - [ 0.0002936500000000, 0.0005797300000000, -0.0009201000000000 ] - [ 0.0026535100000000, -0.0019779800000000, 0.0061007600000000 ] - [ 0.0002264300000000, 0.0013515100000000, 0.0009404600000000 ] - [ 0.0039706500000000, -0.0016823700000000, -0.0016675500000000 ] - [ 0.0001298000000000, -0.0007643900000000, 0.0002143200000000 ] - [ -0.0013033500000000, -0.0007565400000000, 0.0023789700000000 ] - [ -0.0033065700000000, 0.0021664900000000, 0.0032196800000000 ] - [ 0.0001416200000000, 0.0021404400000000, -0.0026592700000000 ] - [ 0.0003373300000000, 0.0012088700000000, -0.0017276300000000 ] - [ 0.0004082300000000, -0.0013719800000000, -0.0014437900000000 ] - [ 0.0317791700000000, 0.0651986700000000, 0.0255899800000000 ] - [ 0.0011873200000000, -0.0073270000000000, 0.0023307300000000 ] - [ -0.0000729900000000, -0.0010427200000000, -0.0005314800000000 ] - [ 0.0005764700000000, 0.0010013100000000, -0.0034613500000000 ] - [ -0.0005424900000000, -0.0073814700000000, -0.0001177700000000 ] - [ -0.0115428100000000, 0.0051374900000000, 0.0117843000000000 ]- atom: 25 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0093504200000000, -0.0113825500000000, -0.0015189000000000 ] - [ 0.0005281600000000, 0.0037809400000000, -0.0001154200000000 ] - [ 0.0010503600000000, -0.0029104800000000, 0.0034826600000000 ] - [ -0.0007642000000000, 0.0032102800000000, 0.0000699100000000 ] - [ -0.0011353900000000, -0.1049189700000000, -0.0964623300000000 ] - [ 0.0008633000000000, 0.0034799200000000, -0.0001394000000000 ] - [ -0.0015617600000000, 0.0001129400000000, 0.0012772400000000 ] - [ -0.0003038300000000, 0.0016407300000000, 0.0014652500000000 ] - [ 0.0019874600000000, -0.0020316800000000, 0.0018979100000000 ] - [ -0.0000116400000000, 0.0020066200000000, -0.0007560500000000 ] - [ 0.0013641900000000, -0.0026045600000000, 0.0029771600000000 ] - [ -0.0001615800000000, 0.0034035300000000, -0.0003844800000000 ] - [ 0.0003856300000000, 0.0023777100000000, -0.0028865600000000 ] - [ 0.0016105700000000, 0.0107176900000000, 0.0131940300000000 ] - [ -0.0004990700000000, 0.0016466400000000, 0.0023089400000000 ] - [ 0.0000375600000000, 0.0010927300000000, -0.0004381200000000 ] - [ -0.0010284000000000, -0.0022978300000000, -0.0044571200000000 ] - [ 0.0021151800000000, 0.0028374600000000, -0.0005915600000000 ] - [ -0.0011998700000000, 0.0008223700000000, 0.0021561800000000 ] - [ -0.0002557500000000, 0.0011404800000000, 0.0008594900000000 ] - [ 0.0033081900000000, -0.0009546400000000, -0.0018076800000000 ] - [ -0.0021306500000000, 0.0018245600000000, 0.0024770900000000 ] - [ -0.0021009800000000, -0.0001181400000000, 0.0034140600000000 ] - [ -0.0002106000000000, 0.0028020800000000, -0.0033487900000000 ] - [ 0.0673807700000000, 0.1953801000000000, 0.1785698000000000 ] - [ -0.0005808100000000, -0.0038239000000000, -0.0009354800000000 ] - [ 0.0012137500000000, -0.0001991500000000, -0.0012556300000000 ] - [ 0.0003867700000000, -0.0016930100000000, -0.0015892600000000 ] - [ 0.0005204100000000, 0.0021931400000000, 0.0004373900000000 ] - [ 0.0000149700000000, -0.0010609200000000, 0.0010054100000000 ] - [ -0.0009930700000000, 0.0014659900000000, 0.0002269400000000 ] - [ 0.0005577500000000, -0.0012369500000000, 0.0000640400000000 ] - [ 0.0130533300000000, 0.0104094400000000, -0.0214714300000000 ] - [ -0.0008396600000000, -0.0013721500000000, 0.0001818600000000 ] - [ 0.0014568600000000, 0.0015205000000000, -0.0020326700000000 ] - [ 0.0002664300000000, -0.0007524300000000, -0.0012875800000000 ] - [ -0.0016968400000000, 0.0035748100000000, 0.0047809200000000 ] - [ -0.0022903800000000, -0.0029735600000000, -0.0004185600000000 ] - [ -0.0007616600000000, -0.0003825900000000, -0.0020985700000000 ] - [ -0.0008786100000000, -0.0015389900000000, -0.0008359400000000 ] - [ 0.0012653700000000, 0.0033922900000000, -0.0010927700000000 ] - [ 0.0019387900000000, -0.0019682100000000, -0.0001401100000000 ] - [ 0.0023151600000000, 0.0018601500000000, -0.0049831600000000 ] - [ 0.0014877400000000, -0.0025341500000000, 0.0014148800000000 ] - [ -0.0012637900000000, 0.0014086600000000, -0.0010898100000000 ] - [ -0.0004063800000000, -0.0016382500000000, 0.0009564100000000 ] - [ -0.0069209200000000, 0.0116804200000000, -0.0011141000000000 ] - [ 0.0007423200000000, -0.0042050200000000, 0.0017840900000000 ] - [ -0.0070090600000000, -0.0031738900000000, 0.0046563200000000 ] - [ -0.0010120200000000, -0.0031532100000000, -0.0005740700000000 ] - [ 0.0009899700000000, -0.0010940900000000, -0.0016790400000000 ] - [ 0.0004480900000000, -0.0010950900000000, -0.0014548600000000 ] - [ -0.0017251200000000, 0.0002729100000000, 0.0043680100000000 ] - [ 0.0024634500000000, -0.0028431100000000, -0.0026580300000000 ] - [ 0.0018020300000000, 0.0000109000000000, -0.0016007800000000 ] - [ -0.0009312300000000, -0.0002275100000000, 0.0019316200000000 ] - [ -0.0011463600000000, 0.0004597900000000, 0.0027093700000000 ] - [ -0.0034451800000000, -0.0034481300000000, -0.0014360900000000 ] - [ 0.0008587700000000, 0.0003395000000000, -0.0023342200000000 ] - [ 0.0000351500000000, -0.0003725900000000, -0.0007453600000000 ] - [ -0.0020794400000000, -0.0027155500000000, 0.0008109700000000 ] - [ -0.0338157800000000, -0.0395905800000000, -0.0394508800000000 ] - [ -0.0011252200000000, -0.0015768000000000, -0.0015873500000000 ] - [ -0.0001124100000000, -0.0003180700000000, -0.0006241800000000 ] - [ 0.0013057400000000, -0.0017498700000000, 0.0012869600000000 ] - [ -0.0010468200000000, 0.0008124300000000, -0.0057238300000000 ] - [ 0.0013771400000000, -0.0025020300000000, -0.0005601100000000 ] - [ -0.0023324100000000, 0.0005048300000000, 0.0020098400000000 ] - [ -0.0015651800000000, -0.0005022800000000, 0.0010842700000000 ] - [ -0.0001361000000000, -0.0004942800000000, -0.0010825300000000 ] - [ 0.0018422400000000, -0.0033695800000000, -0.0018999100000000 ] - [ -0.0016204400000000, -0.0033958800000000, 0.0039498300000000 ] - [ -0.0003284000000000, -0.0012165900000000, 0.0017003600000000 ] - [ -0.0004041200000000, 0.0013435800000000, 0.0014317200000000 ] - [ -0.0300056400000000, -0.0634582900000000, -0.0243538200000000 ] - [ -0.0011969700000000, 0.0072804200000000, -0.0023136100000000 ] - [ 0.0000715800000000, 0.0010215800000000, 0.0005186800000000 ] - [ -0.0005790000000000, -0.0010154400000000, 0.0034333000000000 ] - [ 0.0005464600000000, 0.0073253800000000, 0.0001391800000000 ] - [ 0.0113715500000000, -0.0052425300000000, -0.0117019400000000 ]- atom: 25 displacement: [ -0.0025063830239564, 0.0000000000000000, 0.0096808080312143 ] forces: - [ 0.0196578900000000, 0.0160084800000000, -0.0042784000000000 ] - [ 0.0000698600000000, 0.0001796200000000, 0.0020240400000000 ] - [ -0.0000151700000000, 0.0025923300000000, -0.0058064200000000 ] - [ 0.0002316000000000, 0.0001772800000000, -0.0017512500000000 ] - [ -0.0252862900000000, 0.0864783900000000, 0.1902095700000000 ] - [ -0.0009265900000000, 0.0004707600000000, 0.0026440800000000 ] - [ 0.0009505000000000, 0.0002098000000000, -0.0028823400000000 ] - [ 0.0000247300000000, 0.0001512100000000, -0.0017309000000000 ] - [ 0.0012145100000000, 0.0019010200000000, -0.0041101300000000 ] - [ 0.0000828200000000, 0.0005456100000000, -0.0000160800000000 ] - [ 0.0001972000000000, 0.0032581000000000, -0.0044198200000000 ] - [ 0.0007265400000000, -0.0001781600000000, -0.0009621900000000 ] - [ -0.0023266200000000, 0.0041657000000000, 0.0023587100000000 ] - [ -0.0034468700000000, -0.0060107700000000, -0.0081092200000000 ] - [ 0.0007635200000000, -0.0006385500000000, -0.0023812600000000 ] - [ -0.0002820900000000, 0.0016414200000000, -0.0032035000000000 ] - [ 0.0016996800000000, 0.0061730100000000, 0.0069181700000000 ] - [ -0.0035442200000000, 0.0007396200000000, 0.0073588000000000 ] - [ 0.0000864800000000, -0.0001210600000000, -0.0024671300000000 ] - [ 0.0002742200000000, 0.0001897600000000, -0.0021667400000000 ] - [ 0.0002544500000000, 0.0035427600000000, -0.0031590000000000 ] - [ 0.0022777500000000, -0.0021817200000000, -0.0027860600000000 ] - [ 0.0045028000000000, -0.0013794800000000, -0.0020894300000000 ] - [ 0.0002601700000000, 0.0017082900000000, -0.0026591600000000 ] - [ 0.0221904900000000, -0.1509569900000000, -0.2739841100000000 ] - [ 0.0006721100000000, -0.0006788200000000, -0.0024480700000000 ] - [ 0.0004195800000000, 0.0000942600000000, 0.0016102000000000 ] - [ 0.0008038900000000, 0.0002056300000000, 0.0007996400000000 ] - [ -0.0058445900000000, -0.0005770000000000, 0.0027114300000000 ] - [ -0.0000183900000000, 0.0001237400000000, 0.0000567200000000 ] - [ -0.0007750100000000, -0.0001623500000000, 0.0031597000000000 ] - [ -0.0007356300000000, 0.0006886700000000, 0.0016861600000000 ] - [ -0.0270667000000000, 0.0161848000000000, 0.0453748400000000 ] - [ 0.0008091800000000, 0.0002849100000000, -0.0021967400000000 ] - [ -0.0013600800000000, -0.0004746500000000, 0.0016321600000000 ] - [ -0.0002367400000000, 0.0003764400000000, 0.0004351500000000 ] - [ -0.0078777600000000, -0.0092687400000000, -0.0059118400000000 ] - [ -0.0010361200000000, -0.0014113600000000, -0.0033485700000000 ] - [ -0.0007378900000000, 0.0003863900000000, 0.0035964500000000 ] - [ -0.0008718000000000, 0.0002049100000000, 0.0015109600000000 ] - [ -0.0009075600000000, -0.0057865500000000, 0.0046109600000000 ] - [ -0.0004593800000000, 0.0006879700000000, 0.0000846500000000 ] - [ 0.0006825000000000, 0.0036346300000000, 0.0067914500000000 ] - [ 0.0013956400000000, -0.0010650900000000, 0.0008562700000000 ] - [ -0.0008002500000000, -0.0021734200000000, 0.0032884700000000 ] - [ -0.0006205800000000, -0.0004057300000000, 0.0008056400000000 ] - [ 0.0017919100000000, -0.0007356700000000, 0.0038818300000000 ] - [ -0.0010686300000000, 0.0001058100000000, 0.0007012100000000 ] - [ 0.0051909300000000, -0.0011172900000000, -0.0065382300000000 ] - [ -0.0015473300000000, -0.0077507900000000, -0.0083154000000000 ] - [ 0.0004947600000000, 0.0000907700000000, 0.0011785800000000 ] - [ 0.0009818200000000, 0.0004446800000000, 0.0013025400000000 ] - [ 0.0008277200000000, -0.0033566300000000, 0.0022656100000000 ] - [ -0.0011710700000000, 0.0029399700000000, 0.0029908500000000 ] - [ -0.0027086600000000, 0.0009009800000000, 0.0029380800000000 ] - [ -0.0006057000000000, 0.0000565200000000, 0.0021028200000000 ] - [ 0.0007357600000000, -0.0016941600000000, -0.0028644700000000 ] - [ 0.0046603900000000, 0.0027624200000000, -0.0025022600000000 ] - [ -0.0004596800000000, 0.0003679300000000, 0.0010237100000000 ] - [ -0.0006041300000000, -0.0002762800000000, 0.0008269300000000 ] - [ -0.0004010300000000, -0.0015178200000000, -0.0025864000000000 ] - [ 0.0226637600000000, 0.0284306300000000, 0.0079415900000000 ] - [ -0.0008173300000000, 0.0003425100000000, 0.0016726800000000 ] - [ -0.0011852900000000, 0.0000725000000000, 0.0024247200000000 ] - [ 0.0013238500000000, -0.0014119000000000, 0.0002765000000000 ] - [ 0.0013233700000000, -0.0004279100000000, 0.0038317000000000 ] - [ 0.0006832000000000, 0.0002243400000000, 0.0007833100000000 ] - [ 0.0015694500000000, -0.0028017600000000, 0.0035469400000000 ] - [ -0.0003421300000000, -0.0024463300000000, 0.0030266500000000 ] - [ -0.0010070900000000, 0.0000010700000000, 0.0028466300000000 ] - [ -0.0022129900000000, 0.0028123700000000, 0.0015730800000000 ] - [ -0.0010229600000000, -0.0037637300000000, 0.0018943800000000 ] - [ 0.0015908400000000, 0.0008090200000000, -0.0049550700000000 ] - [ 0.0007452700000000, -0.0011747300000000, -0.0024671100000000 ] - [ -0.0003421600000000, 0.0131976300000000, 0.0226694900000000 ] - [ 0.0004703100000000, 0.0002521700000000, 0.0031168600000000 ] - [ -0.0003833200000000, 0.0002727100000000, -0.0021422400000000 ] - [ 0.0001716900000000, -0.0001104100000000, -0.0059070800000000 ] - [ 0.0000968400000000, -0.0029080400000000, 0.0019435300000000 ] - [ -0.0045141200000000, 0.0078743100000000, 0.0138621300000000 ]- atom: 25 displacement: [ 0.0025063830239564, 0.0000000000000000, -0.0096808080312143 ] forces: - [ -0.0198300900000000, -0.0145577300000000, 0.0042742100000000 ] - [ -0.0000678200000000, 0.0014526800000000, -0.0020329000000000 ] - [ 0.0000004000000000, -0.0009642600000000, 0.0058143400000000 ] - [ -0.0002397400000000, 0.0014508200000000, 0.0017590100000000 ] - [ 0.0241634100000000, -0.0932587200000000, -0.2001546300000000 ] - [ 0.0000619600000000, 0.0009054400000000, -0.0021616100000000 ] - [ -0.0018266800000000, 0.0011585300000000, 0.0033924300000000 ] - [ -0.0008989000000000, 0.0012187700000000, 0.0022396600000000 ] - [ -0.0003498600000000, -0.0005426900000000, 0.0036366700000000 ] - [ 0.0007904900000000, 0.0008249400000000, -0.0004867500000000 ] - [ 0.0006622600000000, -0.0019363000000000, 0.0039885700000000 ] - [ 0.0001428200000000, 0.0015612000000000, 0.0004733800000000 ] - [ 0.0023400600000000, -0.0025529400000000, -0.0023866800000000 ] - [ 0.0034502900000000, 0.0076296300000000, 0.0081145300000000 ] - [ -0.0007581400000000, 0.0022556800000000, 0.0024024100000000 ] - [ 0.0002900900000000, -0.0000336900000000, 0.0032256900000000 ] - [ -0.0025858300000000, -0.0048474000000000, -0.0064662700000000 ] - [ 0.0026747300000000, 0.0006403700000000, -0.0068710200000000 ] - [ -0.0009750200000000, 0.0014846000000000, 0.0029843900000000 ] - [ -0.0011535400000000, 0.0011804000000000, 0.0026792400000000 ] - [ 0.0006385500000000, -0.0022007700000000, 0.0026640500000000 ] - [ -0.0014047900000000, 0.0035776900000000, 0.0023048900000000 ] - [ -0.0036156600000000, 0.0027250300000000, 0.0016118600000000 ] - [ 0.0006162200000000, -0.0003392900000000, 0.0021520100000000 ] - [ -0.0205899600000000, 0.1586497800000000, 0.2839421100000000 ] - [ 0.0007631300000000, -0.0005888700000000, 0.0011703800000000 ] - [ 0.0010191500000000, -0.0013512600000000, -0.0029023400000000 ] - [ 0.0006339100000000, -0.0014689900000000, -0.0020940200000000 ] - [ 0.0053457500000000, 0.0008516800000000, -0.0011962600000000 ] - [ -0.0005349800000000, 0.0001338700000000, 0.0014760100000000 ] - [ 0.0002415400000000, 0.0004252200000000, -0.0016524800000000 ] - [ 0.0001891700000000, -0.0004352600000000, -0.0001667800000000 ] - [ 0.0281692400000000, -0.0163856500000000, -0.0477860700000000 ] - [ -0.0002633700000000, -0.0000290500000000, 0.0006776200000000 ] - [ 0.0019216700000000, 0.0007404900000000, -0.0031704400000000 ] - [ 0.0007937200000000, -0.0001160300000000, -0.0019715800000000 ] - [ 0.0063393300000000, 0.0081520900000000, 0.0055770000000000 ] - [ -0.0005741700000000, 0.0002271000000000, 0.0029844600000000 ] - [ -0.0008536800000000, -0.0015586300000000, -0.0039721100000000 ] - [ -0.0007277600000000, -0.0013822300000000, -0.0018925500000000 ] - [ 0.0025206400000000, 0.0046664600000000, -0.0042719000000000 ] - [ 0.0020674200000000, -0.0018692200000000, 0.0002832900000000 ] - [ 0.0009561200000000, -0.0047107300000000, -0.0062921200000000 ] - [ 0.0002106200000000, -0.0001118300000000, -0.0004854200000000 ] - [ -0.0006372000000000, 0.0009274000000000, -0.0020198900000000 ] - [ -0.0008171700000000, -0.0008551500000000, 0.0004799400000000 ] - [ -0.0032592500000000, -0.0004448500000000, -0.0026557700000000 ] - [ -0.0003667700000000, -0.0013773600000000, 0.0005830900000000 ] - [ -0.0037997900000000, -0.0001419800000000, 0.0053050100000000 ] - [ 0.0029543700000000, 0.0064502100000000, 0.0070215600000000 ] - [ 0.0009489400000000, -0.0013483800000000, -0.0024731700000000 ] - [ 0.0004553300000000, -0.0017109800000000, -0.0026027700000000 ] - [ -0.0013982600000000, 0.0036409800000000, -0.0007315100000000 ] - [ 0.0006111800000000, -0.0026898100000000, -0.0014655200000000 ] - [ 0.0021504900000000, -0.0006395600000000, -0.0014230800000000 ] - [ 0.0000467000000000, 0.0002065500000000, -0.0005759100000000 ] - [ -0.0001896300000000, 0.0019658900000000, 0.0013634300000000 ] - [ -0.0041206500000000, -0.0025144200000000, 0.0009740000000000 ] - [ 0.0010197500000000, -0.0001035400000000, -0.0025712800000000 ] - [ 0.0011631200000000, 0.0005400700000000, -0.0023685000000000 ] - [ -0.0012064900000000, 0.0003417000000000, 0.0022314900000000 ] - [ -0.0244185800000000, -0.0297846700000000, -0.0081768600000000 ] - [ -0.0007881700000000, -0.0015178200000000, -0.0020542400000000 ] - [ -0.0004160000000000, -0.0012468000000000, -0.0028103800000000 ] - [ 0.0002767200000000, 0.0002404100000000, 0.0000988300000000 ] - [ 0.0002782600000000, -0.0007446200000000, -0.0034763300000000 ] - [ 0.0009132600000000, -0.0014040200000000, -0.0004249000000000 ] - [ 0.0000142100000000, 0.0016613200000000, -0.0031932100000000 ] - [ -0.0011052900000000, 0.0011980200000000, -0.0017465700000000 ] - [ -0.0004308200000000, -0.0012646400000000, -0.0015809800000000 ] - [ 0.0007928200000000, -0.0040269200000000, -0.0002919600000000 ] - [ -0.0004280800000000, 0.0024827800000000, -0.0005946900000000 ] - [ -0.0015994300000000, -0.0008367100000000, 0.0049779200000000 ] - [ -0.0007525500000000, 0.0011670800000000, 0.0024817200000000 ] - [ 0.0002958500000000, -0.0133414500000000, -0.0228195000000000 ] - [ -0.0004679100000000, -0.0002549300000000, -0.0031396500000000 ] - [ 0.0003861300000000, -0.0002903100000000, 0.0021491700000000 ] - [ -0.0001663900000000, 0.0000939300000000, 0.0059456900000000 ] - [ -0.0000762300000000, 0.0029271300000000, -0.0019425000000000 ] - [ 0.0043848600000000, -0.0079754800000000, -0.0138869400000000 ]- atom: 29 displacement: [ 0.0099996863728297, 0.0000000000000000, -0.0000791987692056 ] forces: - [ 0.0977644000000000, -0.0456511300000000, -0.0118794900000000 ] - [ 0.0003113500000000, 0.0015139500000000, -0.0010267300000000 ] - [ -0.0000916000000000, 0.0000929100000000, 0.0023569600000000 ] - [ 0.0000077600000000, 0.0013349500000000, 0.0012576100000000 ] - [ -0.0134067900000000, -0.0040065900000000, 0.0118488300000000 ] - [ -0.0004237000000000, 0.0012946800000000, 0.0000137000000000 ] - [ -0.0014934100000000, 0.0004232700000000, 0.0016935200000000 ] - [ -0.0004268400000000, 0.0010103700000000, 0.0010404500000000 ] - [ 0.1841019900000000, -0.0059183700000000, -0.1474545200000000 ] - [ 0.0007624800000000, 0.0015086000000000, -0.0013797200000000 ] - [ 0.0001895900000000, -0.0004287300000000, 0.0019324100000000 ] - [ 0.0000520600000000, 0.0008911800000000, 0.0006225000000000 ] - [ -0.0025565400000000, 0.0018843500000000, -0.0003907400000000 ] - [ -0.0061060900000000, 0.0097834100000000, -0.0153975400000000 ] - [ -0.0003300400000000, 0.0006176700000000, 0.0010679600000000 ] - [ 0.0001505300000000, 0.0011866500000000, 0.0022414500000000 ] - [ 0.0087779000000000, 0.0052353600000000, -0.0017317300000000 ] - [ 0.0038599900000000, -0.0006822800000000, -0.0026248000000000 ] - [ -0.0011417900000000, 0.0000525000000000, 0.0011227300000000 ] - [ -0.0005345400000000, 0.0022220700000000, 0.0025363100000000 ] - [ -0.0076743100000000, 0.0058175800000000, -0.0019803800000000 ] - [ -0.0024779800000000, 0.0003279300000000, -0.0019538600000000 ] - [ -0.0002949200000000, 0.0006191400000000, 0.0010449100000000 ] - [ -0.0000158700000000, 0.0005023100000000, 0.0009475900000000 ] - [ 0.0035714200000000, -0.0014380700000000, -0.0056759500000000 ] - [ 0.0005560500000000, -0.0009182800000000, -0.0004132600000000 ] - [ 0.0014979100000000, 0.0000885200000000, -0.0009817100000000 ] - [ 0.0003358600000000, -0.0014710600000000, -0.0012259400000000 ] - [ -0.4056511600000000, 0.1131074100000000, 0.2352787700000000 ] - [ -0.0007903000000000, -0.0002814800000000, 0.0013590300000000 ] - [ 0.0002213600000000, 0.0003611000000000, -0.0005298000000000 ] - [ 0.0001466400000000, -0.0001540300000000, 0.0000637900000000 ] - [ 0.0616208000000000, -0.0008676200000000, -0.0246436000000000 ] - [ 0.0000950000000000, -0.0005833300000000, -0.0003516000000000 ] - [ 0.0011424800000000, 0.0006844900000000, -0.0020805100000000 ] - [ 0.0003383500000000, 0.0000146100000000, -0.0012794500000000 ] - [ -0.0014914200000000, -0.0217966100000000, -0.0169070600000000 ] - [ -0.0017823300000000, -0.0004613800000000, 0.0003929200000000 ] - [ -0.0009241100000000, 0.0003929000000000, -0.0011534800000000 ] - [ -0.0012929700000000, -0.0016711200000000, -0.0012595800000000 ] - [ 0.0203384200000000, -0.0299111200000000, 0.0133930100000000 ] - [ 0.0016183300000000, -0.0013603400000000, 0.0013858500000000 ] - [ 0.0013588300000000, 0.0002354900000000, -0.0020314200000000 ] - [ 0.0008443700000000, -0.0004517800000000, -0.0006076800000000 ] - [ -0.0021272400000000, 0.0123144000000000, -0.0285414100000000 ] - [ -0.0004312000000000, -0.0017576000000000, 0.0012841300000000 ] - [ -0.0012398700000000, 0.0005647100000000, -0.0012040300000000 ] - [ -0.0006020800000000, -0.0006324600000000, 0.0001298500000000 ] - [ -0.0017599700000000, -0.0033885900000000, -0.0022231900000000 ] - [ -0.0001912700000000, 0.0008532700000000, 0.0002421900000000 ] - [ 0.0009999400000000, 0.0000321700000000, -0.0009158900000000 ] - [ 0.0004097200000000, -0.0027398400000000, -0.0032576400000000 ] - [ 0.0030707700000000, -0.0015030000000000, 0.0006318100000000 ] - [ 0.0030903400000000, -0.0015498500000000, 0.0027760500000000 ] - [ 0.0003166800000000, 0.0001026600000000, -0.0001764600000000 ] - [ 0.0003172600000000, -0.0002378500000000, -0.0002584800000000 ] - [ -0.0017069800000000, 0.0031155800000000, 0.0022514500000000 ] - [ -0.0017161000000000, -0.0035595900000000, 0.0034197000000000 ] - [ 0.0008502300000000, 0.0003911200000000, -0.0015783700000000 ] - [ 0.0008474700000000, -0.0000810300000000, -0.0020475200000000 ] - [ -0.0004884400000000, -0.0010005500000000, 0.0000123000000000 ] - [ 0.0080645300000000, 0.0037498800000000, 0.0027728300000000 ] - [ -0.0010158900000000, -0.0008679600000000, -0.0006580000000000 ] - [ 0.0003419200000000, -0.0016329400000000, -0.0028280300000000 ] - [ 0.0014747400000000, -0.0013977400000000, 0.0010754100000000 ] - [ 0.0497672000000000, -0.0239011500000000, -0.0252491500000000 ] - [ 0.0009559600000000, -0.0005535800000000, -0.0005422100000000 ] - [ 0.0004970000000000, 0.0002561700000000, -0.0013160300000000 ] - [ 0.0006341800000000, -0.0043404000000000, 0.0055342500000000 ] - [ 0.0029086200000000, -0.0020915800000000, 0.0020640700000000 ] - [ -0.0000653300000000, -0.0008706900000000, -0.0001119200000000 ] - [ -0.0007227600000000, -0.0000317600000000, -0.0001372600000000 ] - [ 0.0107431700000000, -0.0061098400000000, -0.0033210100000000 ] - [ 0.0016281400000000, 0.0021550700000000, -0.0001278200000000 ] - [ -0.0019750500000000, 0.0012186300000000, 0.0060172500000000 ] - [ -0.0002070500000000, -0.0006177100000000, 0.0006391000000000 ] - [ -0.0014106400000000, 0.0009923500000000, -0.0007156200000000 ] - [ -0.0121763100000000, 0.0002369000000000, 0.0096818200000000 ] - [ 0.0005635300000000, 0.0013574300000000, 0.0004088200000000 ] - [ -0.0004023700000000, -0.0016246900000000, -0.0003707600000000 ]- atom: 29 displacement: [ -0.0099996863728297, 0.0000000000000000, 0.0000791987692056 ] forces: - [ -0.1039336100000000, 0.0527869900000000, 0.0140747900000000 ] - [ -0.0003167900000000, 0.0000912500000000, 0.0010259000000000 ] - [ 0.0000921700000000, 0.0015237500000000, -0.0023638800000000 ] - [ -0.0000076800000000, 0.0002787300000000, -0.0012590800000000 ] - [ 0.0125204300000000, 0.0053669800000000, -0.0113713300000000 ] - [ -0.0004500600000000, 0.0000689100000000, 0.0004839200000000 ] - [ 0.0006182700000000, 0.0009390500000000, -0.0012026000000000 ] - [ -0.0004463000000000, 0.0003527900000000, -0.0005476900000000 ] - [ -0.1764666100000000, 0.0073282200000000, 0.1376135300000000 ] - [ 0.0001120600000000, -0.0001457600000000, 0.0008804100000000 ] - [ 0.0006826400000000, 0.0017985200000000, -0.0024343200000000 ] - [ 0.0008227600000000, 0.0004715600000000, -0.0011201100000000 ] - [ 0.0025819600000000, -0.0002733800000000, 0.0003853100000000 ] - [ 0.0061650900000000, -0.0081237300000000, 0.0153620900000000 ] - [ 0.0003306700000000, 0.0009963700000000, -0.0010711600000000 ] - [ -0.0001516000000000, 0.0004286500000000, -0.0022421600000000 ] - [ -0.0096941800000000, -0.0038593200000000, 0.0022629700000000 ] - [ -0.0047437400000000, 0.0019993800000000, 0.0031610500000000 ] - [ 0.0002708300000000, 0.0013111200000000, -0.0006310500000000 ] - [ -0.0003392100000000, -0.0008525500000000, -0.0020352300000000 ] - [ 0.0085612200000000, -0.0044382000000000, 0.0014809500000000 ] - [ 0.0033301400000000, 0.0010579100000000, 0.0014554800000000 ] - [ 0.0011723200000000, 0.0007452000000000, -0.0015456800000000 ] - [ 0.0008891800000000, 0.0008627000000000, -0.0014437300000000 ] - [ -0.0021440900000000, 0.0002019400000000, 0.0044363600000000 ] - [ 0.0008855200000000, -0.0003379000000000, -0.0008738700000000 ] - [ -0.0000575200000000, -0.0013465800000000, -0.0002968000000000 ] - [ 0.0011067600000000, 0.0002174200000000, -0.0000569000000000 ] - [ 0.4053166200000000, -0.1183523700000000, -0.2264563600000000 ] - [ 0.0002377400000000, 0.0005468800000000, 0.0001701500000000 ] - [ -0.0007752900000000, -0.0000994100000000, 0.0020594700000000 ] - [ -0.0007010500000000, 0.0004178300000000, 0.0014651500000000 ] - [ -0.0623076700000000, 0.0012643200000000, 0.0235208800000000 ] - [ 0.0004621100000000, 0.0008498600000000, -0.0011774900000000 ] - [ -0.0005900400000000, -0.0004224400000000, 0.0005551600000000 ] - [ 0.0002145200000000, 0.0002483500000000, -0.0002471300000000 ] - [ 0.0000448400000000, 0.0207259800000000, 0.0165778900000000 ] - [ 0.0001902200000000, -0.0007015300000000, -0.0007646300000000 ] - [ -0.0006758300000000, -0.0015621200000000, 0.0007870300000000 ] - [ -0.0003096900000000, 0.0005012200000000, 0.0008911000000000 ] - [ -0.0187852800000000, 0.0290431900000000, -0.0131453200000000 ] - [ -0.0000069300000000, 0.0001928900000000, -0.0010130400000000 ] - [ 0.0002385400000000, -0.0014057400000000, 0.0024081700000000 ] - [ 0.0007568600000000, -0.0007159100000000, 0.0009748900000000 ] - [ 0.0003741800000000, -0.0137064900000000, 0.0299134900000000 ] - [ -0.0010107800000000, 0.0005007700000000, 0.0000027500000000 ] - [ -0.0001969300000000, -0.0018275500000000, 0.0024962300000000 ] - [ -0.0008369900000000, -0.0006225400000000, 0.0011535600000000 ] - [ 0.0032164100000000, 0.0021466000000000, 0.0009433700000000 ] - [ 0.0016273300000000, -0.0021018900000000, -0.0015620000000000 ] - [ 0.0004370000000000, -0.0012939100000000, -0.0003662900000000 ] - [ 0.0010261400000000, 0.0014727900000000, 0.0019562100000000 ] - [ -0.0036283000000000, 0.0017708300000000, 0.0008920100000000 ] - [ -0.0036428000000000, 0.0017977300000000, -0.0012427200000000 ] - [ -0.0008722000000000, 0.0001601000000000, 0.0017074000000000 ] - [ -0.0008704700000000, 0.0005002700000000, 0.0017862000000000 ] - [ 0.0022510700000000, -0.0028621700000000, -0.0037897300000000 ] - [ 0.0022235900000000, 0.0038373100000000, -0.0049603400000000 ] - [ -0.0002982900000000, -0.0001268500000000, 0.0000539300000000 ] - [ -0.0002936100000000, 0.0003420200000000, 0.0005181700000000 ] - [ -0.0011162700000000, -0.0001687800000000, -0.0003824300000000 ] - [ -0.0096947000000000, -0.0049653600000000, -0.0031092900000000 ] - [ -0.0005838100000000, -0.0002987000000000, 0.0002928200000000 ] - [ -0.0019379700000000, 0.0004633200000000, 0.0024612100000000 ] - [ 0.0001204600000000, 0.0002296900000000, -0.0007053000000000 ] - [ -0.0474524600000000, 0.0222626200000000, 0.0250270700000000 ] - [ 0.0006432600000000, -0.0006135800000000, 0.0009130200000000 ] - [ 0.0011050800000000, -0.0014292000000000, 0.0016868300000000 ] - [ -0.0020828000000000, 0.0030961900000000, -0.0042674100000000 ] - [ -0.0043207700000000, 0.0008246600000000, -0.0007974700000000 ] - [ -0.0013764500000000, -0.0003844000000000, 0.0013991200000000 ] - [ -0.0007170400000000, -0.0012253300000000, 0.0014209900000000 ] - [ -0.0108017400000000, 0.0061412700000000, 0.0033056400000000 ] - [ -0.0016289000000000, -0.0021904100000000, 0.0001082700000000 ] - [ 0.0019685100000000, -0.0012455600000000, -0.0060304400000000 ] - [ 0.0001943200000000, 0.0006002900000000, -0.0006343300000000 ] - [ 0.0014160300000000, -0.0010114500000000, 0.0007152800000000 ] - [ 0.0121814600000000, -0.0002890300000000, -0.0096202600000000 ] - [ -0.0005643900000000, -0.0013830700000000, -0.0004057900000000 ] - [ 0.0004425900000000, 0.0016188100000000, 0.0003871700000000 ]- atom: 29 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0499323500000000, 0.0835170700000000, 0.0108186400000000 ] - [ -0.0002276500000000, -0.0023217300000000, 0.0002487800000000 ] - [ -0.0000013900000000, 0.0020676800000000, -0.0003002300000000 ] - [ -0.0000373900000000, -0.0001015100000000, -0.0003751000000000 ] - [ 0.0017671700000000, 0.0029400500000000, 0.0014981600000000 ] - [ -0.0011463700000000, -0.0008372000000000, 0.0002020400000000 ] - [ 0.0003671500000000, 0.0016308900000000, 0.0003325200000000 ] - [ -0.0006190300000000, -0.0001298900000000, -0.0004806400000000 ] - [ -0.0099730500000000, 0.0467172200000000, -0.0009248600000000 ] - [ 0.0010679800000000, -0.0012733300000000, 0.0002094500000000 ] - [ 0.0000074000000000, 0.0016481600000000, -0.0009331000000000 ] - [ 0.0007608500000000, 0.0000009000000000, -0.0001221700000000 ] - [ -0.0020793200000000, -0.0025282100000000, 0.0011018000000000 ] - [ 0.0053600800000000, -0.0010360800000000, 0.0046381200000000 ] - [ 0.0000431500000000, 0.0004577400000000, -0.0002539500000000 ] - [ -0.0000882500000000, 0.0008561600000000, -0.0004982800000000 ] - [ -0.0043067300000000, -0.0041905300000000, -0.0032249500000000 ] - [ -0.0031134300000000, -0.0031618300000000, 0.0062392000000000 ] - [ -0.0008347100000000, 0.0005799400000000, 0.0002843400000000 ] - [ -0.0002147400000000, 0.0002465600000000, -0.0004305200000000 ] - [ 0.0055053700000000, -0.0038039300000000, -0.0003766600000000 ] - [ 0.0003434400000000, -0.0006283000000000, -0.0012425800000000 ] - [ 0.0009568800000000, 0.0006250800000000, -0.0006672200000000 ] - [ 0.0004950400000000, 0.0005124500000000, -0.0001592000000000 ] - [ -0.0006641800000000, -0.0027035400000000, -0.0017385400000000 ] - [ 0.0013514700000000, 0.0005673200000000, -0.0004848600000000 ] - [ -0.0002936200000000, -0.0019692700000000, -0.0012041000000000 ] - [ 0.0014021600000000, 0.0007463500000000, 0.0001136700000000 ] - [ 0.1179851600000000, -0.1581070400000000, -0.0199638900000000 ] - [ -0.0006886400000000, 0.0016623300000000, 0.0008797700000000 ] - [ -0.0000472800000000, -0.0003912800000000, 0.0009139700000000 ] - [ -0.0005623100000000, 0.0005990500000000, 0.0009577700000000 ] - [ 0.0013400500000000, -0.0097799600000000, -0.0023025100000000 ] - [ 0.0009903600000000, 0.0014996200000000, -0.0011721700000000 ] - [ -0.0002766900000000, -0.0005038800000000, -0.0004343500000000 ] - [ 0.0003946100000000, 0.0005399800000000, -0.0005960900000000 ] - [ -0.0158918600000000, 0.0224012500000000, 0.0261473900000000 ] - [ 0.0006166200000000, 0.0009876100000000, -0.0010103500000000 ] - [ -0.0004105000000000, -0.0009407500000000, -0.0008907600000000 ] - [ -0.0009019700000000, 0.0001181800000000, 0.0006202300000000 ] - [ -0.0257911000000000, 0.0214679400000000, -0.0109429900000000 ] - [ 0.0007406200000000, 0.0011442600000000, 0.0006133300000000 ] - [ 0.0000769400000000, -0.0014306200000000, 0.0014405700000000 ] - [ 0.0008796000000000, -0.0002054700000000, -0.0000124100000000 ] - [ 0.0072645000000000, -0.0108814200000000, -0.0140154200000000 ] - [ -0.0014387000000000, 0.0008815000000000, 0.0002917700000000 ] - [ 0.0000128700000000, -0.0020306700000000, 0.0014662800000000 ] - [ -0.0011185500000000, 0.0002593200000000, 0.0002869400000000 ] - [ 0.0021004100000000, 0.0023612100000000, 0.0026261300000000 ] - [ 0.0008100000000000, -0.0007795400000000, -0.0042311900000000 ] - [ 0.0010751200000000, -0.0002719400000000, -0.0006257900000000 ] - [ 0.0008802500000000, -0.0005017700000000, 0.0001999000000000 ] - [ -0.0019499100000000, 0.0010517100000000, 0.0014741800000000 ] - [ -0.0019228700000000, 0.0010591600000000, 0.0005891600000000 ] - [ -0.0006451700000000, 0.0002386600000000, 0.0011129600000000 ] - [ -0.0003063300000000, 0.0002406200000000, 0.0008752300000000 ] - [ 0.0040124200000000, 0.0060298600000000, 0.0000485900000000 ] - [ -0.0026901100000000, 0.0059407700000000, -0.0042960200000000 ] - [ 0.0004848300000000, 0.0001818400000000, -0.0007724500000000 ] - [ 0.0000198900000000, 0.0001835200000000, -0.0003682200000000 ] - [ 0.0003890000000000, 0.0014287700000000, 0.0005084000000000 ] - [ -0.0033142400000000, -0.0026397900000000, -0.0027662700000000 ] - [ -0.0003850400000000, 0.0000777300000000, 0.0000660500000000 ] - [ -0.0017215900000000, -0.0007526400000000, 0.0005894500000000 ] - [ 0.0002146300000000, 0.0012828100000000, -0.0008499100000000 ] - [ -0.0262127900000000, 0.0000132500000000, 0.0146131500000000 ] - [ 0.0004730300000000, -0.0000805900000000, 0.0002735900000000 ] - [ 0.0013346800000000, -0.0012277500000000, 0.0003714800000000 ] - [ -0.0022565700000000, 0.0029655400000000, -0.0024934000000000 ] - [ -0.0007129900000000, -0.0009556300000000, 0.0025274000000000 ] - [ -0.0014446400000000, -0.0001212400000000, 0.0008808000000000 ] - [ -0.0007187500000000, -0.0008367600000000, 0.0003994300000000 ] - [ -0.0017464900000000, -0.0000660500000000, 0.0049127100000000 ] - [ 0.0004937900000000, -0.0030059100000000, -0.0030119000000000 ] - [ 0.0040949400000000, 0.0014560200000000, -0.0054461300000000 ] - [ -0.0012251100000000, -0.0011700500000000, 0.0016051900000000 ] - [ 0.0006349100000000, -0.0022879500000000, 0.0005520700000000 ] - [ 0.0013481100000000, 0.0039721900000000, -0.0056835400000000 ] - [ -0.0006266700000000, -0.0026556700000000, -0.0005092900000000 ] - [ 0.0004435600000000, 0.0031514200000000, 0.0022813900000000 ]- atom: 29 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0464544100000000, -0.0805632600000000, -0.0097300000000000 ] - [ 0.0002283300000000, 0.0039368000000000, -0.0002459900000000 ] - [ -0.0000001500000000, -0.0004488800000000, 0.0002779800000000 ] - [ 0.0000386700000000, 0.0017143900000000, 0.0003684900000000 ] - [ -0.0026162000000000, -0.0015676300000000, -0.0009900600000000 ] - [ 0.0002709500000000, 0.0021990000000000, 0.0002960300000000 ] - [ -0.0012368700000000, -0.0002717900000000, 0.0001479600000000 ] - [ -0.0002549400000000, 0.0014962200000000, 0.0009755100000000 ] - [ 0.0094268900000000, -0.0456852200000000, 0.0019219000000000 ] - [ -0.0001983200000000, 0.0026384100000000, -0.0006956300000000 ] - [ 0.0008681900000000, -0.0002759700000000, 0.0004217000000000 ] - [ 0.0001148000000000, 0.0013623800000000, -0.0003811100000000 ] - [ 0.0020725200000000, 0.0041416300000000, -0.0010846000000000 ] - [ -0.0053511700000000, 0.0025672600000000, -0.0045456100000000 ] - [ -0.0000402900000000, 0.0011612400000000, 0.0002450100000000 ] - [ 0.0000873700000000, 0.0007542000000000, 0.0004850300000000 ] - [ 0.0034005400000000, 0.0055543300000000, 0.0037170900000000 ] - [ 0.0022388100000000, 0.0045299800000000, -0.0057637300000000 ] - [ -0.0000292400000000, 0.0007911400000000, 0.0002035300000000 ] - [ -0.0006603900000000, 0.0011087700000000, 0.0009146900000000 ] - [ -0.0046290600000000, 0.0051457300000000, -0.0001403900000000 ] - [ 0.0005558100000000, 0.0019894500000000, 0.0007540500000000 ] - [ -0.0000763600000000, 0.0007416500000000, 0.0001584100000000 ] - [ 0.0003817100000000, 0.0008514800000000, -0.0003434700000000 ] - [ 0.0020925100000000, 0.0014327200000000, 0.0004493300000000 ] - [ 0.0000904100000000, -0.0018221000000000, -0.0008001300000000 ] - [ 0.0017362300000000, 0.0007139500000000, -0.0000691300000000 ] - [ 0.0000364000000000, -0.0020053100000000, -0.0013996600000000 ] - [ -0.1131048600000000, 0.1568002900000000, 0.0185968000000000 ] - [ 0.0001375900000000, -0.0014000800000000, 0.0006420600000000 ] - [ -0.0005097000000000, 0.0006529000000000, 0.0006225400000000 ] - [ 0.0000062700000000, -0.0003352400000000, 0.0005741400000000 ] - [ -0.0007667000000000, 0.0099977200000000, 0.0007328200000000 ] - [ -0.0004362700000000, -0.0012341200000000, -0.0003578900000000 ] - [ 0.0008244800000000, 0.0007640000000000, -0.0010824300000000 ] - [ 0.0001583300000000, -0.0002777900000000, -0.0009290300000000 ] - [ 0.0140094700000000, -0.0232524300000000, -0.0260446600000000 ] - [ -0.0022159700000000, -0.0021562800000000, 0.0006437400000000 ] - [ -0.0011923000000000, -0.0002348100000000, 0.0005360600000000 ] - [ -0.0006926800000000, -0.0012819800000000, -0.0009874500000000 ] - [ 0.0269080100000000, -0.0223368900000000, 0.0110608300000000 ] - [ 0.0008484400000000, -0.0023135500000000, -0.0002555900000000 ] - [ 0.0015163100000000, 0.0002508500000000, -0.0010487400000000 ] - [ 0.0007198700000000, -0.0009626700000000, 0.0003840400000000 ] - [ -0.0087433600000000, 0.0094500500000000, 0.0154783900000000 ] - [ -0.0000007400000000, -0.0021354300000000, 0.0009884000000000 ] - [ -0.0014477500000000, 0.0007606800000000, -0.0001679300000000 ] - [ -0.0003217300000000, -0.0015154500000000, 0.0010008700000000 ] - [ -0.0006503800000000, -0.0036068500000000, -0.0039017500000000 ] - [ 0.0006310700000000, -0.0004800600000000, 0.0029509100000000 ] - [ 0.0003584800000000, -0.0009964700000000, -0.0006568400000000 ] - [ 0.0005619300000000, -0.0007428100000000, -0.0014737200000000 ] - [ 0.0013865600000000, -0.0007883000000000, 0.0000536500000000 ] - [ 0.0013546300000000, -0.0007806400000000, 0.0009273600000000 ] - [ 0.0000872800000000, 0.0000229500000000, 0.0004228500000000 ] - [ -0.0002507600000000, 0.0000250500000000, 0.0006573000000000 ] - [ -0.0033982200000000, -0.0056876000000000, -0.0015601600000000 ] - [ 0.0033446300000000, -0.0057763200000000, 0.0027825500000000 ] - [ 0.0000618500000000, 0.0000786800000000, -0.0007466300000000 ] - [ 0.0005314900000000, 0.0000806200000000, -0.0011536700000000 ] - [ -0.0019845300000000, -0.0025914900000000, -0.0008754700000000 ] - [ 0.0016953200000000, 0.0014663600000000, 0.0023726700000000 ] - [ -0.0012158400000000, -0.0012481500000000, -0.0004310600000000 ] - [ 0.0001197200000000, -0.0004083900000000, -0.0009439900000000 ] - [ 0.0013848500000000, -0.0024496400000000, 0.0012105100000000 ] - [ 0.0279424800000000, -0.0010005800000000, -0.0142950800000000 ] - [ 0.0011255200000000, -0.0010891400000000, 0.0001021400000000 ] - [ 0.0002682200000000, 0.0000546300000000, 0.0000046900000000 ] - [ 0.0008159300000000, -0.0041991700000000, 0.0037521300000000 ] - [ -0.0007433000000000, -0.0002870800000000, -0.0012621600000000 ] - [ -0.0000019000000000, -0.0011365400000000, 0.0004115400000000 ] - [ -0.0007209300000000, -0.0004195600000000, 0.0008859200000000 ] - [ 0.0016505400000000, 0.0001263600000000, -0.0049136300000000 ] - [ -0.0005031800000000, 0.0029893000000000, 0.0030333400000000 ] - [ -0.0040615200000000, -0.0014582600000000, 0.0054009400000000 ] - [ 0.0012276000000000, 0.0011476100000000, -0.0016106500000000 ] - [ -0.0006257200000000, 0.0022751100000000, -0.0005462600000000 ] - [ -0.0012693000000000, -0.0040178300000000, 0.0056394200000000 ] - [ 0.0006255800000000, 0.0026322500000000, 0.0005017300000000 ] - [ -0.0004464000000000, -0.0031643300000000, -0.0022727700000000 ]- atom: 29 displacement: [ -0.0025063830239564, 0.0000000000000000, 0.0096808080312143 ] forces: - [ -0.0416567400000000, 0.0253939400000000, 0.0461048400000000 ] - [ 0.0000993100000000, 0.0004220200000000, 0.0029849900000000 ] - [ 0.0001294900000000, 0.0011465600000000, -0.0047443600000000 ] - [ 0.0000819000000000, 0.0005655800000000, -0.0025890400000000 ] - [ 0.0058895400000000, 0.0024267500000000, -0.0066891100000000 ] - [ -0.0008847100000000, 0.0003789200000000, 0.0014500400000000 ] - [ 0.0007773400000000, -0.0003617500000000, -0.0035830700000000 ] - [ -0.0000383600000000, 0.0005144800000000, -0.0015100200000000 ] - [ -0.1695835500000000, -0.0023609100000000, 0.2090324300000000 ] - [ -0.0002987500000000, 0.0000693100000000, 0.0022688300000000 ] - [ 0.0014445600000000, 0.0020095700000000, -0.0040106400000000 ] - [ 0.0010904100000000, 0.0007458900000000, -0.0022713900000000 ] - [ -0.0018292500000000, -0.0006776500000000, 0.0032794700000000 ] - [ 0.0015733200000000, -0.0047777000000000, 0.0156041900000000 ] - [ 0.0006034600000000, 0.0012181100000000, -0.0025879500000000 ] - [ -0.0002390100000000, 0.0003453000000000, -0.0041077700000000 ] - [ -0.0109470800000000, -0.0073925800000000, 0.0004599700000000 ] - [ -0.0025557400000000, 0.0058137200000000, 0.0030865400000000 ] - [ 0.0012236300000000, 0.0013649000000000, -0.0022436100000000 ] - [ -0.0000031100000000, -0.0010002900000000, -0.0031404600000000 ] - [ 0.0004208900000000, -0.0009026600000000, 0.0034536600000000 ] - [ 0.0012745400000000, -0.0004603300000000, 0.0039435800000000 ] - [ 0.0017096800000000, 0.0008800800000000, -0.0028894800000000 ] - [ 0.0012480500000000, 0.0014149400000000, -0.0031500700000000 ] - [ -0.0008435300000000, -0.0001062900000000, 0.0023366400000000 ] - [ 0.0009450700000000, -0.0007931800000000, -0.0013629100000000 ] - [ 0.0007984700000000, -0.0002878700000000, 0.0019152100000000 ] - [ 0.0009744200000000, 0.0002606900000000, 0.0004683700000000 ] - [ 0.3159777000000000, -0.0481404500000000, -0.3220867900000000 ] - [ 0.0004138000000000, 0.0003472400000000, -0.0009074300000000 ] - [ -0.0016312100000000, 0.0002140000000000, 0.0033224300000000 ] - [ -0.0010474800000000, 0.0003880300000000, 0.0022642100000000 ] - [ -0.0385997600000000, 0.0019074700000000, 0.0059589600000000 ] - [ 0.0007112000000000, 0.0007012800000000, -0.0020980300000000 ] - [ -0.0011927700000000, -0.0003195600000000, 0.0018970200000000 ] - [ -0.0002281700000000, -0.0000001600000000, 0.0005294200000000 ] - [ -0.0150284500000000, 0.0374958100000000, 0.0244203500000000 ] - [ -0.0010865000000000, -0.0017853700000000, -0.0016400500000000 ] - [ -0.0011304300000000, -0.0010624000000000, 0.0028773100000000 ] - [ -0.0002687900000000, 0.0007857600000000, 0.0017401700000000 ] - [ 0.0084942500000000, -0.0051903100000000, -0.0075664400000000 ] - [ -0.0000633700000000, 0.0009362800000000, -0.0022723000000000 ] - [ -0.0001184800000000, -0.0019757600000000, 0.0041480000000000 ] - [ 0.0009010100000000, -0.0013854100000000, 0.0021189700000000 ] - [ -0.0252826100000000, -0.0237518800000000, 0.0474857700000000 ] - [ -0.0008552300000000, 0.0005657500000000, -0.0009618800000000 ] - [ -0.0004266500000000, -0.0021590500000000, 0.0035381100000000 ] - [ -0.0008449700000000, -0.0011365600000000, 0.0019429400000000 ] - [ 0.0038965300000000, 0.0033656600000000, 0.0026293300000000 ] - [ 0.0014336500000000, -0.0045035900000000, 0.0007608800000000 ] - [ -0.0002461600000000, -0.0019141900000000, 0.0005285800000000 ] - [ 0.0012879300000000, 0.0021809400000000, 0.0023020500000000 ] - [ 0.0008185000000000, 0.0003687100000000, -0.0020894300000000 ] - [ -0.0012619200000000, 0.0012274500000000, -0.0026111700000000 ] - [ -0.0013981800000000, 0.0002445700000000, 0.0027272200000000 ] - [ -0.0013194600000000, 0.0005558800000000, 0.0027466800000000 ] - [ 0.0047811900000000, 0.0027720800000000, -0.0046472100000000 ] - [ 0.0036470200000000, 0.0002966000000000, -0.0049334700000000 ] - [ -0.0010881400000000, -0.0003109200000000, 0.0011982100000000 ] - [ -0.0006383200000000, 0.0001953800000000, 0.0013129600000000 ] - [ -0.0002955100000000, -0.0001560400000000, -0.0010898500000000 ] - [ -0.0035343000000000, -0.0046326800000000, -0.0024981000000000 ] - [ -0.0006713000000000, -0.0003620900000000, 0.0011217900000000 ] - [ -0.0014213300000000, 0.0012613600000000, 0.0038261000000000 ] - [ 0.0008884800000000, 0.0003616900000000, -0.0020812500000000 ] - [ -0.0341263400000000, 0.0156226100000000, 0.0053480400000000 ] - [ 0.0006633900000000, -0.0009744400000000, 0.0019120100000000 ] - [ 0.0008462000000000, -0.0018587800000000, 0.0032174400000000 ] - [ 0.0005403300000000, -0.0003768900000000, -0.0018719800000000 ] - [ -0.0031778800000000, 0.0030785200000000, -0.0022202600000000 ] - [ -0.0016711800000000, -0.0005484300000000, 0.0022173000000000 ] - [ -0.0002076500000000, -0.0023034600000000, 0.0027588700000000 ] - [ -0.0107677100000000, 0.0106267900000000, -0.0025555500000000 ] - [ -0.0006760600000000, -0.0033848000000000, -0.0000939200000000 ] - [ 0.0044870700000000, -0.0007419200000000, -0.0088989400000000 ] - [ 0.0010534300000000, 0.0015713200000000, -0.0014127400000000 ] - [ 0.0002871600000000, 0.0007854100000000, 0.0007718900000000 ] - [ 0.0110218800000000, -0.0049188700000000, -0.0073737400000000 ] - [ -0.0011297800000000, -0.0017561700000000, -0.0011562300000000 ] - [ -0.0021188800000000, 0.0019440300000000, -0.0060651400000000 ]- atom: 29 displacement: [ 0.0025063830239564, 0.0000000000000000, -0.0096808080312143 ] forces: - [ 0.0398551100000000, -0.0226504500000000, -0.0460722900000000 ] - [ -0.0001017500000000, 0.0012006100000000, -0.0029941200000000 ] - [ -0.0001299500000000, 0.0004683500000000, 0.0047657800000000 ] - [ -0.0000811300000000, 0.0010516400000000, 0.0025991100000000 ] - [ -0.0068416200000000, -0.0010768900000000, 0.0072353500000000 ] - [ 0.0000158600000000, 0.0009934400000000, -0.0009507500000000 ] - [ -0.0016562300000000, 0.0017280900000000, 0.0040937000000000 ] - [ -0.0008336300000000, 0.0008513100000000, 0.0020112900000000 ] - [ 0.1838623100000000, 0.0034603900000000, -0.2203514000000000 ] - [ 0.0011751800000000, 0.0013034300000000, -0.0027853100000000 ] - [ -0.0005758000000000, -0.0006489700000000, 0.0035285700000000 ] - [ -0.0002213800000000, 0.0006181300000000, 0.0017823500000000 ] - [ 0.0018432200000000, 0.0023273700000000, -0.0032985900000000 ] - [ -0.0015491800000000, 0.0064421900000000, -0.0157273200000000 ] - [ -0.0006078000000000, 0.0003900900000000, 0.0025959400000000 ] - [ 0.0002390500000000, 0.0012737500000000, 0.0041247700000000 ] - [ 0.0100803100000000, 0.0088309800000000, 0.0000768900000000 ] - [ 0.0016698900000000, -0.0044654500000000, -0.0025628100000000 ] - [ -0.0021080800000000, -0.0000106000000000, 0.0027509000000000 ] - [ -0.0008717600000000, 0.0023804700000000, 0.0036588200000000 ] - [ 0.0003473400000000, 0.0023452500000000, -0.0039593000000000 ] - [ -0.0004184000000000, 0.0018309900000000, -0.0044710400000000 ] - [ -0.0008369900000000, 0.0004802500000000, 0.0024046800000000 ] - [ -0.0003786400000000, -0.0000509800000000, 0.0026635000000000 ] - [ 0.0022996800000000, -0.0011585800000000, -0.0036559900000000 ] - [ 0.0004920100000000, -0.0004701300000000, 0.0000716400000000 ] - [ 0.0006332300000000, -0.0009697300000000, -0.0032037700000000 ] - [ 0.0004617600000000, -0.0015252900000000, -0.0017584700000000 ] - [ -0.3291431600000000, 0.0470883300000000, 0.3352312100000000 ] - [ -0.0009683200000000, -0.0000903300000000, 0.0024415400000000 ] - [ 0.0010834500000000, 0.0000479900000000, -0.0018064600000000 ] - [ 0.0004977400000000, -0.0001260700000000, -0.0007430500000000 ] - [ 0.0389741800000000, -0.0015600200000000, -0.0076627400000000 ] - [ -0.0001591400000000, -0.0004447400000000, 0.0005716000000000 ] - [ 0.0017511200000000, 0.0005845000000000, -0.0034358000000000 ] - [ 0.0007816500000000, 0.0002629900000000, -0.0020618400000000 ] - [ 0.0132581500000000, -0.0382573900000000, -0.0246894200000000 ] - [ -0.0005129800000000, 0.0006151800000000, 0.0012700400000000 ] - [ -0.0004732300000000, -0.0000931100000000, -0.0032599800000000 ] - [ -0.0013364600000000, -0.0019653600000000, -0.0021193500000000 ] - [ -0.0065922300000000, 0.0036876600000000, 0.0081018300000000 ] - [ 0.0016753200000000, -0.0021168400000000, 0.0026587900000000 ] - [ 0.0017157700000000, 0.0008105000000000, -0.0037921100000000 ] - [ 0.0007007700000000, 0.0002188200000000, -0.0017599400000000 ] - [ 0.0244133400000000, 0.0230020500000000, -0.0471089500000000 ] - [ -0.0005786700000000, -0.0018358800000000, 0.0022595800000000 ] - [ -0.0010115200000000, 0.0009052300000000, -0.0022665400000000 ] - [ -0.0005930100000000, -0.0001194200000000, -0.0006655800000000 ] - [ -0.0024549000000000, -0.0046444200000000, -0.0039353900000000 ] - [ 0.0000139200000000, 0.0032208400000000, -0.0020288500000000 ] - [ 0.0016927800000000, 0.0006762200000000, -0.0018172900000000 ] - [ 0.0001470400000000, -0.0034650600000000, -0.0036130500000000 ] - [ -0.0013395700000000, -0.0001245200000000, 0.0036123500000000 ] - [ 0.0007222100000000, -0.0009841700000000, 0.0041633400000000 ] - [ 0.0008479300000000, 0.0000193200000000, -0.0012070400000000 ] - [ 0.0007710700000000, -0.0002961300000000, -0.0012281500000000 ] - [ -0.0042573600000000, -0.0025669100000000, 0.0031120800000000 ] - [ -0.0031276300000000, -0.0000039100000000, 0.0034115200000000 ] - [ 0.0016506900000000, 0.0005780800000000, -0.0027340400000000 ] - [ 0.0011966100000000, 0.0000644600000000, -0.0028530200000000 ] - [ -0.0013128900000000, -0.0010293200000000, 0.0007125000000000 ] - [ 0.0019431100000000, 0.0034688400000000, 0.0021476200000000 ] - [ -0.0009319500000000, -0.0008060100000000, -0.0014907300000000 ] - [ -0.0001732800000000, -0.0024392400000000, -0.0042167900000000 ] - [ 0.0007154400000000, -0.0015440800000000, 0.0024683700000000 ] - [ 0.0362832000000000, -0.0169970300000000, -0.0049987200000000 ] - [ 0.0009389700000000, -0.0001908800000000, -0.0015515200000000 ] - [ 0.0007547000000000, 0.0006937700000000, -0.0028616200000000 ] - [ -0.0019617400000000, -0.0009357500000000, 0.0032281800000000 ] - [ 0.0017888300000000, -0.0043772200000000, 0.0035312700000000 ] - [ 0.0002338700000000, -0.0007069100000000, -0.0009420200000000 ] - [ -0.0012298600000000, 0.0010506700000000, -0.0014840300000000 ] - [ 0.0109269900000000, -0.0107142800000000, 0.0024904200000000 ] - [ 0.0006849700000000, 0.0033914000000000, 0.0000831000000000 ] - [ -0.0045012100000000, 0.0007506200000000, 0.0089453600000000 ] - [ -0.0010530200000000, -0.0015902300000000, 0.0014236100000000 ] - [ -0.0003046000000000, -0.0007978200000000, -0.0007918500000000 ] - [ -0.0111452600000000, 0.0049546800000000, 0.0074348100000000 ] - [ 0.0011334900000000, 0.0017481500000000, 0.0011733400000000 ] - [ 0.0021020700000000, -0.0019668800000000, 0.0060812400000000 ]- atom: 37 displacement: [ 0.0099996863728297, 0.0000000000000000, -0.0000791987692056 ] forces: - [ 0.0504735200000000, 0.0125070300000000, 0.0006290400000000 ] - [ 0.0011464400000000, -0.0007805400000000, 0.0000682300000000 ] - [ 0.0009430500000000, -0.0004788200000000, 0.0020188500000000 ] - [ 0.0000266100000000, 0.0007402800000000, -0.0002359500000000 ] - [ -0.0105375300000000, -0.0022425400000000, 0.0053173400000000 ] - [ -0.0025274100000000, -0.0002320100000000, 0.0005770400000000 ] - [ -0.0010218700000000, 0.0005387000000000, 0.0008231300000000 ] - [ -0.0004889800000000, 0.0007713900000000, 0.0002519000000000 ] - [ -0.0034400600000000, 0.0012723400000000, 0.0030669100000000 ] - [ 0.0014527000000000, -0.0015567400000000, 0.0014856100000000 ] - [ 0.0003933800000000, -0.0004603400000000, 0.0010453000000000 ] - [ 0.0012509700000000, 0.0008531300000000, -0.0009543800000000 ] - [ -0.0183542800000000, -0.0064111700000000, 0.0057135300000000 ] - [ -0.0018709500000000, -0.0004925300000000, -0.0018431300000000 ] - [ -0.0003723700000000, 0.0022698700000000, -0.0005727100000000 ] - [ 0.0001486700000000, -0.0000267400000000, 0.0003027800000000 ] - [ 0.1405919200000000, 0.0789769300000000, -0.0012590800000000 ] - [ -0.0005696700000000, -0.0001728300000000, -0.0003346300000000 ] - [ -0.0000438100000000, 0.0013242200000000, 0.0007962900000000 ] - [ -0.0006105900000000, 0.0003523900000000, 0.0002512100000000 ] - [ -0.0035524500000000, 0.0041174900000000, -0.0016124100000000 ] - [ 0.0011230900000000, -0.0007855200000000, -0.0010272400000000 ] - [ -0.0019488400000000, 0.0035578700000000, -0.0015615700000000 ] - [ 0.0007174500000000, -0.0000725800000000, -0.0003858900000000 ] - [ 0.0078755500000000, 0.0002665800000000, -0.0060527100000000 ] - [ 0.0025220200000000, 0.0008727500000000, -0.0003900900000000 ] - [ 0.0007360800000000, -0.0006812400000000, -0.0006020900000000 ] - [ 0.0008018100000000, -0.0005529500000000, -0.0007081200000000 ] - [ -0.0011249100000000, -0.0150092300000000, -0.0141777400000000 ] - [ -0.0012762800000000, 0.0015596600000000, 0.0002185900000000 ] - [ -0.0004002900000000, 0.0005306000000000, 0.0003715500000000 ] - [ -0.0007599700000000, 0.0000208900000000, 0.0011793900000000 ] - [ 0.0198048600000000, 0.0262188100000000, 0.0120645400000000 ] - [ 0.0010789200000000, 0.0001928800000000, -0.0014399600000000 ] - [ 0.0008480700000000, 0.0008641500000000, -0.0015954700000000 ] - [ 0.0003265200000000, 0.0000494200000000, -0.0006602500000000 ] - [ -0.2646589400000000, -0.1569438100000000, -0.0120680300000000 ] - [ -0.0006274000000000, 0.0005313200000000, 0.0000741000000000 ] - [ -0.0013876500000000, -0.0008027300000000, -0.0007236600000000 ] - [ -0.0006330900000000, -0.0003536900000000, -0.0001255700000000 ] - [ -0.0008994400000000, -0.0021058100000000, 0.0195923300000000 ] - [ 0.0000578200000000, 0.0003060900000000, -0.0001078600000000 ] - [ 0.0040565700000000, 0.0001575700000000, -0.0033028600000000 ] - [ 0.0007224900000000, -0.0001873400000000, 0.0003413800000000 ] - [ -0.0007493500000000, -0.0001605000000000, -0.0011547300000000 ] - [ -0.0010320800000000, 0.0005212100000000, -0.0007491800000000 ] - [ -0.0024115700000000, 0.0009300000000000, 0.0000150500000000 ] - [ -0.0014884000000000, 0.0000543700000000, 0.0010534800000000 ] - [ 0.0090330800000000, 0.0319850700000000, 0.0258599800000000 ] - [ 0.0011710000000000, 0.0006609400000000, -0.0000972900000000 ] - [ 0.0001784700000000, -0.0013270700000000, -0.0012005000000000 ] - [ 0.0009509500000000, -0.0003106700000000, -0.0006113300000000 ] - [ 0.0085926300000000, -0.0023563600000000, 0.0002069800000000 ] - [ 0.0000391000000000, 0.0013149600000000, 0.0013761900000000 ] - [ 0.0008850100000000, -0.0007990900000000, 0.0003870300000000 ] - [ -0.0004906900000000, 0.0005472400000000, 0.0008363000000000 ] - [ 0.0492720400000000, 0.0276102200000000, -0.0248141600000000 ] - [ 0.0009502800000000, 0.0007136500000000, -0.0004862300000000 ] - [ -0.0000192700000000, -0.0004023600000000, -0.0008132200000000 ] - [ 0.0004360700000000, 0.0004589600000000, -0.0008756900000000 ] - [ 0.0034021000000000, 0.0026722700000000, 0.0009633700000000 ] - [ 0.0033825100000000, 0.0019089000000000, -0.0002616800000000 ] - [ -0.0005908100000000, -0.0011130200000000, -0.0004721000000000 ] - [ -0.0005901700000000, -0.0003271300000000, -0.0003718300000000 ] - [ 0.0029717200000000, 0.0032759600000000, -0.0041738700000000 ] - [ 0.0029855700000000, -0.0011770000000000, 0.0006673800000000 ] - [ 0.0003255300000000, -0.0012058000000000, 0.0013703600000000 ] - [ 0.0003125400000000, 0.0004169300000000, -0.0005222100000000 ] - [ 0.0002656900000000, -0.0024537800000000, 0.0014131300000000 ] - [ -0.0009135600000000, -0.0001256900000000, 0.0011308700000000 ] - [ 0.0038457800000000, -0.0038110400000000, 0.0026024200000000 ] - [ -0.0007662900000000, -0.0000464500000000, 0.0005081000000000 ] - [ 0.0033918900000000, 0.0006303400000000, -0.0005730000000000 ] - [ 0.0005607300000000, -0.0006801100000000, 0.0003713800000000 ] - [ 0.0094728700000000, 0.0007134100000000, -0.0023535800000000 ] - [ -0.0001937100000000, -0.0024279000000000, 0.0001120100000000 ] - [ -0.0016117900000000, 0.0006196200000000, 0.0018280000000000 ] - [ -0.0013378200000000, -0.0002228300000000, -0.0002795900000000 ] - [ -0.0069611000000000, -0.0044358100000000, -0.0053011200000000 ] - [ -0.0032606500000000, -0.0001546600000000, -0.0000383200000000 ]- atom: 37 displacement: [ -0.0099996863728297, 0.0000000000000000, 0.0000791987692056 ] forces: - [ -0.0504888600000000, -0.0111547300000000, -0.0008538400000000 ] - [ -0.0011436900000000, 0.0023795600000000, -0.0000599900000000 ] - [ -0.0009326000000000, 0.0020814300000000, -0.0020164000000000 ] - [ -0.0000263700000000, 0.0008735500000000, 0.0002260400000000 ] - [ 0.0095883100000000, 0.0036255600000000, -0.0047287300000000 ] - [ 0.0016374100000000, 0.0015826300000000, -0.0000764100000000 ] - [ 0.0001447700000000, 0.0008199500000000, -0.0003340100000000 ] - [ -0.0003837000000000, 0.0005941100000000, 0.0002391400000000 ] - [ 0.0043988200000000, 0.0001164100000000, -0.0036217200000000 ] - [ -0.0005650400000000, 0.0028995200000000, -0.0019654300000000 ] - [ 0.0004895200000000, 0.0018193400000000, -0.0015549300000000 ] - [ -0.0003707500000000, 0.0005123300000000, 0.0004463200000000 ] - [ 0.0182592400000000, 0.0079884600000000, -0.0057088300000000 ] - [ 0.0018777500000000, 0.0020929400000000, 0.0018612800000000 ] - [ 0.0003684900000000, -0.0006419100000000, 0.0005608800000000 ] - [ -0.0001489600000000, 0.0016362100000000, -0.0003150100000000 ] - [ -0.1349567300000000, -0.0705974900000000, 0.0024504600000000 ] - [ -0.0003115100000000, 0.0015226700000000, 0.0008426800000000 ] - [ -0.0008221700000000, 0.0000475400000000, -0.0003028500000000 ] - [ -0.0002626600000000, 0.0010068300000000, 0.0002368500000000 ] - [ 0.0043009800000000, -0.0026663100000000, 0.0011572700000000 ] - [ -0.0002483400000000, 0.0021397000000000, 0.0005375700000000 ] - [ 0.0028121500000000, -0.0021757600000000, 0.0010517400000000 ] - [ 0.0001577100000000, 0.0014325300000000, -0.0001192800000000 ] - [ -0.0065639200000000, -0.0016298300000000, 0.0048007800000000 ] - [ -0.0010674000000000, -0.0021169400000000, -0.0008946100000000 ] - [ 0.0007027300000000, -0.0005720300000000, -0.0006691400000000 ] - [ 0.0006396000000000, -0.0007017500000000, -0.0005741300000000 ] - [ 0.0003810800000000, 0.0153019300000000, 0.0158332700000000 ] - [ 0.0007139100000000, -0.0012866500000000, 0.0013030300000000 ] - [ -0.0001596400000000, -0.0002627800000000, 0.0011613600000000 ] - [ 0.0002006800000000, 0.0002422900000000, 0.0003556600000000 ] - [ -0.0193108700000000, -0.0263007400000000, -0.0137772600000000 ] - [ -0.0005163600000000, 0.0000768400000000, -0.0000978900000000 ] - [ -0.0002944900000000, -0.0005951400000000, 0.0000690900000000 ] - [ 0.0002251900000000, 0.0002120700000000, -0.0008622400000000 ] - [ 0.2562091700000000, 0.1484580500000000, 0.0109997000000000 ] - [ -0.0009690900000000, -0.0016919900000000, -0.0004463100000000 ] - [ -0.0002218500000000, -0.0003672700000000, 0.0003606400000000 ] - [ -0.0009648900000000, -0.0008102500000000, -0.0002378800000000 ] - [ 0.0027260600000000, 0.0008857600000000, -0.0189971000000000 ] - [ 0.0015378100000000, -0.0014631500000000, 0.0004686400000000 ] - [ -0.0024428500000000, -0.0013216900000000, 0.0036500500000000 ] - [ 0.0008787500000000, -0.0009787200000000, 0.0000323300000000 ] - [ -0.0007093200000000, -0.0011176100000000, 0.0024689900000000 ] - [ -0.0004114800000000, -0.0017656700000000, 0.0020192300000000 ] - [ 0.0009757200000000, -0.0022031400000000, 0.0012815600000000 ] - [ 0.0000433700000000, -0.0013071700000000, 0.0002362800000000 ] - [ -0.0076223200000000, -0.0329344500000000, -0.0269546300000000 ] - [ 0.0002663900000000, -0.0019169700000000, -0.0012036400000000 ] - [ 0.0012539300000000, 0.0000620800000000, -0.0000853100000000 ] - [ 0.0004926500000000, -0.0009396700000000, -0.0006698000000000 ] - [ -0.0091099500000000, 0.0026118100000000, 0.0012429700000000 ] - [ -0.0005948900000000, -0.0010477400000000, 0.0001465600000000 ] - [ -0.0014315300000000, 0.0010549500000000, 0.0011424300000000 ] - [ -0.0000670600000000, -0.0002800500000000, 0.0006975800000000 ] - [ -0.0479717200000000, -0.0267789900000000, 0.0228297100000000 ] - [ -0.0003942700000000, -0.0004405400000000, -0.0010500500000000 ] - [ 0.0005672900000000, 0.0006615300000000, -0.0007074600000000 ] - [ 0.0001146900000000, -0.0001951100000000, -0.0006467900000000 ] - [ -0.0049815100000000, -0.0038232200000000, -0.0013274400000000 ] - [ -0.0049824400000000, -0.0030855300000000, -0.0001342300000000 ] - [ -0.0010081000000000, -0.0000600700000000, 0.0001061400000000 ] - [ -0.0010085900000000, -0.0008339300000000, 0.0000132700000000 ] - [ -0.0013543400000000, -0.0043928200000000, 0.0044894000000000 ] - [ -0.0014169700000000, 0.0000229600000000, -0.0002946300000000 ] - [ 0.0012705300000000, 0.0000305000000000, -0.0009866800000000 ] - [ 0.0012869200000000, -0.0015893400000000, 0.0009030200000000 ] - [ -0.0016777800000000, 0.0011526700000000, -0.0001100000000000 ] - [ -0.0005285800000000, -0.0011204200000000, 0.0001497600000000 ] - [ -0.0052412000000000, 0.0025211400000000, -0.0013018800000000 ] - [ -0.0006735300000000, -0.0012083500000000, 0.0007780300000000 ] - [ -0.0033581900000000, -0.0006195100000000, 0.0005347800000000 ] - [ -0.0005579900000000, 0.0006467700000000, -0.0003734400000000 ] - [ -0.0095873300000000, -0.0006652900000000, 0.0027114200000000 ] - [ 0.0001866300000000, 0.0023949800000000, -0.0001103100000000 ] - [ 0.0015894800000000, -0.0006255500000000, -0.0018113900000000 ] - [ 0.0013387500000000, 0.0001911800000000, 0.0002623800000000 ] - [ 0.0069351500000000, 0.0044296000000000, 0.0052818500000000 ] - [ 0.0032901800000000, 0.0001578900000000, 0.0000415600000000 ]- atom: 37 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0093781400000000, 0.0532587500000000, 0.0157117400000000 ] - [ -0.0000751900000000, -0.0028127900000000, 0.0010846300000000 ] - [ -0.0014006700000000, 0.0030965100000000, -0.0024530200000000 ] - [ 0.0003558900000000, -0.0005706600000000, -0.0010025300000000 ] - [ -0.0120875700000000, 0.0008774200000000, 0.0114452600000000 ] - [ -0.0012662200000000, -0.0008476400000000, 0.0006004900000000 ] - [ 0.0004041200000000, 0.0006638300000000, -0.0010483000000000 ] - [ -0.0003292900000000, 0.0001191200000000, -0.0010652300000000 ] - [ 0.0116098600000000, 0.0049029100000000, -0.0091832500000000 ] - [ 0.0001076900000000, -0.0009461200000000, 0.0019478500000000 ] - [ -0.0002082100000000, 0.0003543100000000, -0.0000247300000000 ] - [ 0.0017449600000000, -0.0004338000000000, -0.0012703800000000 ] - [ -0.0068963700000000, -0.0041913100000000, 0.0056538600000000 ] - [ -0.0003599300000000, -0.0026768200000000, 0.0005364700000000 ] - [ 0.0003552900000000, 0.0015041200000000, -0.0024100900000000 ] - [ 0.0002655100000000, -0.0002226100000000, -0.0002127000000000 ] - [ 0.0840066000000000, 0.1140774100000000, 0.0093452300000000 ] - [ -0.0016355600000000, -0.0024614300000000, 0.0009262500000000 ] - [ 0.0002972800000000, 0.0009781300000000, -0.0009250500000000 ] - [ -0.0005200400000000, -0.0001264900000000, -0.0008647700000000 ] - [ -0.0030500300000000, 0.0038934000000000, 0.0015996600000000 ] - [ 0.0014187300000000, -0.0018390200000000, -0.0009826600000000 ] - [ 0.0015318000000000, 0.0021285000000000, -0.0032293100000000 ] - [ 0.0006880700000000, -0.0007260200000000, 0.0004211700000000 ] - [ 0.0051678100000000, -0.0048162100000000, -0.0084838900000000 ] - [ 0.0031319000000000, 0.0017706600000000, -0.0008694900000000 ] - [ 0.0004689700000000, -0.0008280600000000, 0.0003007000000000 ] - [ 0.0010035600000000, 0.0003296300000000, 0.0002502200000000 ] - [ -0.0211803700000000, 0.0228335800000000, 0.0342300500000000 ] - [ -0.0001619800000000, 0.0017023700000000, -0.0004503900000000 ] - [ 0.0007005200000000, -0.0002197400000000, 0.0005124000000000 ] - [ -0.0013553700000000, 0.0008318500000000, 0.0019081700000000 ] - [ 0.0296500600000000, 0.0219043200000000, 0.0113606700000000 ] - [ 0.0010403800000000, 0.0018620500000000, -0.0021440600000000 ] - [ -0.0005327600000000, -0.0007073300000000, 0.0004646400000000 ] - [ 0.0001498300000000, 0.0005093600000000, 0.0000339500000000 ] - [ -0.1568465100000000, -0.2470620100000000, -0.1085131400000000 ] - [ 0.0003090200000000, 0.0016873500000000, -0.0003590900000000 ] - [ -0.0010086600000000, -0.0008356200000000, 0.0011986800000000 ] - [ -0.0005634100000000, 0.0004188200000000, 0.0008107100000000 ] - [ 0.0023576400000000, -0.0104132100000000, 0.0033910800000000 ] - [ -0.0000890200000000, 0.0013601300000000, -0.0004719400000000 ] - [ 0.0000961400000000, -0.0038897600000000, 0.0045781100000000 ] - [ 0.0004039200000000, 0.0007262400000000, 0.0000488600000000 ] - [ -0.0023250600000000, -0.0046110200000000, 0.0056189400000000 ] - [ -0.0008940500000000, 0.0007583900000000, -0.0007232000000000 ] - [ 0.0008376900000000, -0.0030736900000000, -0.0032839600000000 ] - [ -0.0021505200000000, 0.0013289600000000, 0.0007652800000000 ] - [ 0.0334427000000000, 0.0384267600000000, 0.0381164400000000 ] - [ 0.0011496400000000, 0.0015043400000000, -0.0014916000000000 ] - [ 0.0001962300000000, -0.0008952000000000, -0.0000958800000000 ] - [ 0.0011079400000000, 0.0003680000000000, 0.0004169400000000 ] - [ 0.0040611200000000, -0.0019249800000000, -0.0022979500000000 ] - [ -0.0006894400000000, 0.0021400500000000, 0.0011070000000000 ] - [ -0.0013102400000000, -0.0000414900000000, 0.0024065900000000 ] - [ -0.0005617300000000, 0.0007965000000000, 0.0009210900000000 ] - [ 0.0232482500000000, 0.0005278400000000, -0.0116234200000000 ] - [ 0.0010856700000000, 0.0019975500000000, -0.0015411200000000 ] - [ -0.0005582800000000, -0.0005101100000000, 0.0003408100000000 ] - [ 0.0002495700000000, 0.0006363200000000, -0.0003662800000000 ] - [ 0.0016872400000000, 0.0012245100000000, -0.0009701700000000 ] - [ 0.0024233400000000, 0.0012343500000000, -0.0029476500000000 ] - [ -0.0005386000000000, -0.0002023800000000, 0.0009533500000000 ] - [ -0.0013185100000000, -0.0002002000000000, 0.0007529300000000 ] - [ 0.0013805000000000, 0.0009959100000000, -0.0022224600000000 ] - [ -0.0030138800000000, 0.0010065200000000, 0.0019465600000000 ] - [ -0.0001898900000000, -0.0002303800000000, 0.0020349400000000 ] - [ 0.0014097500000000, -0.0002250800000000, -0.0005065000000000 ] - [ 0.0006109700000000, -0.0020325400000000, 0.0008304900000000 ] - [ -0.0011495200000000, 0.0005376900000000, 0.0013818900000000 ] - [ -0.0003006000000000, -0.0017342300000000, 0.0030531900000000 ] - [ -0.0015864500000000, 0.0013011500000000, -0.0004237400000000 ] - [ 0.0002048800000000, 0.0028919100000000, -0.0023314600000000 ] - [ 0.0004511700000000, -0.0023508800000000, -0.0010967500000000 ] - [ 0.0028619200000000, 0.0205728000000000, 0.0093745200000000 ] - [ -0.0006221900000000, -0.0047011000000000, 0.0010142200000000 ] - [ -0.0007167100000000, -0.0000694200000000, 0.0005198200000000 ] - [ 0.0010542300000000, -0.0002487300000000, -0.0036949100000000 ] - [ -0.0075845600000000, -0.0087878700000000, -0.0035128500000000 ] - [ 0.0009709200000000, -0.0015743300000000, 0.0051780500000000 ]- atom: 37 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0103780100000000, -0.0533038900000000, -0.0186863900000000 ] - [ 0.0000742600000000, 0.0044283700000000, -0.0010785100000000 ] - [ 0.0013988500000000, -0.0014819800000000, 0.0024558600000000 ] - [ -0.0003562100000000, 0.0021871200000000, 0.0009969700000000 ] - [ 0.0112197500000000, 0.0004709300000000, -0.0109873700000000 ] - [ 0.0003987400000000, 0.0022207300000000, -0.0001029400000000 ] - [ -0.0012807500000000, 0.0006984900000000, 0.0015441400000000 ] - [ -0.0005418700000000, 0.0012481400000000, 0.0015591100000000 ] - [ -0.0107224700000000, -0.0035536300000000, 0.0086590500000000 ] - [ 0.0007532600000000, 0.0023207600000000, -0.0024409200000000 ] - [ 0.0010836000000000, 0.0009976000000000, -0.0004596000000000 ] - [ -0.0008673600000000, 0.0017981300000000, 0.0007671500000000 ] - [ 0.0069430800000000, 0.0058379400000000, -0.0056546000000000 ] - [ 0.0003577100000000, 0.0042935500000000, -0.0005379300000000 ] - [ -0.0003587400000000, 0.0001194900000000, 0.0024022200000000 ] - [ -0.0002635200000000, 0.0018324500000000, 0.0002127400000000 ] - [ -0.0792757200000000, -0.1095482300000000, -0.0083631100000000 ] - [ 0.0007611200000000, 0.0038330200000000, -0.0004232100000000 ] - [ -0.0011684000000000, 0.0003884400000000, 0.0014198500000000 ] - [ -0.0003544200000000, 0.0014913800000000, 0.0013615100000000 ] - [ 0.0039027700000000, -0.0024933300000000, -0.0021047700000000 ] - [ -0.0005464300000000, 0.0032062600000000, 0.0004906300000000 ] - [ -0.0006588900000000, -0.0007580700000000, 0.0027295000000000 ] - [ 0.0001853200000000, 0.0020858700000000, -0.0009223400000000 ] - [ -0.0037496600000000, 0.0035654500000000, 0.0072023700000000 ] - [ -0.0016841000000000, -0.0030311200000000, -0.0004241900000000 ] - [ 0.0009710900000000, -0.0004236600000000, -0.0015785700000000 ] - [ 0.0004336600000000, -0.0015896300000000, -0.0015360600000000 ] - [ 0.0208123800000000, -0.0228188200000000, -0.0331504600000000 ] - [ -0.0003834000000000, -0.0014417800000000, 0.0019722700000000 ] - [ -0.0012503100000000, 0.0004860300000000, 0.0010078700000000 ] - [ 0.0007987000000000, -0.0005685400000000, -0.0003761300000000 ] - [ -0.0295012900000000, -0.0218995000000000, -0.0131262900000000 ] - [ -0.0004907400000000, -0.0015963400000000, 0.0006132500000000 ] - [ 0.0010888800000000, 0.0009738600000000, -0.0019935300000000 ] - [ 0.0004018500000000, -0.0002478000000000, -0.0015578800000000 ] - [ 0.1502510200000000, 0.2446617900000000, 0.1104116900000000 ] - [ -0.0019110000000000, -0.0028582800000000, -0.0000117600000000 ] - [ -0.0005953800000000, -0.0003323000000000, -0.0015639400000000 ] - [ -0.0010355500000000, -0.0015871400000000, -0.0011790500000000 ] - [ -0.0006827100000000, 0.0092663900000000, -0.0027748600000000 ] - [ 0.0016898400000000, -0.0025284900000000, 0.0008370600000000 ] - [ 0.0015060800000000, 0.0027217100000000, -0.0042069100000000 ] - [ 0.0011975600000000, -0.0018923900000000, 0.0003227900000000 ] - [ 0.0008882400000000, 0.0033721600000000, -0.0043468600000000 ] - [ -0.0005413400000000, -0.0020196700000000, 0.0020093900000000 ] - [ -0.0022634700000000, 0.0018467700000000, 0.0045325500000000 ] - [ 0.0007081800000000, -0.0025875100000000, 0.0005210400000000 ] - [ -0.0314047200000000, -0.0392949700000000, -0.0388115300000000 ] - [ 0.0002941700000000, -0.0027663000000000, 0.0002066800000000 ] - [ 0.0012411400000000, -0.0003626400000000, -0.0011883200000000 ] - [ 0.0003326500000000, -0.0016266300000000, -0.0017059500000000 ] - [ -0.0046054200000000, 0.0021806000000000, 0.0038272400000000 ] - [ 0.0001368000000000, -0.0018799900000000, 0.0004186900000000 ] - [ 0.0007599500000000, 0.0003022200000000, -0.0008803100000000 ] - [ 0.0000050300000000, -0.0005294500000000, 0.0006087600000000 ] - [ -0.0227384600000000, -0.0004858300000000, 0.0101648200000000 ] - [ -0.0005294000000000, -0.0017348500000000, 0.0000101300000000 ] - [ 0.0011092300000000, 0.0007718700000000, -0.0018645500000000 ] - [ 0.0003034200000000, -0.0003723000000000, -0.0011613700000000 ] - [ -0.0032952700000000, -0.0024150700000000, 0.0005831400000000 ] - [ -0.0040291000000000, -0.0024049500000000, 0.0025900400000000 ] - [ -0.0010639300000000, -0.0009677500000000, -0.0013169700000000 ] - [ -0.0002797100000000, -0.0009655300000000, -0.0011216400000000 ] - [ 0.0002188800000000, -0.0021841800000000, 0.0026026700000000 ] - [ 0.0046276300000000, -0.0021734300000000, -0.0015817400000000 ] - [ 0.0017878700000000, -0.0009412500000000, -0.0016558700000000 ] - [ 0.0001839200000000, -0.0009359000000000, 0.0008740400000000 ] - [ -0.0020485500000000, 0.0007565400000000, 0.0004700700000000 ] - [ -0.0002885500000000, -0.0017930400000000, -0.0001015700000000 ] - [ -0.0010877700000000, 0.0004520500000000, -0.0017600200000000 ] - [ 0.0001483900000000, -0.0025531300000000, 0.0017073000000000 ] - [ -0.0001823300000000, -0.0029099100000000, 0.0023118000000000 ] - [ -0.0004521400000000, 0.0023383000000000, 0.0011003600000000 ] - [ -0.0029747300000000, -0.0205932300000000, -0.0092548700000000 ] - [ 0.0006245400000000, 0.0046825100000000, -0.0010187600000000 ] - [ 0.0007155000000000, 0.0000593200000000, -0.0005274000000000 ] - [ -0.0010597200000000, 0.0002260300000000, 0.0037025100000000 ] - [ 0.0075639000000000, 0.0087901400000000, 0.0035284800000000 ] - [ -0.0009774300000000, 0.0015400400000000, -0.0051967000000000 ]- atom: 37 displacement: [ -0.0025063830239564, 0.0000000000000000, 0.0096808080312143 ] forces: - [ -0.0149943700000000, 0.0133763800000000, 0.0649696500000000 ] - [ -0.0006981200000000, 0.0015169400000000, 0.0023067900000000 ] - [ -0.0014914600000000, 0.0032707300000000, -0.0071908000000000 ] - [ 0.0004911900000000, -0.0001533200000000, -0.0022712500000000 ] - [ -0.0040165300000000, 0.0033973600000000, 0.0103532900000000 ] - [ -0.0005293200000000, 0.0017074000000000, 0.0037397500000000 ] - [ 0.0013039700000000, -0.0005168800000000, -0.0041509800000000 ] - [ 0.0003297800000000, 0.0002207100000000, -0.0023376100000000 ] - [ 0.0109949800000000, 0.0012740700000000, -0.0087134200000000 ] - [ -0.0005040800000000, 0.0020822600000000, -0.0002616600000000 ] - [ 0.0004033300000000, 0.0045817500000000, -0.0046679600000000 ] - [ 0.0011774200000000, -0.0004959100000000, -0.0016207000000000 ] - [ 0.0054321200000000, 0.0102461900000000, 0.0000370700000000 ] - [ 0.0007971100000000, -0.0006261500000000, 0.0038430400000000 ] - [ 0.0010542300000000, -0.0003359200000000, -0.0037424600000000 ] - [ -0.0000580200000000, 0.0010450600000000, -0.0030016100000000 ] - [ -0.0247088500000000, 0.0007165300000000, 0.0584102300000000 ] - [ -0.0014448800000000, 0.0002874400000000, 0.0038631000000000 ] - [ 0.0007807700000000, -0.0001677800000000, -0.0036327300000000 ] - [ 0.0001681500000000, 0.0001840700000000, -0.0022526300000000 ] - [ -0.0083393600000000, 0.0094093500000000, -0.0007228900000000 ] - [ 0.0002447000000000, -0.0002866200000000, 0.0004602700000000 ] - [ 0.0041898300000000, -0.0001916800000000, -0.0039269300000000 ] - [ 0.0007575200000000, 0.0008013000000000, -0.0015649600000000 ] - [ -0.0032963400000000, -0.0057073800000000, -0.0056028200000000 ] - [ 0.0017838900000000, -0.0007776800000000, -0.0034809800000000 ] - [ 0.0008638200000000, 0.0012466400000000, 0.0031682600000000 ] - [ 0.0005636600000000, -0.0000123300000000, 0.0010413700000000 ] - [ -0.0160736900000000, 0.0289386800000000, 0.0248312100000000 ] - [ 0.0005220400000000, -0.0010325700000000, -0.0004062200000000 ] - [ -0.0011594900000000, -0.0006617100000000, 0.0036924400000000 ] - [ -0.0011814700000000, 0.0009399000000000, 0.0023220500000000 ] - [ 0.0081576100000000, 0.0041737400000000, -0.0084996800000000 ] - [ 0.0012212800000000, -0.0003080600000000, -0.0027615700000000 ] - [ -0.0019898300000000, -0.0012610800000000, 0.0028675900000000 ] - [ -0.0004882900000000, 0.0003448200000000, 0.0009550100000000 ] - [ 0.0530526700000000, -0.0664407500000000, -0.2211761100000000 ] - [ -0.0006080200000000, -0.0010345700000000, -0.0022387700000000 ] - [ -0.0011405800000000, 0.0008065400000000, 0.0044680600000000 ] - [ -0.0007732600000000, 0.0003209000000000, 0.0017116000000000 ] - [ 0.0200951700000000, -0.0031888100000000, 0.0443437300000000 ] - [ 0.0007036200000000, -0.0001775100000000, -0.0003863700000000 ] - [ -0.0033430200000000, -0.0050444100000000, 0.0095039600000000 ] - [ 0.0009761700000000, -0.0005488500000000, 0.0010391200000000 ] - [ -0.0025188000000000, -0.0019939300000000, 0.0050736900000000 ] - [ -0.0001594100000000, -0.0012347000000000, 0.0010247100000000 ] - [ 0.0007202100000000, -0.0060790900000000, 0.0076572900000000 ] - [ -0.0014866200000000, 0.0003965200000000, 0.0009576300000000 ] - [ 0.0243781800000000, 0.0289127300000000, 0.0073438200000000 ] - [ 0.0005868300000000, -0.0019231400000000, -0.0031944700000000 ] - [ -0.0000706100000000, -0.0000243400000000, 0.0018761300000000 ] - [ 0.0010065700000000, 0.0006555900000000, 0.0013003500000000 ] - [ 0.0003188200000000, -0.0017270000000000, -0.0006799100000000 ] - [ -0.0001724700000000, 0.0005024100000000, -0.0002411500000000 ] - [ -0.0031071100000000, 0.0011094500000000, 0.0042277200000000 ] - [ -0.0006729700000000, 0.0002675500000000, 0.0019337000000000 ] - [ -0.0360994300000000, -0.0206065400000000, 0.0041374100000000 ] - [ 0.0009525400000000, 0.0009807800000000, -0.0028871500000000 ] - [ -0.0010791700000000, 0.0000896200000000, 0.0019187600000000 ] - [ -0.0004550200000000, -0.0000342300000000, 0.0008160900000000 ] - [ -0.0019549700000000, -0.0040850800000000, -0.0046620700000000 ] - [ -0.0007763600000000, -0.0019616400000000, -0.0043540700000000 ] - [ -0.0010193800000000, 0.0004568200000000, 0.0025377900000000 ] - [ -0.0011134300000000, 0.0004485300000000, 0.0025105700000000 ] - [ 0.0007163700000000, -0.0032661600000000, 0.0014355500000000 ] - [ -0.0039324400000000, 0.0018987200000000, 0.0002166400000000 ] - [ 0.0002437800000000, 0.0002417700000000, 0.0015927800000000 ] - [ 0.0020795200000000, -0.0026248300000000, 0.0020707600000000 ] - [ 0.0013462700000000, -0.0058808300000000, 0.0047028000000000 ] - [ -0.0008304300000000, 0.0003117200000000, 0.0005696600000000 ] - [ -0.0074695800000000, 0.0019641200000000, 0.0020734900000000 ] - [ -0.0004766200000000, -0.0014974900000000, 0.0013363600000000 ] - [ 0.0042471600000000, 0.0018054600000000, -0.0101344000000000 ] - [ -0.0000291500000000, -0.0008548500000000, -0.0019543600000000 ] - [ 0.0014109100000000, 0.0134523900000000, 0.0172270900000000 ] - [ -0.0001398000000000, -0.0007696600000000, 0.0015970600000000 ] - [ -0.0006267000000000, 0.0016620500000000, -0.0032059300000000 ] - [ 0.0009830000000000, -0.0021652100000000, -0.0040587800000000 ] - [ -0.0025704800000000, -0.0041931800000000, 0.0029888600000000 ] - [ -0.0014552400000000, 0.0038468900000000, 0.0029290800000000 ]- atom: 37 displacement: [ 0.0025063830239564, 0.0000000000000000, -0.0096808080312143 ] forces: - [ 0.0136180400000000, -0.0148600100000000, -0.0681312200000000 ] - [ 0.0006908500000000, 0.0001184200000000, -0.0023049700000000 ] - [ 0.0014729700000000, -0.0016254900000000, 0.0071487300000000 ] - [ -0.0004879200000000, 0.0017593300000000, 0.0022669400000000 ] - [ 0.0031332100000000, -0.0020368100000000, -0.0098394800000000 ] - [ -0.0003433800000000, -0.0003306700000000, -0.0032196700000000 ] - [ -0.0021683100000000, 0.0018816400000000, 0.0046337100000000 ] - [ -0.0012000600000000, 0.0011409900000000, 0.0028256300000000 ] - [ -0.0100904500000000, 0.0000722100000000, 0.0081940000000000 ] - [ 0.0013768200000000, -0.0006996300000000, -0.0002556700000000 ] - [ 0.0004744000000000, -0.0032038100000000, 0.0041642400000000 ] - [ -0.0003128900000000, 0.0018468100000000, 0.0011268200000000 ] - [ -0.0052864300000000, -0.0085398300000000, -0.0000560800000000 ] - [ -0.0007963300000000, 0.0022399300000000, -0.0038408700000000 ] - [ -0.0010501000000000, 0.0019357100000000, 0.0037334600000000 ] - [ 0.0000579400000000, 0.0005734500000000, 0.0029954400000000 ] - [ 0.0229540100000000, 0.0000549900000000, -0.0574182500000000 ] - [ 0.0005720700000000, 0.0010797700000000, -0.0033582600000000 ] - [ -0.0016518700000000, 0.0015270300000000, 0.0041119700000000 ] - [ -0.0010401400000000, 0.0011817100000000, 0.0027447100000000 ] - [ 0.0092176400000000, -0.0080763700000000, 0.0001645000000000 ] - [ 0.0006284600000000, 0.0016540100000000, -0.0009611500000000 ] - [ -0.0032696400000000, 0.0015366400000000, 0.0034158500000000 ] - [ 0.0001143200000000, 0.0005620200000000, 0.0010735100000000 ] - [ 0.0047307100000000, 0.0044331500000000, 0.0042833700000000 ] - [ -0.0003480800000000, -0.0004862600000000, 0.0021789200000000 ] - [ 0.0005740000000000, -0.0025016900000000, -0.0044452400000000 ] - [ 0.0008756400000000, -0.0012424200000000, -0.0023192500000000 ] - [ 0.0155822700000000, -0.0290821700000000, -0.0234131000000000 ] - [ -0.0010735800000000, 0.0012788000000000, 0.0019416200000000 ] - [ 0.0006090700000000, 0.0009159600000000, -0.0021551400000000 ] - [ 0.0006289700000000, -0.0006687100000000, -0.0007910900000000 ] - [ -0.0076121700000000, -0.0039227400000000, 0.0069944100000000 ] - [ -0.0006623600000000, 0.0005609000000000, 0.0012313800000000 ] - [ 0.0025328700000000, 0.0015106000000000, -0.0043787000000000 ] - [ 0.0010389200000000, -0.0000788900000000, -0.0024766700000000 ] - [ -0.0516217100000000, 0.0685598600000000, 0.2226186300000000 ] - [ -0.0009928300000000, -0.0001416400000000, 0.0018635300000000 ] - [ -0.0004578500000000, -0.0019714400000000, -0.0048141400000000 ] - [ -0.0008279100000000, -0.0014870300000000, -0.0020748200000000 ] - [ -0.0188883500000000, 0.0020211300000000, -0.0446875300000000 ] - [ 0.0008994000000000, -0.0009977900000000, 0.0007611300000000 ] - [ 0.0048712200000000, 0.0038146100000000, -0.0090201700000000 ] - [ 0.0006248100000000, -0.0006153000000000, -0.0006733700000000 ] - [ 0.0010711800000000, 0.0007322900000000, -0.0037700200000000 ] - [ -0.0012786200000000, -0.0000328500000000, 0.0002776800000000 ] - [ -0.0021643600000000, 0.0047748600000000, -0.0062437000000000 ] - [ 0.0000483200000000, -0.0016473100000000, 0.0003201600000000 ] - [ -0.0228206700000000, -0.0300257900000000, -0.0088041200000000 ] - [ 0.0008531700000000, 0.0006628500000000, 0.0018993800000000 ] - [ 0.0015126600000000, -0.0012256600000000, -0.0031480400000000 ] - [ 0.0004326400000000, -0.0019153600000000, -0.0025828900000000 ] - [ -0.0009046500000000, 0.0019924500000000, 0.0022334000000000 ] - [ -0.0003815900000000, -0.0002418600000000, 0.0017699800000000 ] - [ 0.0025324300000000, -0.0008375400000000, -0.0026787500000000 ] - [ 0.0001208300000000, -0.0000051900000000, -0.0004054500000000 ] - [ 0.0368629900000000, 0.0209562100000000, -0.0055534000000000 ] - [ -0.0003979600000000, -0.0007201100000000, 0.0013573000000000 ] - [ 0.0016315100000000, 0.0001775200000000, -0.0034340000000000 ] - [ 0.0010062900000000, 0.0002954700000000, -0.0023402100000000 ] - [ 0.0003348000000000, 0.0028914400000000, 0.0042717100000000 ] - [ -0.0008271900000000, 0.0007909200000000, 0.0039747800000000 ] - [ -0.0005840500000000, -0.0016175500000000, -0.0028920800000000 ] - [ -0.0004907400000000, -0.0016181200000000, -0.0028717200000000 ] - [ 0.0008681300000000, 0.0020638200000000, -0.0010324800000000 ] - [ 0.0055388100000000, -0.0030629400000000, 0.0001596000000000 ] - [ 0.0013574200000000, -0.0014014800000000, -0.0012290600000000 ] - [ -0.0004685000000000, 0.0014435800000000, -0.0016988400000000 ] - [ -0.0027917700000000, 0.0046398000000000, -0.0034075900000000 ] - [ -0.0006066500000000, -0.0015708100000000, 0.0007197500000000 ] - [ 0.0059224500000000, -0.0031766400000000, -0.0007965400000000 ] - [ -0.0009624700000000, 0.0002434300000000, -0.0000577600000000 ] - [ -0.0042597000000000, -0.0018238300000000, 0.0101018500000000 ] - [ 0.0000278300000000, 0.0008418100000000, 0.0019430400000000 ] - [ -0.0021876800000000, -0.0128770600000000, -0.0157532800000000 ] - [ 0.0001390100000000, 0.0007511400000000, -0.0015820500000000 ] - [ 0.0006381200000000, -0.0016785300000000, 0.0031779000000000 ] - [ -0.0009746900000000, 0.0021517500000000, 0.0040453400000000 ] - [ 0.0026534700000000, 0.0042482100000000, -0.0029131400000000 ] - [ 0.0014530000000000, -0.0038699000000000, -0.0028944500000000 ]- atom: 73 displacement: [ 0.0099996863728297, 0.0000000000000000, -0.0000791987692056 ] forces: - [ -0.0127774000000000, 0.0171179000000000, -0.0138263700000000 ] - [ -0.0011458000000000, -0.0006827600000000, -0.0002387000000000 ] - [ -0.0127685100000000, -0.0155078300000000, -0.0137984000000000 ] - [ -0.0011594400000000, 0.0023130300000000, -0.0002407600000000 ] - [ 0.0029253900000000, 0.0014442100000000, -0.0021960800000000 ] - [ 0.0005427700000000, 0.0001030500000000, -0.0010571300000000 ] - [ -0.0029052100000000, 0.0153879200000000, 0.0249719300000000 ] - [ -0.0034493400000000, -0.0015517800000000, 0.0024371100000000 ] - [ -0.0019495800000000, -0.0140300500000000, 0.0243804600000000 ] - [ -0.0026351300000000, 0.0029282900000000, 0.0019383100000000 ] - [ 0.0037930700000000, -0.0000903800000000, -0.0026821100000000 ] - [ 0.0014182700000000, 0.0012716500000000, -0.0015682800000000 ] - [ 0.0081620400000000, -0.0028538200000000, 0.0009429600000000 ] - [ 0.0010546800000000, -0.0012160700000000, 0.0038512300000000 ] - [ 0.0082007000000000, 0.0044693200000000, 0.0008914200000000 ] - [ 0.0010617400000000, 0.0028568800000000, 0.0038791700000000 ] - [ -0.0043263100000000, -0.0008815400000000, 0.0004676500000000 ] - [ -0.0011817100000000, 0.0004310300000000, 0.0009059500000000 ] - [ 0.0224193500000000, 0.0040661400000000, -0.0215033100000000 ] - [ 0.0001275400000000, 0.0002774000000000, -0.0002376700000000 ] - [ 0.0232420500000000, -0.0028767500000000, -0.0215500500000000 ] - [ 0.0009915600000000, 0.0011018200000000, -0.0007340700000000 ] - [ -0.0034432500000000, 0.0022395800000000, -0.0000221500000000 ] - [ -0.0003147900000000, 0.0009397500000000, 0.0004129100000000 ] - [ 0.0002442200000000, -0.0002774700000000, 0.0009263100000000 ] - [ 0.0006139400000000, -0.0002149400000000, 0.0001194000000000 ] - [ 0.0369456500000000, 0.0292872300000000, 0.0079522800000000 ] - [ 0.0001763700000000, 0.0005344000000000, -0.0003204500000000 ] - [ 0.0104488300000000, -0.0016026200000000, -0.0076381100000000 ] - [ 0.0013592100000000, 0.0006556900000000, 0.0004787800000000 ] - [ -0.0022573500000000, 0.0042450500000000, 0.0049575400000000 ] - [ -0.0004724900000000, -0.0011133400000000, 0.0018195200000000 ] - [ -0.0017148400000000, -0.0039959500000000, 0.0034460000000000 ] - [ 0.0000780300000000, 0.0013644500000000, 0.0002789900000000 ] - [ 0.0110176300000000, 0.0018735100000000, -0.0091729500000000 ] - [ 0.0018963000000000, -0.0003902300000000, -0.0010423100000000 ] - [ 0.0026241700000000, -0.0003677100000000, 0.0051777400000000 ] - [ -0.0002457900000000, -0.0001289400000000, -0.0000545100000000 ] - [ 0.0089410100000000, 0.0022693500000000, 0.0038761300000000 ] - [ -0.0009946800000000, -0.0012227300000000, -0.0003934900000000 ] - [ 0.0102251500000000, -0.0034220100000000, 0.0045488800000000 ] - [ 0.0006100100000000, 0.0000411500000000, -0.0000230700000000 ] - [ 0.0042217900000000, -0.0007905100000000, 0.0055482000000000 ] - [ 0.0013624100000000, -0.0010479700000000, 0.0003159900000000 ] - [ 0.0363839400000000, -0.0320959900000000, 0.0100181000000000 ] - [ -0.0012246200000000, -0.0018118700000000, 0.0009676300000000 ] - [ -0.0011951900000000, -0.0009695900000000, 0.0022052900000000 ] - [ -0.0008236500000000, -0.0010501800000000, 0.0014119200000000 ] - [ 0.0013437400000000, -0.0000208800000000, -0.0002574800000000 ] - [ 0.0008566100000000, -0.0006991300000000, -0.0009869300000000 ] - [ -0.0021903500000000, -0.0120974000000000, -0.0062384000000000 ] - [ -0.0009112200000000, -0.0011817900000000, -0.0009954900000000 ] - [ -0.0124652100000000, 0.0015022700000000, 0.0090878900000000 ] - [ -0.0016797300000000, 0.0007498500000000, 0.0007012600000000 ] - [ -0.0007312400000000, 0.0005631000000000, -0.0014749000000000 ] - [ 0.0002771200000000, -0.0004958700000000, -0.0002557600000000 ] - [ -0.0001447500000000, -0.0002902900000000, -0.0030112900000000 ] - [ 0.0008240500000000, 0.0007480000000000, -0.0017768400000000 ] - [ -0.0119169100000000, -0.0012042900000000, 0.0076182700000000 ] - [ -0.0011359900000000, -0.0005016800000000, -0.0008306000000000 ] - [ -0.0021310000000000, 0.0004974400000000, 0.0005071200000000 ] - [ -0.0024228800000000, -0.0013046700000000, -0.0012267500000000 ] - [ -0.0041043900000000, 0.0003311000000000, -0.0025515900000000 ] - [ -0.0077627700000000, -0.0081691100000000, -0.0047410600000000 ] - [ -0.0024803000000000, -0.0015349400000000, -0.0022042100000000 ] - [ -0.0061186900000000, 0.0069231800000000, -0.0042967600000000 ] - [ -0.0005320800000000, -0.0016733600000000, 0.0008940300000000 ] - [ -0.0008225100000000, 0.0001358900000000, -0.0008678700000000 ] - [ -0.0041570900000000, 0.0110009600000000, -0.0048342600000000 ] - [ -0.0023474200000000, -0.0000929900000000, 0.0002962900000000 ] - [ -0.0000987900000000, -0.0012303000000000, 0.0010250900000000 ] - [ -0.0005792100000000, -0.0005600300000000, 0.0002957100000000 ] - [ -0.1401791500000000, 0.0015119700000000, -0.0021338300000000 ] - [ -0.0026294000000000, 0.0000129300000000, -0.0007829600000000 ] - [ 0.0007964200000000, -0.0000156300000000, -0.0041626500000000 ] - [ -0.0004304500000000, -0.0000028400000000, -0.0003636900000000 ] - [ 0.0295293400000000, 0.0001182900000000, 0.0109721800000000 ] - [ 0.0293851600000000, -0.0000259700000000, -0.0073439900000000 ] - [ 0.0004231800000000, -0.0000092400000000, -0.0011051200000000 ] - [ 0.0004332100000000, -0.0000103100000000, 0.0002168000000000 ]- atom: 73 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0080056400000000, -0.0051409200000000, -0.0047965900000000 ] - [ -0.0026017800000000, 0.0059922600000000, 0.0014529500000000 ] - [ -0.0080056400000000, -0.0051409200000000, 0.0047965900000000 ] - [ 0.0026017800000000, 0.0059922600000000, -0.0014529500000000 ] - [ -0.0005302700000000, -0.0003107100000000, -0.0013868700000000 ] - [ -0.0007340200000000, 0.0018349200000000, 0.0023433000000000 ] - [ 0.0047055200000000, 0.0190044300000000, 0.0196213600000000 ] - [ -0.0003814700000000, 0.0060400000000000, -0.0032026000000000 ] - [ -0.0047055200000000, 0.0190044300000000, -0.0196213600000000 ] - [ 0.0003814700000000, 0.0060400000000000, 0.0032026000000000 ] - [ 0.0005302700000000, -0.0003107100000000, 0.0013868700000000 ] - [ 0.0007340200000000, 0.0018349200000000, -0.0023433000000000 ] - [ -0.0006593500000000, -0.0033357200000000, 0.0057793300000000 ] - [ -0.0014118400000000, 0.0055882500000000, -0.0052216700000000 ] - [ 0.0006593500000000, -0.0033357200000000, -0.0057793300000000 ] - [ 0.0014118400000000, 0.0055882500000000, 0.0052216700000000 ] - [ -0.0024546800000000, -0.0016265700000000, 0.0010540100000000 ] - [ 0.0010604400000000, 0.0027303600000000, -0.0003029000000000 ] - [ -0.0040797200000000, -0.0178326800000000, -0.0162364700000000 ] - [ 0.0009716500000000, 0.0056186900000000, 0.0038091100000000 ] - [ 0.0040797200000000, -0.0178326800000000, 0.0162364700000000 ] - [ -0.0009716500000000, 0.0056186900000000, -0.0038091100000000 ] - [ 0.0024546800000000, -0.0016265700000000, -0.0010540100000000 ] - [ -0.0010604400000000, 0.0027303600000000, 0.0003029000000000 ] - [ 0.0008506700000000, 0.0005802200000000, 0.0002402500000000 ] - [ 0.0005863100000000, -0.0019829100000000, -0.0018871600000000 ] - [ 0.0384209300000000, 0.0626576200000000, 0.0224777400000000 ] - [ -0.0010345000000000, -0.0079375300000000, -0.0008228900000000 ] - [ -0.0063121700000000, 0.0000265400000000, 0.0101936700000000 ] - [ 0.0018718700000000, -0.0028643900000000, -0.0021851100000000 ] - [ 0.0009531600000000, 0.0015711100000000, 0.0003044700000000 ] - [ -0.0008797700000000, -0.0010228600000000, 0.0022453100000000 ] - [ -0.0009531600000000, 0.0015711100000000, -0.0003044700000000 ] - [ 0.0008797700000000, -0.0010228600000000, -0.0022453100000000 ] - [ 0.0063121700000000, 0.0000265400000000, -0.0101936700000000 ] - [ -0.0018718700000000, -0.0028643900000000, 0.0021851100000000 ] - [ -0.0001527900000000, 0.0023127400000000, 0.0018693600000000 ] - [ -0.0014720000000000, -0.0029303900000000, -0.0012393800000000 ] - [ 0.0000550700000000, 0.0199887000000000, 0.0135182400000000 ] - [ -0.0032265400000000, -0.0052747200000000, -0.0015909000000000 ] - [ -0.0000550700000000, 0.0199887000000000, -0.0135182400000000 ] - [ 0.0032265400000000, -0.0052747200000000, 0.0015909000000000 ] - [ 0.0001527900000000, 0.0023127400000000, -0.0018693600000000 ] - [ 0.0014720000000000, -0.0029303900000000, 0.0012393800000000 ] - [ -0.0384209300000000, 0.0626576200000000, -0.0224777400000000 ] - [ 0.0010345000000000, -0.0079375300000000, 0.0008228900000000 ] - [ -0.0008506700000000, 0.0005802200000000, -0.0002402500000000 ] - [ -0.0005863100000000, -0.0019829100000000, 0.0018871600000000 ] - [ 0.0015527300000000, 0.0003855900000000, -0.0005289400000000 ] - [ 0.0000487800000000, -0.0016638200000000, -0.0005290400000000 ] - [ -0.0035300900000000, 0.0046400600000000, 0.0064288100000000 ] - [ -0.0017734500000000, -0.0079828000000000, -0.0042955900000000 ] - [ -0.0000795800000000, 0.0041363000000000, -0.0042659000000000 ] - [ 0.0007371000000000, -0.0021512200000000, 0.0018369700000000 ] - [ -0.0018890200000000, 0.0032932300000000, 0.0023581000000000 ] - [ 0.0010815000000000, -0.0025146900000000, -0.0006902500000000 ] - [ 0.0018890200000000, 0.0032932300000000, -0.0023581000000000 ] - [ -0.0010815000000000, -0.0025146900000000, 0.0006902500000000 ] - [ 0.0000795800000000, 0.0041363000000000, 0.0042659000000000 ] - [ -0.0007371000000000, -0.0021512200000000, -0.0018369700000000 ] - [ -0.0010249600000000, -0.0008162600000000, -0.0024726500000000 ] - [ -0.0001676500000000, -0.0006525500000000, 0.0017021600000000 ] - [ -0.0009125300000000, -0.0021235400000000, 0.0037750200000000 ] - [ -0.0052790700000000, -0.0093875700000000, -0.0057179400000000 ] - [ 0.0009125300000000, -0.0021235400000000, -0.0037750200000000 ] - [ 0.0052790700000000, -0.0093875700000000, 0.0057179400000000 ] - [ 0.0010249600000000, -0.0008162600000000, 0.0024726500000000 ] - [ 0.0001676500000000, -0.0006525500000000, -0.0017021600000000 ] - [ 0.0035300900000000, 0.0046400600000000, -0.0064288100000000 ] - [ 0.0017734500000000, -0.0079828000000000, 0.0042955900000000 ] - [ -0.0015527300000000, 0.0003855900000000, 0.0005289400000000 ] - [ -0.0000487800000000, -0.0016638200000000, 0.0005290400000000 ] - [ 0.0000000000000000, -0.1821943300000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0163900200000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0021850500000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0022612300000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0139939200000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0140376900000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0000091400000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000072900000000, 0.0000000000000000 ]- atom: 73 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0080831800000000, 0.0068944500000000, 0.0047586700000000 ] - [ 0.0025842600000000, -0.0043814200000000, -0.0014322400000000 ] - [ 0.0080831800000000, 0.0068944500000000, -0.0047586700000000 ] - [ -0.0025842600000000, -0.0043814200000000, 0.0014322400000000 ] - [ -0.0003340400000000, 0.0016863100000000, 0.0018838700000000 ] - [ -0.0001454600000000, -0.0004769500000000, -0.0018439100000000 ] - [ -0.0057230100000000, -0.0177428400000000, -0.0192310600000000 ] - [ -0.0005135800000000, -0.0047067200000000, 0.0036486800000000 ] - [ 0.0057230100000000, -0.0177428400000000, 0.0192310600000000 ] - [ 0.0005135800000000, -0.0047067200000000, -0.0036486800000000 ] - [ 0.0003340400000000, 0.0016863100000000, -0.0018838700000000 ] - [ 0.0001454600000000, -0.0004769500000000, 0.0018439100000000 ] - [ 0.0006612200000000, 0.0049038300000000, -0.0057777100000000 ] - [ 0.0014146100000000, -0.0039687500000000, 0.0052370200000000 ] - [ -0.0006612200000000, 0.0049038300000000, 0.0057777100000000 ] - [ -0.0014146100000000, -0.0039687500000000, -0.0052370200000000 ] - [ 0.0015836600000000, 0.0029817800000000, -0.0005792700000000 ] - [ -0.0019367600000000, -0.0013628500000000, 0.0008120500000000 ] - [ 0.0030706500000000, 0.0190968200000000, 0.0167758400000000 ] - [ -0.0018367000000000, -0.0042618500000000, -0.0033323300000000 ] - [ -0.0030706500000000, 0.0190968200000000, -0.0167758400000000 ] - [ 0.0018367000000000, -0.0042618500000000, 0.0033323300000000 ] - [ -0.0015836600000000, 0.0029817800000000, 0.0005792700000000 ] - [ 0.0019367600000000, -0.0013628500000000, -0.0008120500000000 ] - [ 0.0005842300000000, -0.0018452100000000, -0.0015282800000000 ] - [ 0.0008566800000000, 0.0007306900000000, 0.0006024700000000 ] - [ -0.0390483700000000, -0.0660089400000000, -0.0250137000000000 ] - [ 0.0025009100000000, 0.0066751800000000, -0.0004310200000000 ] - [ 0.0057898000000000, 0.0002193800000000, -0.0087167300000000 ] - [ -0.0024274900000000, 0.0031299700000000, 0.0037004400000000 ] - [ -0.0015031100000000, -0.0013414600000000, 0.0012106700000000 ] - [ 0.0003150500000000, 0.0012960200000000, -0.0007109800000000 ] - [ 0.0015031100000000, -0.0013414600000000, -0.0012106700000000 ] - [ -0.0003150500000000, 0.0012960200000000, 0.0007109800000000 ] - [ -0.0057898000000000, 0.0002193800000000, 0.0087167300000000 ] - [ 0.0024274900000000, 0.0031299700000000, -0.0037004400000000 ] - [ -0.0014329300000000, -0.0034902300000000, -0.0022114800000000 ] - [ -0.0001271600000000, 0.0017579200000000, 0.0008616400000000 ] - [ -0.0015449200000000, -0.0211769000000000, -0.0140824500000000 ] - [ 0.0016200800000000, 0.0041097900000000, 0.0012348100000000 ] - [ 0.0015449200000000, -0.0211769000000000, 0.0140824500000000 ] - [ -0.0016200800000000, 0.0041097900000000, -0.0012348100000000 ] - [ 0.0014329300000000, -0.0034902300000000, 0.0022114800000000 ] - [ 0.0001271600000000, 0.0017579200000000, -0.0008616400000000 ] - [ 0.0390483700000000, -0.0660089400000000, 0.0250137000000000 ] - [ -0.0025009100000000, 0.0066751800000000, 0.0004310200000000 ] - [ -0.0005842300000000, -0.0018452100000000, 0.0015282800000000 ] - [ -0.0008566800000000, 0.0007306900000000, -0.0006024700000000 ] - [ -0.0001133800000000, -0.0016301200000000, -0.0007455500000000 ] - [ 0.0013895900000000, 0.0004009600000000, -0.0007637400000000 ] - [ 0.0050732900000000, -0.0057410400000000, -0.0077117200000000 ] - [ 0.0031950600000000, 0.0067281600000000, 0.0030182100000000 ] - [ -0.0005255400000000, -0.0038510500000000, 0.0058157100000000 ] - [ -0.0012828200000000, 0.0024105900000000, -0.0003202100000000 ] - [ 0.0013283300000000, -0.0030237700000000, -0.0008494900000000 ] - [ -0.0016356600000000, 0.0027741500000000, 0.0022262600000000 ] - [ -0.0013283300000000, -0.0030237700000000, 0.0008494900000000 ] - [ 0.0016356600000000, 0.0027741500000000, -0.0022262600000000 ] - [ 0.0005255400000000, -0.0038510500000000, -0.0058157100000000 ] - [ 0.0012828200000000, 0.0024105900000000, 0.0003202100000000 ] - [ -0.0005732800000000, -0.0003380800000000, 0.0021049500000000 ] - [ -0.0014418800000000, -0.0005263400000000, -0.0020790600000000 ] - [ -0.0006608600000000, 0.0009884600000000, -0.0041305800000000 ] - [ 0.0036719100000000, 0.0081923100000000, 0.0053223200000000 ] - [ 0.0006608600000000, 0.0009884600000000, 0.0041305800000000 ] - [ -0.0036719100000000, 0.0081923100000000, -0.0053223200000000 ] - [ 0.0005732800000000, -0.0003380800000000, -0.0021049500000000 ] - [ 0.0014418800000000, -0.0005263400000000, 0.0020790600000000 ] - [ -0.0050732900000000, -0.0057410400000000, 0.0077117200000000 ] - [ -0.0031950600000000, 0.0067281600000000, -0.0030182100000000 ] - [ 0.0001133800000000, -0.0016301200000000, 0.0007455500000000 ] - [ -0.0013895900000000, 0.0004009600000000, 0.0007637400000000 ] - [ 0.0000000000000000, 0.1864454300000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0163973300000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0021680600000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0022811200000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0140722600000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0140325700000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0000249400000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0000097900000000, 0.0000000000000000 ]- atom: 73 displacement: [ -0.0025063830239564, 0.0000000000000000, 0.0096808080312143 ] forces: - [ 0.0061012800000000, -0.0175944000000000, 0.0265389500000000 ] - [ -0.0009579900000000, 0.0045463800000000, 0.0006974100000000 ] - [ 0.0061130400000000, 0.0190405200000000, 0.0263355800000000 ] - [ -0.0009579200000000, -0.0029131000000000, 0.0007192500000000 ] - [ -0.0060279300000000, 0.0004591700000000, 0.0076896600000000 ] - [ -0.0009245400000000, 0.0025890400000000, 0.0037660600000000 ] - [ 0.0113857900000000, 0.0107274400000000, -0.0006603600000000 ] - [ 0.0011833200000000, -0.0034925900000000, -0.0038309200000000 ] - [ 0.0123766000000000, -0.0093569900000000, -0.0013760700000000 ] - [ 0.0020775800000000, 0.0048519500000000, -0.0043853900000000 ] - [ -0.0051321100000000, 0.0008888100000000, 0.0071906600000000 ] - [ -0.0000575100000000, -0.0012147100000000, 0.0032741400000000 ] - [ -0.0024732500000000, 0.0100102100000000, 0.0027035000000000 ] - [ 0.0001339000000000, -0.0004343100000000, 0.0002513600000000 ] - [ -0.0024775400000000, -0.0083316500000000, 0.0027513500000000 ] - [ 0.0001359800000000, 0.0020585000000000, 0.0003000500000000 ] - [ -0.0011725300000000, 0.0042898700000000, 0.0098250300000000 ] - [ -0.0008338300000000, 0.0003850000000000, 0.0025209300000000 ] - [ -0.0344530300000000, -0.0192869600000000, 0.0053550700000000 ] - [ -0.0003445300000000, 0.0011638700000000, -0.0017338200000000 ] - [ -0.0340303000000000, 0.0208495700000000, 0.0049275100000000 ] - [ 0.0005293400000000, 0.0002075600000000, -0.0022590800000000 ] - [ -0.0003053800000000, -0.0029057600000000, 0.0092819900000000 ] - [ 0.0000311000000000, 0.0009751000000000, 0.0020394200000000 ] - [ 0.0015508900000000, -0.0023654100000000, -0.0058056300000000 ] - [ 0.0005235900000000, -0.0021255400000000, -0.0033591300000000 ] - [ 0.0042006900000000, 0.0158011900000000, 0.0231626000000000 ] - [ 0.0015649600000000, 0.0013211800000000, 0.0025702500000000 ] - [ -0.0062450400000000, 0.0053375300000000, -0.0004519300000000 ] - [ -0.0008106400000000, -0.0029277600000000, 0.0007285300000000 ] - [ 0.0059700700000000, -0.0061280300000000, -0.0076918300000000 ] - [ 0.0003805200000000, 0.0019886600000000, -0.0007633100000000 ] - [ 0.0065496600000000, 0.0064170300000000, -0.0092411800000000 ] - [ 0.0009307300000000, -0.0017389100000000, -0.0022817600000000 ] - [ -0.0055919600000000, -0.0050250800000000, -0.0020419800000000 ] - [ -0.0002363700000000, 0.0031750100000000, -0.0008229500000000 ] - [ -0.0022790200000000, -0.0028768500000000, -0.0118090100000000 ] - [ -0.0005959300000000, -0.0017620400000000, -0.0020686800000000 ] - [ -0.0050992700000000, 0.0074445400000000, 0.0138708400000000 ] - [ -0.0006352300000000, 0.0005496400000000, 0.0014738700000000 ] - [ -0.0043602600000000, -0.0091362800000000, 0.0157279400000000 ] - [ 0.0009706000000000, -0.0017310100000000, 0.0018633600000000 ] - [ -0.0006691900000000, 0.0017158700000000, -0.0113938900000000 ] - [ 0.0010066700000000, 0.0005923700000000, -0.0017102100000000 ] - [ 0.0027524300000000, -0.0170562700000000, 0.0242987300000000 ] - [ 0.0001304200000000, -0.0025770200000000, 0.0038788300000000 ] - [ 0.0001039100000000, 0.0011186900000000, -0.0045239800000000 ] - [ -0.0009110700000000, 0.0008628700000000, -0.0020752500000000 ] - [ 0.0008624900000000, -0.0041206900000000, -0.0065823100000000 ] - [ 0.0005312700000000, -0.0011151600000000, -0.0027350000000000 ] - [ 0.0067249100000000, 0.0136068800000000, 0.0158227400000000 ] - [ 0.0010789600000000, -0.0006297200000000, 0.0013553900000000 ] - [ 0.0120943700000000, -0.0056947900000000, -0.0063126800000000 ] - [ -0.0006106200000000, 0.0005030700000000, 0.0013927800000000 ] - [ -0.0005621500000000, 0.0022136400000000, -0.0048309900000000 ] - [ -0.0000237600000000, -0.0002031000000000, -0.0000543700000000 ] - [ -0.0000473200000000, -0.0019727400000000, -0.0063799900000000 ] - [ 0.0005187800000000, 0.0004615700000000, -0.0015648000000000 ] - [ 0.0125875800000000, 0.0059246600000000, -0.0078456700000000 ] - [ -0.0000550000000000, -0.0002430100000000, -0.0001547200000000 ] - [ -0.0007639100000000, -0.0044409000000000, -0.0044782300000000 ] - [ 0.0013488700000000, 0.0001091000000000, -0.0026474100000000 ] - [ 0.0000072400000000, 0.0041883600000000, 0.0032898000000000 ] - [ -0.0041725300000000, -0.0021267100000000, 0.0025325000000000 ] - [ 0.0016111900000000, -0.0053644100000000, 0.0037073100000000 ] - [ -0.0025458300000000, 0.0008948300000000, 0.0029837200000000 ] - [ 0.0008429400000000, 0.0032525900000000, -0.0041142500000000 ] - [ 0.0029376800000000, -0.0012626700000000, -0.0022981000000000 ] - [ 0.0050925400000000, -0.0148758100000000, 0.0172956800000000 ] - [ -0.0003517100000000, -0.0006539000000000, 0.0026704600000000 ] - [ -0.0005740400000000, 0.0028453900000000, -0.0052801100000000 ] - [ -0.0009071800000000, -0.0001337100000000, -0.0014587900000000 ] - [ 0.0321800700000000, 0.0004608000000000, -0.1146731900000000 ] - [ -0.0001392200000000, -0.0000024100000000, -0.0050292400000000 ] - [ -0.0041248500000000, -0.0000080200000000, 0.0132897200000000 ] - [ -0.0002110600000000, -0.0000075800000000, 0.0042063300000000 ] - [ -0.0146112600000000, -0.0000063300000000, -0.0172045100000000 ] - [ 0.0031222400000000, 0.0000286500000000, -0.0126128400000000 ] - [ 0.0001589900000000, 0.0000038900000000, 0.0072925100000000 ] - [ -0.0011203900000000, -0.0000186700000000, 0.0069617200000000 ]