# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/efd279a7-c72f-4a81-b1c8-60d59b73c7e1/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 Tl3BS3 / P2_1/m (11) / materials id 29337](https://mdr.nims.go.jp/datasets/35ba0677-fab3-4f34-9d31-2b6c802c46ef) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P2_1/m" number: 11 Hall_symbol: "-P 2yb"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.389931230000000, 0.000000000000000, 0.069591610000000 ] # a - [ 0.000000000000000, 9.715873860000000, 0.000000000000000 ] # b - [ -0.839973400000000, 0.000000000000000, 6.479415270000000 ] # c points: - symbol: Tl # 1 coordinates: [ 0.178466320000000, 0.250000000000000, 0.021897280000000 ] mass: 204.383300 - symbol: Tl # 2 coordinates: [ 0.821533680000000, 0.750000000000000, 0.978102720000000 ] mass: 204.383300 - symbol: Tl # 3 coordinates: [ 0.271635840000000, 0.552979000000000, 0.671643030000000 ] mass: 204.383300 - symbol: Tl # 4 coordinates: [ 0.728364160000000, 0.052979000000000, 0.328356970000000 ] mass: 204.383300 - symbol: Tl # 5 coordinates: [ 0.728364160000000, 0.447021000000000, 0.328356970000000 ] mass: 204.383300 - symbol: Tl # 6 coordinates: [ 0.271635840000000, 0.947021000000000, 0.671643030000000 ] mass: 204.383300 - symbol: S # 7 coordinates: [ 0.327695970000000, 0.250000000000000, 0.561417180000000 ] mass: 32.065000 - symbol: S # 8 coordinates: [ 0.672304030000000, 0.750000000000000, 0.438582820000000 ] mass: 32.065000 - symbol: S # 9 coordinates: [ 0.752927860000000, 0.086634600000000, 0.827635760000000 ] mass: 32.065000 - symbol: S # 10 coordinates: [ 0.247072140000000, 0.586634600000000, 0.172364240000000 ] mass: 32.065000 - symbol: S # 11 coordinates: [ 0.247072140000000, 0.913365400000000, 0.172364240000000 ] mass: 32.065000 - symbol: S # 12 coordinates: [ 0.752927860000000, 0.413365400000000, 0.827635760000000 ] mass: 32.065000 - symbol: B # 13 coordinates: [ 0.612560350000000, 0.250000000000000, 0.740327670000000 ] mass: 10.811000 - symbol: B # 14 coordinates: [ 0.387439650000000, 0.750000000000000, 0.259672330000000 ] mass: 10.811000 reciprocal_lattice: # without 2pi - [ 0.185221101167434, 0.000000000000000, 0.024011549131555 ] # a* - [ 0.000000000000000, 0.102924349822714, 0.000000000000000 ] # b* - [ -0.001989351523107, 0.000000000000000, 0.154077020230460 ] # c*unit_cell: lattice: - [ 5.389931230000000, 0.000000000000000, 0.069591610000000 ] # a - [ 0.000000000000000, 9.715873860000000, 0.000000000000000 ] # b - [ -0.839973400000000, 0.000000000000000, 6.479415270000000 ] # c points: - symbol: Tl # 1 coordinates: [ 0.178466320000000, 0.250000000000000, 0.021897280000000 ] mass: 204.383300 reduced_to: 1 - symbol: Tl # 2 coordinates: [ 0.821533680000000, 0.750000000000000, 0.978102720000000 ] mass: 204.383300 reduced_to: 2 - symbol: Tl # 3 coordinates: [ 0.271635840000000, 0.552979000000000, 0.671643030000000 ] mass: 204.383300 reduced_to: 3 - symbol: Tl # 4 coordinates: [ 0.728364160000000, 0.052979000000000, 0.328356970000000 ] mass: 204.383300 reduced_to: 4 - symbol: Tl # 5 coordinates: [ 0.728364160000000, 0.447021000000000, 0.328356970000000 ] mass: 204.383300 reduced_to: 5 - symbol: Tl # 6 coordinates: [ 0.271635840000000, 0.947021000000000, 0.671643030000000 ] mass: 204.383300 reduced_to: 6 - symbol: S # 7 coordinates: [ 0.327695970000000, 0.250000000000000, 0.561417180000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 8 coordinates: [ 0.672304030000000, 0.750000000000000, 0.438582820000000 ] mass: 32.065000 reduced_to: 8 - symbol: S # 9 coordinates: [ 0.752927860000000, 0.086634600000000, 0.827635760000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 10 coordinates: [ 0.247072140000000, 0.586634600000000, 0.172364240000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 11 coordinates: [ 0.247072140000000, 0.913365400000000, 0.172364240000000 ] mass: 32.065000 reduced_to: 11 - symbol: S # 12 coordinates: [ 0.752927860000000, 0.413365400000000, 0.827635760000000 ] mass: 32.065000 reduced_to: 12 - symbol: B # 13 coordinates: [ 0.612560350000000, 0.250000000000000, 0.740327670000000 ] mass: 10.811000 reduced_to: 13 - symbol: B # 14 coordinates: [ 0.387439650000000, 0.750000000000000, 0.259672330000000 ] mass: 10.811000 reduced_to: 14supercell: lattice: - [ 10.779862460000000, 0.000000000000000, 0.139183220000000 ] # a - [ 0.000000000000000, 19.431747720000001, 0.000000000000000 ] # b - [ -1.679946800000000, 0.000000000000000, 12.958830539999999 ] # c points: - symbol: Tl # 1 coordinates: [ 0.089233160000000, 0.125000000000000, 0.010948640000000 ] mass: 204.383300 reduced_to: 1 - symbol: Tl # 2 coordinates: [ 0.589233160000000, 0.125000000000000, 0.010948640000000 ] mass: 204.383300 reduced_to: 1 - symbol: Tl # 3 coordinates: [ 0.089233160000000, 0.625000000000000, 0.010948640000000 ] mass: 204.383300 reduced_to: 1 - symbol: Tl # 4 coordinates: [ 0.589233160000000, 0.625000000000000, 0.010948640000000 ] mass: 204.383300 reduced_to: 1 - symbol: Tl # 5 coordinates: [ 0.089233160000000, 0.125000000000000, 0.510948640000000 ] mass: 204.383300 reduced_to: 1 - symbol: Tl # 6 coordinates: [ 0.589233160000000, 0.125000000000000, 0.510948640000000 ] mass: 204.383300 reduced_to: 1 - symbol: Tl # 7 coordinates: [ 0.089233160000000, 0.625000000000000, 0.510948640000000 ] mass: 204.383300 reduced_to: 1 - symbol: Tl # 8 coordinates: [ 0.589233160000000, 0.625000000000000, 0.510948640000000 ] mass: 204.383300 reduced_to: 1 - symbol: Tl # 9 coordinates: [ 0.410766840000000, 0.375000000000000, 0.489051360000000 ] mass: 204.383300 reduced_to: 9 - symbol: Tl # 10 coordinates: [ 0.910766840000000, 0.375000000000000, 0.489051360000000 ] mass: 204.383300 reduced_to: 9 - symbol: Tl # 11 coordinates: [ 0.410766840000000, 0.875000000000000, 0.489051360000000 ] mass: 204.383300 reduced_to: 9 - symbol: Tl # 12 coordinates: [ 0.910766840000000, 0.875000000000000, 0.489051360000000 ] mass: 204.383300 reduced_to: 9 - symbol: Tl # 13 coordinates: [ 0.410766840000000, 0.375000000000000, 0.989051360000000 ] mass: 204.383300 reduced_to: 9 - symbol: Tl # 14 coordinates: [ 0.910766840000000, 0.375000000000000, 0.989051360000000 ] mass: 204.383300 reduced_to: 9 - symbol: Tl # 15 coordinates: [ 0.410766840000000, 0.875000000000000, 0.989051360000000 ] mass: 204.383300 reduced_to: 9 - symbol: Tl # 16 coordinates: [ 0.910766840000000, 0.875000000000000, 0.989051360000000 ] mass: 204.383300 reduced_to: 9 - symbol: Tl # 17 coordinates: [ 0.135817920000000, 0.276489500000000, 0.335821515000000 ] mass: 204.383300 reduced_to: 17 - symbol: Tl # 18 coordinates: [ 0.635817920000000, 0.276489500000000, 0.335821515000000 ] mass: 204.383300 reduced_to: 17 - symbol: Tl # 19 coordinates: [ 0.135817920000000, 0.776489500000000, 0.335821515000000 ] mass: 204.383300 reduced_to: 17 - symbol: Tl # 20 coordinates: [ 0.635817920000000, 0.776489500000000, 0.335821515000000 ] mass: 204.383300 reduced_to: 17 - symbol: Tl # 21 coordinates: [ 0.135817920000000, 0.276489500000000, 0.835821515000000 ] mass: 204.383300 reduced_to: 17 - symbol: Tl # 22 coordinates: [ 0.635817920000000, 0.276489500000000, 0.835821515000000 ] mass: 204.383300 reduced_to: 17 - symbol: Tl # 23 coordinates: [ 0.135817920000000, 0.776489500000000, 0.835821515000000 ] mass: 204.383300 reduced_to: 17 - symbol: Tl # 24 coordinates: [ 0.635817920000000, 0.776489500000000, 0.835821515000000 ] mass: 204.383300 reduced_to: 17 - symbol: Tl # 25 coordinates: [ 0.364182080000000, 0.026489500000000, 0.164178485000000 ] mass: 204.383300 reduced_to: 25 - symbol: Tl # 26 coordinates: [ 0.864182080000000, 0.026489500000000, 0.164178485000000 ] mass: 204.383300 reduced_to: 25 - symbol: Tl # 27 coordinates: [ 0.364182080000000, 0.526489500000000, 0.164178485000000 ] mass: 204.383300 reduced_to: 25 - symbol: Tl # 28 coordinates: [ 0.864182080000000, 0.526489500000000, 0.164178485000000 ] mass: 204.383300 reduced_to: 25 - symbol: Tl # 29 coordinates: [ 0.364182080000000, 0.026489500000000, 0.664178485000000 ] mass: 204.383300 reduced_to: 25 - symbol: Tl # 30 coordinates: [ 0.864182080000000, 0.026489500000000, 0.664178485000000 ] mass: 204.383300 reduced_to: 25 - symbol: Tl # 31 coordinates: [ 0.364182080000000, 0.526489500000000, 0.664178485000000 ] mass: 204.383300 reduced_to: 25 - symbol: Tl # 32 coordinates: [ 0.864182080000000, 0.526489500000000, 0.664178485000000 ] mass: 204.383300 reduced_to: 25 - symbol: Tl # 33 coordinates: [ 0.364182080000000, 0.223510500000000, 0.164178485000000 ] mass: 204.383300 reduced_to: 33 - symbol: Tl # 34 coordinates: [ 0.864182080000000, 0.223510500000000, 0.164178485000000 ] mass: 204.383300 reduced_to: 33 - symbol: Tl # 35 coordinates: [ 0.364182080000000, 0.723510500000000, 0.164178485000000 ] mass: 204.383300 reduced_to: 33 - symbol: Tl # 36 coordinates: [ 0.864182080000000, 0.723510500000000, 0.164178485000000 ] mass: 204.383300 reduced_to: 33 - symbol: Tl # 37 coordinates: [ 0.364182080000000, 0.223510500000000, 0.664178485000000 ] mass: 204.383300 reduced_to: 33 - symbol: Tl # 38 coordinates: [ 0.864182080000000, 0.223510500000000, 0.664178485000000 ] mass: 204.383300 reduced_to: 33 - symbol: Tl # 39 coordinates: [ 0.364182080000000, 0.723510500000000, 0.664178485000000 ] mass: 204.383300 reduced_to: 33 - symbol: Tl # 40 coordinates: [ 0.864182080000000, 0.723510500000000, 0.664178485000000 ] mass: 204.383300 reduced_to: 33 - symbol: Tl # 41 coordinates: [ 0.135817920000000, 0.473510500000000, 0.335821515000000 ] mass: 204.383300 reduced_to: 41 - symbol: Tl # 42 coordinates: [ 0.635817920000000, 0.473510500000000, 0.335821515000000 ] mass: 204.383300 reduced_to: 41 - symbol: Tl # 43 coordinates: [ 0.135817920000000, 0.973510500000000, 0.335821515000000 ] mass: 204.383300 reduced_to: 41 - symbol: Tl # 44 coordinates: [ 0.635817920000000, 0.973510500000000, 0.335821515000000 ] mass: 204.383300 reduced_to: 41 - symbol: Tl # 45 coordinates: [ 0.135817920000000, 0.473510500000000, 0.835821515000000 ] mass: 204.383300 reduced_to: 41 - symbol: Tl # 46 coordinates: [ 0.635817920000000, 0.473510500000000, 0.835821515000000 ] mass: 204.383300 reduced_to: 41 - symbol: Tl # 47 coordinates: [ 0.135817920000000, 0.973510500000000, 0.835821515000000 ] mass: 204.383300 reduced_to: 41 - symbol: Tl # 48 coordinates: [ 0.635817920000000, 0.973510500000000, 0.835821515000000 ] mass: 204.383300 reduced_to: 41 - symbol: S # 49 coordinates: [ 0.163847985000000, 0.125000000000000, 0.280708590000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 50 coordinates: [ 0.663847985000000, 0.125000000000000, 0.280708590000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 51 coordinates: [ 0.163847985000000, 0.625000000000000, 0.280708590000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 52 coordinates: [ 0.663847985000000, 0.625000000000000, 0.280708590000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 53 coordinates: [ 0.163847985000000, 0.125000000000000, 0.780708590000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 54 coordinates: [ 0.663847985000000, 0.125000000000000, 0.780708590000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 55 coordinates: [ 0.163847985000000, 0.625000000000000, 0.780708590000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 56 coordinates: [ 0.663847985000000, 0.625000000000000, 0.780708590000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 57 coordinates: [ 0.336152015000000, 0.375000000000000, 0.219291410000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 58 coordinates: [ 0.836152015000000, 0.375000000000000, 0.219291410000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 59 coordinates: [ 0.336152015000000, 0.875000000000000, 0.219291410000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 60 coordinates: [ 0.836152015000000, 0.875000000000000, 0.219291410000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 61 coordinates: [ 0.336152015000000, 0.375000000000000, 0.719291410000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 62 coordinates: [ 0.836152015000000, 0.375000000000000, 0.719291410000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 63 coordinates: [ 0.336152015000000, 0.875000000000000, 0.719291410000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 64 coordinates: [ 0.836152015000000, 0.875000000000000, 0.719291410000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 65 coordinates: [ 0.376463930000000, 0.043317300000000, 0.413817880000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 66 coordinates: [ 0.876463930000000, 0.043317300000000, 0.413817880000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 67 coordinates: [ 0.376463930000000, 0.543317300000000, 0.413817880000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 68 coordinates: [ 0.876463930000000, 0.543317300000000, 0.413817880000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 69 coordinates: [ 0.376463930000000, 0.043317300000000, 0.913817880000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 70 coordinates: [ 0.876463930000000, 0.043317300000000, 0.913817880000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 71 coordinates: [ 0.376463930000000, 0.543317300000000, 0.913817880000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 72 coordinates: [ 0.876463930000000, 0.543317300000000, 0.913817880000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 73 coordinates: [ 0.123536070000000, 0.293317300000000, 0.086182120000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 74 coordinates: [ 0.623536070000000, 0.293317300000000, 0.086182120000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 75 coordinates: [ 0.123536070000000, 0.793317300000000, 0.086182120000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 76 coordinates: [ 0.623536070000000, 0.793317300000000, 0.086182120000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 77 coordinates: [ 0.123536070000000, 0.293317300000000, 0.586182120000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 78 coordinates: [ 0.623536070000000, 0.293317300000000, 0.586182120000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 79 coordinates: [ 0.123536070000000, 0.793317300000000, 0.586182120000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 80 coordinates: [ 0.623536070000000, 0.793317300000000, 0.586182120000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 81 coordinates: [ 0.123536070000000, 0.456682700000000, 0.086182120000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 82 coordinates: [ 0.623536070000000, 0.456682700000000, 0.086182120000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 83 coordinates: [ 0.123536070000000, 0.956682700000000, 0.086182120000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 84 coordinates: [ 0.623536070000000, 0.956682700000000, 0.086182120000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 85 coordinates: [ 0.123536070000000, 0.456682700000000, 0.586182120000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 86 coordinates: [ 0.623536070000000, 0.456682700000000, 0.586182120000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 87 coordinates: [ 0.123536070000000, 0.956682700000000, 0.586182120000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 88 coordinates: [ 0.623536070000000, 0.956682700000000, 0.586182120000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 89 coordinates: [ 0.376463930000000, 0.206682700000000, 0.413817880000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 90 coordinates: [ 0.876463930000000, 0.206682700000000, 0.413817880000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 91 coordinates: [ 0.376463930000000, 0.706682700000000, 0.413817880000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 92 coordinates: [ 0.876463930000000, 0.706682700000000, 0.413817880000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 93 coordinates: [ 0.376463930000000, 0.206682700000000, 0.913817880000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 94 coordinates: [ 0.876463930000000, 0.206682700000000, 0.913817880000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 95 coordinates: [ 0.376463930000000, 0.706682700000000, 0.913817880000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 96 coordinates: [ 0.876463930000000, 0.706682700000000, 0.913817880000000 ] mass: 32.065000 reduced_to: 89 - symbol: B # 97 coordinates: [ 0.306280175000000, 0.125000000000000, 0.370163835000000 ] mass: 10.811000 reduced_to: 97 - symbol: B # 98 coordinates: [ 0.806280175000000, 0.125000000000000, 0.370163835000000 ] mass: 10.811000 reduced_to: 97 - symbol: B # 99 coordinates: [ 0.306280175000000, 0.625000000000000, 0.370163835000000 ] mass: 10.811000 reduced_to: 97 - symbol: B # 100 coordinates: [ 0.806280175000000, 0.625000000000000, 0.370163835000000 ] mass: 10.811000 reduced_to: 97 - symbol: B # 101 coordinates: [ 0.306280175000000, 0.125000000000000, 0.870163835000000 ] mass: 10.811000 reduced_to: 97 - symbol: B # 102 coordinates: [ 0.806280175000000, 0.125000000000000, 0.870163835000000 ] mass: 10.811000 reduced_to: 97 - symbol: B # 103 coordinates: [ 0.306280175000000, 0.625000000000000, 0.870163835000000 ] mass: 10.811000 reduced_to: 97 - symbol: B # 104 coordinates: [ 0.806280175000000, 0.625000000000000, 0.870163835000000 ] mass: 10.811000 reduced_to: 97 - symbol: B # 105 coordinates: [ 0.193719825000000, 0.375000000000000, 0.129836165000000 ] mass: 10.811000 reduced_to: 105 - symbol: B # 106 coordinates: [ 0.693719825000000, 0.375000000000000, 0.129836165000000 ] mass: 10.811000 reduced_to: 105 - symbol: B # 107 coordinates: [ 0.193719825000000, 0.875000000000000, 0.129836165000000 ] mass: 10.811000 reduced_to: 105 - symbol: B # 108 coordinates: [ 0.693719825000000, 0.875000000000000, 0.129836165000000 ] mass: 10.811000 reduced_to: 105 - symbol: B # 109 coordinates: [ 0.193719825000000, 0.375000000000000, 0.629836165000000 ] mass: 10.811000 reduced_to: 105 - symbol: B # 110 coordinates: [ 0.693719825000000, 0.375000000000000, 0.629836165000000 ] mass: 10.811000 reduced_to: 105 - symbol: B # 111 coordinates: [ 0.193719825000000, 0.875000000000000, 0.629836165000000 ] mass: 10.811000 reduced_to: 105 - symbol: B # 112 coordinates: [ 0.693719825000000, 0.875000000000000, 0.629836165000000 ] mass: 10.811000 reduced_to: 105displacements:- atom: 1 displacement: [ 0.0099991665817060, 0.0000000000000000, 0.0001291033357172 ] forces: - [ -0.0189111300000000, 0.0000000000000000, -0.0051360700000000 ] - [ 0.0046661000000000, 0.0000000000000000, 0.0001997900000000 ] - [ 0.0028453600000000, 0.0000000000000000, -0.0000743500000000 ] - [ 0.0030850300000000, 0.0000000000000000, -0.0000172200000000 ] - [ 0.0025366500000000, 0.0000000000000000, -0.0000346100000000 ] - [ 0.0034181100000000, 0.0000000000000000, 0.0002982400000000 ] - [ 0.0029986100000000, 0.0000000000000000, -0.0000014400000000 ] - [ 0.0030675900000000, 0.0000000000000000, 0.0000169900000000 ] - [ -0.0029057900000000, 0.0000512800000000, 0.0001071100000000 ] - [ -0.0031525200000000, -0.0000382000000000, 0.0000263000000000 ] - [ -0.0029057900000000, -0.0000512800000000, 0.0001071100000000 ] - [ -0.0031525200000000, 0.0000382000000000, 0.0000263000000000 ] - [ -0.0027158800000000, 0.0001419800000000, 0.0000475200000000 ] - [ -0.0034896800000000, -0.0004911900000000, -0.0003624600000000 ] - [ -0.0027158800000000, -0.0001419800000000, 0.0000475200000000 ] - [ -0.0034896800000000, 0.0004911900000000, -0.0003624600000000 ] - [ 0.0044555900000000, -0.0011848600000000, 0.0035479600000000 ] - [ 0.0049636200000000, -0.0014164700000000, 0.0033450600000000 ] - [ 0.0046709400000000, -0.0014357100000000, 0.0034295000000000 ] - [ 0.0047753500000000, -0.0013587200000000, 0.0033486300000000 ] - [ 0.0035159300000000, -0.0003755800000000, 0.0027877000000000 ] - [ 0.0063855900000000, -0.0022291800000000, 0.0036963900000000 ] - [ 0.0046983900000000, -0.0014091900000000, 0.0033252400000000 ] - [ 0.0047194800000000, -0.0013264100000000, 0.0033705100000000 ] - [ -0.0033623900000000, -0.0025889900000000, -0.0020163400000000 ] - [ -0.0037128400000000, -0.0002505200000000, -0.0050358300000000 ] - [ -0.0046440900000000, -0.0013520700000000, -0.0033601400000000 ] - [ -0.0047652600000000, -0.0014479000000000, -0.0033263300000000 ] - [ -0.0043062600000000, -0.0017475900000000, -0.0037232000000000 ] - [ -0.0049755000000000, -0.0011145400000000, -0.0023908100000000 ] - [ -0.0046755700000000, -0.0013924900000000, -0.0033844400000000 ] - [ -0.0047569300000000, -0.0014559600000000, -0.0033488200000000 ] - [ -0.0033623900000000, 0.0025889900000000, -0.0020163400000000 ] - [ -0.0037128400000000, 0.0002505200000000, -0.0050358300000000 ] - [ -0.0046440900000000, 0.0013520700000000, -0.0033601400000000 ] - [ -0.0047652600000000, 0.0014479000000000, -0.0033263300000000 ] - [ -0.0043062600000000, 0.0017475900000000, -0.0037232000000000 ] - [ -0.0049755000000000, 0.0011145400000000, -0.0023908100000000 ] - [ -0.0046755700000000, 0.0013924900000000, -0.0033844400000000 ] - [ -0.0047569300000000, 0.0014559600000000, -0.0033488200000000 ] - [ 0.0046709400000000, 0.0014357100000000, 0.0034295000000000 ] - [ 0.0047753500000000, 0.0013587200000000, 0.0033486300000000 ] - [ 0.0044555900000000, 0.0011848600000000, 0.0035479600000000 ] - [ 0.0049636200000000, 0.0014164700000000, 0.0033450600000000 ] - [ 0.0046983900000000, 0.0014091900000000, 0.0033252400000000 ] - [ 0.0047194800000000, 0.0013264100000000, 0.0033705100000000 ] - [ 0.0035159300000000, 0.0003755800000000, 0.0027877000000000 ] - [ 0.0063855900000000, 0.0022291800000000, 0.0036963900000000 ] - [ -0.0026118000000000, 0.0000000000000000, 0.0011497200000000 ] - [ -0.0022347900000000, 0.0000000000000000, 0.0022228700000000 ] - [ -0.0019459900000000, 0.0000000000000000, 0.0021282300000000 ] - [ -0.0019439800000000, 0.0000000000000000, 0.0021656000000000 ] - [ -0.0013353100000000, 0.0000000000000000, 0.0005351100000000 ] - [ -0.0044726200000000, 0.0000000000000000, 0.0006392200000000 ] - [ -0.0019622300000000, 0.0000000000000000, 0.0021989600000000 ] - [ -0.0019071800000000, 0.0000000000000000, 0.0021670800000000 ] - [ 0.0019374400000000, -0.0003472400000000, -0.0021684800000000 ] - [ 0.0018127000000000, 0.0005681100000000, -0.0020527400000000 ] - [ 0.0019374400000000, 0.0003472400000000, -0.0021684800000000 ] - [ 0.0018127000000000, -0.0005681100000000, -0.0020527400000000 ] - [ 0.0019333200000000, -0.0001218600000000, -0.0022217300000000 ] - [ 0.0018620900000000, 0.0002067500000000, -0.0023322100000000 ] - [ 0.0019333200000000, 0.0001218600000000, -0.0022217300000000 ] - [ 0.0018620900000000, -0.0002067500000000, -0.0023322100000000 ] - [ -0.0008362800000000, 0.0097919700000000, 0.0014564200000000 ] - [ -0.0003265100000000, 0.0099505200000000, 0.0019110400000000 ] - [ -0.0004731600000000, 0.0096759200000000, 0.0017075500000000 ] - [ -0.0004167900000000, 0.0096691400000000, 0.0017255700000000 ] - [ -0.0015643000000000, 0.0099252300000000, 0.0020646600000000 ] - [ 0.0057866100000000, 0.0143945100000000, 0.0054827400000000 ] - [ -0.0004819600000000, 0.0096739200000000, 0.0017521200000000 ] - [ -0.0003450800000000, 0.0096766200000000, 0.0017408200000000 ] - [ -0.0004390000000000, 0.0093105600000000, -0.0024368500000000 ] - [ -0.0003218800000000, 0.0098021800000000, -0.0015972200000000 ] - [ 0.0006286100000000, 0.0102153800000000, -0.0014850300000000 ] - [ 0.0002778700000000, 0.0096011500000000, -0.0018989600000000 ] - [ 0.0004627900000000, 0.0096092300000000, -0.0017047100000000 ] - [ 0.0003229000000000, 0.0097240800000000, -0.0018852400000000 ] - [ 0.0004783300000000, 0.0096920500000000, -0.0017113100000000 ] - [ 0.0003224000000000, 0.0095949200000000, -0.0018082900000000 ] - [ 0.0006286100000000, -0.0102153800000000, -0.0014850300000000 ] - [ 0.0002778700000000, -0.0096011500000000, -0.0018989600000000 ] - [ -0.0004390000000000, -0.0093105600000000, -0.0024368500000000 ] - [ -0.0003218800000000, -0.0098021800000000, -0.0015972200000000 ] - [ 0.0004783300000000, -0.0096920500000000, -0.0017113100000000 ] - [ 0.0003224000000000, -0.0095949200000000, -0.0018082900000000 ] - [ 0.0004627900000000, -0.0096092300000000, -0.0017047100000000 ] - [ 0.0003229000000000, -0.0097240800000000, -0.0018852400000000 ] - [ -0.0008362800000000, -0.0097919700000000, 0.0014564200000000 ] - [ -0.0003265100000000, -0.0099505200000000, 0.0019110400000000 ] - [ -0.0004731600000000, -0.0096759200000000, 0.0017075500000000 ] - [ -0.0004167900000000, -0.0096691400000000, 0.0017255700000000 ] - [ -0.0015643000000000, -0.0099252300000000, 0.0020646600000000 ] - [ 0.0057866100000000, -0.0143945100000000, 0.0054827400000000 ] - [ -0.0004819600000000, -0.0096739200000000, 0.0017521200000000 ] - [ -0.0003450800000000, -0.0096766200000000, 0.0017408200000000 ] - [ 0.0031261300000000, 0.0000000000000000, 0.0010714400000000 ] - [ 0.0022474300000000, 0.0000000000000000, 0.0009495300000000 ] - [ 0.0021461900000000, 0.0000000000000000, 0.0009111800000000 ] - [ 0.0021481400000000, 0.0000000000000000, 0.0008832600000000 ] - [ 0.0056145000000000, 0.0000000000000000, -0.0019584700000000 ] - [ 0.0073750300000000, 0.0000000000000000, 0.0048456100000000 ] - [ 0.0021152900000000, 0.0000000000000000, 0.0008931100000000 ] - [ 0.0021232700000000, 0.0000000000000000, 0.0008504600000000 ] - [ -0.0011265100000000, 0.0003686300000000, -0.0006095500000000 ] - [ -0.0021933400000000, -0.0000935100000000, -0.0007429700000000 ] - [ -0.0011265100000000, -0.0003686300000000, -0.0006095500000000 ] - [ -0.0021933400000000, 0.0000935100000000, -0.0007429700000000 ] - [ -0.0020502500000000, 0.0000718300000000, -0.0008881200000000 ] - [ -0.0020663700000000, -0.0000155500000000, -0.0008332100000000 ] - [ -0.0020502500000000, -0.0000718300000000, -0.0008881200000000 ] - [ -0.0020663700000000, 0.0000155500000000, -0.0008332100000000 ]- atom: 1 displacement: [ -0.0099991665817060, 0.0000000000000000, -0.0001291033357172 ] forces: - [ 0.0254077100000000, 0.0000000000000000, 0.0055431600000000 ] - [ 0.0014023300000000, 0.0000000000000000, -0.0002126300000000 ] - [ 0.0032171400000000, 0.0000000000000000, 0.0000563500000000 ] - [ 0.0029766600000000, 0.0000000000000000, -0.0000015400000000 ] - [ 0.0035276900000000, 0.0000000000000000, 0.0000117400000000 ] - [ 0.0026415800000000, 0.0000000000000000, -0.0003183500000000 ] - [ 0.0030630900000000, 0.0000000000000000, -0.0000174600000000 ] - [ 0.0029939300000000, 0.0000000000000000, -0.0000357100000000 ] - [ -0.0031567500000000, -0.0000516000000000, -0.0000889400000000 ] - [ -0.0029091200000000, 0.0000383400000000, -0.0000080100000000 ] - [ -0.0031567500000000, 0.0000516000000000, -0.0000889400000000 ] - [ -0.0029091200000000, -0.0000383400000000, -0.0000080100000000 ] - [ -0.0033468900000000, -0.0001389600000000, -0.0000288100000000 ] - [ -0.0025701400000000, 0.0004927300000000, 0.0003830900000000 ] - [ -0.0033468900000000, 0.0001389600000000, -0.0000288100000000 ] - [ -0.0025701400000000, -0.0004927300000000, 0.0003830900000000 ] - [ 0.0049720600000000, -0.0016128000000000, 0.0031869700000000 ] - [ 0.0044626500000000, -0.0013776600000000, 0.0033936500000000 ] - [ 0.0047559500000000, -0.0013584300000000, 0.0033081900000000 ] - [ 0.0046516600000000, -0.0014357600000000, 0.0033894900000000 ] - [ 0.0059015800000000, -0.0024208800000000, 0.0039529400000000 ] - [ 0.0030451300000000, -0.0005610000000000, 0.0030418400000000 ] - [ 0.0047289100000000, -0.0013852900000000, 0.0034134100000000 ] - [ 0.0047077900000000, -0.0014673700000000, 0.0033671100000000 ] - [ -0.0060614300000000, -0.0002219700000000, -0.0046973600000000 ] - [ -0.0057181100000000, -0.0025551500000000, -0.0016824300000000 ] - [ -0.0047841100000000, -0.0014423200000000, -0.0033779800000000 ] - [ -0.0046614800000000, -0.0013463100000000, -0.0034116300000000 ] - [ -0.0051205700000000, -0.0010476200000000, -0.0030207100000000 ] - [ -0.0044537700000000, -0.0016816400000000, -0.0043501000000000 ] - [ -0.0047521000000000, -0.0014017400000000, -0.0033532900000000 ] - [ -0.0046708600000000, -0.0013379600000000, -0.0033890100000000 ] - [ -0.0060614300000000, 0.0002219700000000, -0.0046973600000000 ] - [ -0.0057181100000000, 0.0025551500000000, -0.0016824300000000 ] - [ -0.0047841100000000, 0.0014423200000000, -0.0033779800000000 ] - [ -0.0046614800000000, 0.0013463100000000, -0.0034116300000000 ] - [ -0.0051205700000000, 0.0010476200000000, -0.0030207100000000 ] - [ -0.0044537700000000, 0.0016816400000000, -0.0043501000000000 ] - [ -0.0047521000000000, 0.0014017400000000, -0.0033532900000000 ] - [ -0.0046708600000000, 0.0013379600000000, -0.0033890100000000 ] - [ 0.0047559500000000, 0.0013584300000000, 0.0033081900000000 ] - [ 0.0046516600000000, 0.0014357600000000, 0.0033894900000000 ] - [ 0.0049720600000000, 0.0016128000000000, 0.0031869700000000 ] - [ 0.0044626500000000, 0.0013776600000000, 0.0033936500000000 ] - [ 0.0047289100000000, 0.0013852900000000, 0.0034134100000000 ] - [ 0.0047077900000000, 0.0014673700000000, 0.0033671100000000 ] - [ 0.0059015800000000, 0.0024208800000000, 0.0039529400000000 ] - [ 0.0030451300000000, 0.0005610000000000, 0.0030418400000000 ] - [ -0.0012434300000000, 0.0000000000000000, 0.0032057000000000 ] - [ -0.0016416400000000, 0.0000000000000000, 0.0021101500000000 ] - [ -0.0019298900000000, 0.0000000000000000, 0.0022048800000000 ] - [ -0.0019322300000000, 0.0000000000000000, 0.0021674700000000 ] - [ -0.0025181900000000, 0.0000000000000000, 0.0037666900000000 ] - [ 0.0006022800000000, 0.0000000000000000, 0.0037021200000000 ] - [ -0.0019137500000000, 0.0000000000000000, 0.0021340500000000 ] - [ -0.0019690600000000, 0.0000000000000000, 0.0021658300000000 ] - [ 0.0019425400000000, 0.0003438200000000, -0.0021631900000000 ] - [ 0.0020637900000000, -0.0005691000000000, -0.0022804800000000 ] - [ 0.0019425400000000, -0.0003438200000000, -0.0021631900000000 ] - [ 0.0020637900000000, 0.0005691000000000, -0.0022804800000000 ] - [ 0.0019419400000000, 0.0001214100000000, -0.0021110500000000 ] - [ 0.0020138400000000, -0.0002075600000000, -0.0019995000000000 ] - [ 0.0019419400000000, -0.0001214100000000, -0.0021110500000000 ] - [ 0.0020138400000000, 0.0002075600000000, -0.0019995000000000 ] - [ -0.0000215400000000, 0.0095407500000000, 0.0020164300000000 ] - [ -0.0005412200000000, 0.0093881000000000, 0.0015577900000000 ] - [ -0.0003943700000000, 0.0096633400000000, 0.0017633400000000 ] - [ -0.0004511200000000, 0.0096704300000000, 0.0017453900000000 ] - [ 0.0007013900000000, 0.0094119400000000, 0.0014104500000000 ] - [ -0.0068708100000000, 0.0047433000000000, -0.0021897800000000 ] - [ -0.0003857100000000, 0.0096652200000000, 0.0017186300000000 ] - [ -0.0005232800000000, 0.0096627400000000, 0.0017310200000000 ] - [ 0.0013183200000000, 0.0100291500000000, -0.0010302900000000 ] - [ 0.0011877500000000, 0.0095349900000000, -0.0018772100000000 ] - [ 0.0002369700000000, 0.0091168200000000, -0.0019850200000000 ] - [ 0.0005891200000000, 0.0097401500000000, -0.0015719400000000 ] - [ 0.0004046300000000, 0.0097294600000000, -0.0017640600000000 ] - [ 0.0005465100000000, 0.0096143500000000, -0.0015848900000000 ] - [ 0.0003891300000000, 0.0096478300000000, -0.0017595100000000 ] - [ 0.0005457100000000, 0.0097451000000000, -0.0016618900000000 ] - [ 0.0002369700000000, -0.0091168200000000, -0.0019850200000000 ] - [ 0.0005891200000000, -0.0097401500000000, -0.0015719400000000 ] - [ 0.0013183200000000, -0.0100291500000000, -0.0010302900000000 ] - [ 0.0011877500000000, -0.0095349900000000, -0.0018772100000000 ] - [ 0.0003891300000000, -0.0096478300000000, -0.0017595100000000 ] - [ 0.0005457100000000, -0.0097451000000000, -0.0016618900000000 ] - [ 0.0004046300000000, -0.0097294600000000, -0.0017640600000000 ] - [ 0.0005465100000000, -0.0096143500000000, -0.0015848900000000 ] - [ -0.0000215400000000, -0.0095407500000000, 0.0020164300000000 ] - [ -0.0005412200000000, -0.0093881000000000, 0.0015577900000000 ] - [ -0.0003943700000000, -0.0096633400000000, 0.0017633400000000 ] - [ -0.0004511200000000, -0.0096704300000000, 0.0017453900000000 ] - [ 0.0007013900000000, -0.0094119400000000, 0.0014104500000000 ] - [ -0.0068708100000000, -0.0047433000000000, -0.0021897800000000 ] - [ -0.0003857100000000, -0.0096652200000000, 0.0017186300000000 ] - [ -0.0005232800000000, -0.0096627400000000, 0.0017310200000000 ] - [ 0.0011090400000000, 0.0000000000000000, 0.0006980600000000 ] - [ 0.0020160900000000, 0.0000000000000000, 0.0008265600000000 ] - [ 0.0021168200000000, 0.0000000000000000, 0.0008654200000000 ] - [ 0.0021151200000000, 0.0000000000000000, 0.0008937600000000 ] - [ -0.0013173100000000, 0.0000000000000000, 0.0036505000000000 ] - [ -0.0031821000000000, 0.0000000000000000, -0.0031309700000000 ] - [ 0.0021478600000000, 0.0000000000000000, 0.0008836700000000 ] - [ 0.0021400700000000, 0.0000000000000000, 0.0009264200000000 ] - [ -0.0031461600000000, -0.0003779700000000, -0.0011753100000000 ] - [ -0.0020700200000000, 0.0000945700000000, -0.0010341700000000 ] - [ -0.0031461600000000, 0.0003779700000000, -0.0011753100000000 ] - [ -0.0020700200000000, -0.0000945700000000, -0.0010341700000000 ] - [ -0.0022141000000000, -0.0000714600000000, -0.0008878100000000 ] - [ -0.0021986300000000, 0.0000154800000000, -0.0009432600000000 ] - [ -0.0022141000000000, 0.0000714600000000, -0.0008878100000000 ] - [ -0.0021986300000000, -0.0000154800000000, -0.0009432600000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0031562000000000, -0.0157286300000000, 0.0000729200000000 ] - [ 0.0030300200000000, -0.0010075200000000, -0.0000111800000000 ] - [ 0.0030308400000000, 0.0005172400000000, -0.0000099600000000 ] - [ 0.0030312800000000, 0.0003255500000000, -0.0000097900000000 ] - [ 0.0030327300000000, -0.0003522500000000, -0.0000084300000000 ] - [ 0.0030303700000000, -0.0002952000000000, -0.0000086300000000 ] - [ 0.0030309400000000, 0.0002341800000000, -0.0000090600000000 ] - [ 0.0030311600000000, 0.0002150400000000, -0.0000089900000000 ] - [ -0.0029791400000000, 0.0000308000000000, 0.0000330600000000 ] - [ -0.0030689500000000, 0.0000777100000000, -0.0000193200000000 ] - [ -0.0030813800000000, 0.0000326200000000, -0.0000126700000000 ] - [ -0.0029931600000000, 0.0000784300000000, 0.0000389100000000 ] - [ -0.0028872800000000, 0.0002618300000000, -0.0000980100000000 ] - [ -0.0035236300000000, 0.0008028600000000, -0.0002610000000000 ] - [ -0.0031709400000000, 0.0002638500000000, 0.0001136400000000 ] - [ -0.0025465200000000, 0.0007977600000000, 0.0002734300000000 ] - [ 0.0047812200000000, -0.0016992400000000, 0.0039801300000000 ] - [ 0.0047278400000000, -0.0015647000000000, 0.0035560100000000 ] - [ 0.0047448400000000, -0.0011408200000000, 0.0031745600000000 ] - [ 0.0046968400000000, -0.0011714500000000, 0.0032394800000000 ] - [ 0.0060403900000000, 0.0003767800000000, 0.0007219600000000 ] - [ 0.0039317400000000, -0.0012790000000000, 0.0027378000000000 ] - [ 0.0046654200000000, -0.0011369100000000, 0.0035281700000000 ] - [ 0.0046973900000000, -0.0011505200000000, 0.0034507700000000 ] - [ -0.0057727100000000, -0.0015024300000000, -0.0043381100000000 ] - [ -0.0031721900000000, -0.0010212500000000, -0.0048585000000000 ] - [ -0.0046077600000000, -0.0010175100000000, -0.0032921700000000 ] - [ -0.0047671000000000, -0.0010860300000000, -0.0032928300000000 ] - [ -0.0046595100000000, -0.0016951200000000, -0.0032450300000000 ] - [ -0.0046366900000000, -0.0014777200000000, -0.0026634600000000 ] - [ -0.0047125100000000, -0.0011959500000000, -0.0033643500000000 ] - [ -0.0047303400000000, -0.0011995400000000, -0.0033667700000000 ] - [ -0.0036462300000000, 0.0012797600000000, -0.0023963600000000 ] - [ -0.0062686100000000, 0.0017712400000000, -0.0018700400000000 ] - [ -0.0048187900000000, 0.0017758900000000, -0.0034456100000000 ] - [ -0.0046608400000000, 0.0017078600000000, -0.0034446100000000 ] - [ -0.0047673000000000, 0.0010928300000000, -0.0034883200000000 ] - [ -0.0047921300000000, 0.0013147500000000, -0.0040708300000000 ] - [ -0.0047146600000000, 0.0015989300000000, -0.0033738000000000 ] - [ -0.0046971300000000, 0.0015957300000000, -0.0033712800000000 ] - [ 0.0046823300000000, 0.0016535300000000, 0.0035652400000000 ] - [ 0.0047313700000000, 0.0016227000000000, 0.0034994100000000 ] - [ 0.0046467600000000, 0.0010999200000000, 0.0027638200000000 ] - [ 0.0046998300000000, 0.0012299100000000, 0.0031834100000000 ] - [ 0.0047626500000000, 0.0016571500000000, 0.0032075100000000 ] - [ 0.0047297500000000, 0.0016425300000000, 0.0032858400000000 ] - [ 0.0034042500000000, 0.0031585900000000, 0.0059782500000000 ] - [ 0.0055003100000000, 0.0015181800000000, 0.0040022700000000 ] - [ -0.0019345400000000, 0.0002372900000000, 0.0021699900000000 ] - [ -0.0019372300000000, 0.0005543600000000, 0.0021649300000000 ] - [ -0.0019377000000000, -0.0003536000000000, 0.0021659000000000 ] - [ -0.0019377700000000, -0.0003036000000000, 0.0021659800000000 ] - [ -0.0019263500000000, 0.0010982400000000, 0.0021645900000000 ] - [ -0.0019362500000000, 0.0026165800000000, 0.0021667400000000 ] - [ -0.0019377500000000, -0.0004016100000000, 0.0021668200000000 ] - [ -0.0019375400000000, -0.0003689000000000, 0.0021666900000000 ] - [ 0.0011760500000000, -0.0006511300000000, -0.0028271400000000 ] - [ 0.0021163400000000, -0.0004331300000000, -0.0023930700000000 ] - [ 0.0026878500000000, -0.0006472800000000, -0.0015138700000000 ] - [ 0.0017622900000000, -0.0004351300000000, -0.0019407100000000 ] - [ 0.0018631200000000, -0.0001435300000000, -0.0018482000000000 ] - [ 0.0020305900000000, -0.0001210800000000, -0.0019062000000000 ] - [ 0.0020096500000000, -0.0001446900000000, -0.0024839800000000 ] - [ 0.0018464900000000, -0.0001246800000000, -0.0024272300000000 ] - [ -0.0004967500000000, 0.0101403600000000, 0.0018856600000000 ] - [ -0.0005545900000000, 0.0103364100000000, 0.0018223000000000 ] - [ -0.0003990700000000, 0.0093078700000000, 0.0017181000000000 ] - [ -0.0004145700000000, 0.0093122500000000, 0.0017273000000000 ] - [ -0.0001236700000000, 0.0111928300000000, 0.0013613300000000 ] - [ 0.0032309000000000, 0.0157070300000000, 0.0040428000000000 ] - [ -0.0004506500000000, 0.0092329100000000, 0.0018352800000000 ] - [ -0.0004183800000000, 0.0091435700000000, 0.0018054700000000 ] - [ -0.0004929300000000, 0.0099714900000000, -0.0017127000000000 ] - [ 0.0008025400000000, 0.0093235800000000, -0.0017250500000000 ] - [ 0.0005224500000000, 0.0082001300000000, -0.0017947400000000 ] - [ 0.0004725200000000, 0.0092766300000000, -0.0017538800000000 ] - [ 0.0003947300000000, 0.0095520700000000, -0.0014943300000000 ] - [ 0.0004935900000000, 0.0097288200000000, -0.0015867400000000 ] - [ 0.0003472600000000, 0.0094566000000000, -0.0017779000000000 ] - [ 0.0003816800000000, 0.0095081500000000, -0.0017794500000000 ] - [ 0.0003453100000000, -0.0111509500000000, -0.0016756900000000 ] - [ 0.0003950700000000, -0.0100625700000000, -0.0017170700000000 ] - [ 0.0013623500000000, -0.0094356700000000, -0.0017260400000000 ] - [ 0.0000663500000000, -0.0100188400000000, -0.0017445700000000 ] - [ 0.0005206400000000, -0.0098814200000000, -0.0016936800000000 ] - [ 0.0004854600000000, -0.0098295500000000, -0.0016917100000000 ] - [ 0.0004716600000000, -0.0097889300000000, -0.0019739800000000 ] - [ 0.0003760200000000, -0.0096145800000000, -0.0018865200000000 ] - [ -0.0003682900000000, -0.0091966200000000, 0.0015844700000000 ] - [ -0.0003150900000000, -0.0090021400000000, 0.0016456000000000 ] - [ -0.0004688600000000, -0.0100317000000000, 0.0017515600000000 ] - [ -0.0004534900000000, -0.0100274200000000, 0.0017423700000000 ] - [ -0.0007352300000000, -0.0081377900000000, 0.0021073200000000 ] - [ -0.0042668900000000, -0.0035416700000000, -0.0006711300000000 ] - [ -0.0004172300000000, -0.0101066700000000, 0.0016361300000000 ] - [ -0.0004482300000000, -0.0101954600000000, 0.0016665800000000 ] - [ 0.0021254500000000, -0.0002113100000000, 0.0008856100000000 ] - [ 0.0021329900000000, -0.0008170900000000, 0.0008888900000000 ] - [ 0.0021321300000000, 0.0003434100000000, 0.0008884300000000 ] - [ 0.0021322300000000, 0.0003251300000000, 0.0008884500000000 ] - [ 0.0021120800000000, -0.0027390100000000, 0.0008862800000000 ] - [ 0.0021473100000000, -0.0074820100000000, 0.0008980500000000 ] - [ 0.0021314100000000, 0.0004238300000000, 0.0008882700000000 ] - [ 0.0021312400000000, 0.0004531800000000, 0.0008879800000000 ] - [ -0.0005786700000000, 0.0029280800000000, -0.0000456300000000 ] - [ -0.0021824300000000, 0.0002890500000000, -0.0008729000000000 ] - [ -0.0036676500000000, 0.0028826200000000, -0.0017207600000000 ] - [ -0.0020821800000000, 0.0002923000000000, -0.0009044800000000 ] - [ -0.0022903900000000, 0.0002282700000000, -0.0009718300000000 ] - [ -0.0022830700000000, 0.0000465700000000, -0.0010086200000000 ] - [ -0.0019729700000000, 0.0002275700000000, -0.0008048100000000 ] - [ -0.0019803000000000, 0.0000502000000000, -0.0007687200000000 ]- atom: 1 displacement: [ -0.0012856143420605, 0.0000000000000000, 0.0099170154665347 ] forces: - [ 0.0007754600000000, 0.0000000000000000, -0.0163542300000000 ] - [ 0.0030382900000000, 0.0000000000000000, -0.0007861400000000 ] - [ 0.0029932100000000, 0.0000000000000000, -0.0002605700000000 ] - [ 0.0030175100000000, 0.0000000000000000, -0.0001159500000000 ] - [ 0.0030573600000000, 0.0000000000000000, 0.0010200300000000 ] - [ 0.0032829800000000, 0.0000000000000000, 0.0004035100000000 ] - [ 0.0030417100000000, 0.0000000000000000, 0.0001081300000000 ] - [ 0.0030510200000000, 0.0000000000000000, 0.0000962500000000 ] - [ -0.0029530800000000, 0.0000163600000000, 0.0002931800000000 ] - [ -0.0030024500000000, -0.0000239300000000, 0.0002933800000000 ] - [ -0.0029530800000000, -0.0000163600000000, 0.0002931800000000 ] - [ -0.0030024500000000, 0.0000239300000000, 0.0002933800000000 ] - [ -0.0030280400000000, -0.0001231300000000, -0.0004007200000000 ] - [ -0.0033345100000000, -0.0002042600000000, -0.0006010600000000 ] - [ -0.0030280400000000, 0.0001231300000000, -0.0004007200000000 ] - [ -0.0033345100000000, 0.0002042600000000, -0.0006010600000000 ] - [ 0.0046659800000000, -0.0008633800000000, 0.0038917800000000 ] - [ 0.0047967400000000, -0.0013183600000000, 0.0035444800000000 ] - [ 0.0047091400000000, -0.0014609700000000, 0.0035388900000000 ] - [ 0.0046984900000000, -0.0014310600000000, 0.0035062900000000 ] - [ 0.0040230600000000, -0.0041687000000000, 0.0039485800000000 ] - [ 0.0050677700000000, -0.0019951600000000, 0.0036699100000000 ] - [ 0.0046948100000000, -0.0012844400000000, 0.0032002900000000 ] - [ 0.0046752000000000, -0.0013210300000000, 0.0032555300000000 ] - [ -0.0032964200000000, -0.0023718200000000, -0.0031589000000000 ] - [ -0.0061934900000000, -0.0023865400000000, -0.0033092300000000 ] - [ -0.0046493800000000, -0.0013016200000000, -0.0033814800000000 ] - [ -0.0047786800000000, -0.0013209600000000, -0.0034019500000000 ] - [ -0.0051233200000000, -0.0008504100000000, -0.0023780900000000 ] - [ -0.0045110900000000, -0.0011390700000000, -0.0026776000000000 ] - [ -0.0047225600000000, -0.0014985600000000, -0.0033359000000000 ] - [ -0.0046966800000000, -0.0014919600000000, -0.0033515100000000 ] - [ -0.0032964200000000, 0.0023718200000000, -0.0031589000000000 ] - [ -0.0061934900000000, 0.0023865400000000, -0.0033092300000000 ] - [ -0.0046493800000000, 0.0013016200000000, -0.0033814800000000 ] - [ -0.0047786800000000, 0.0013209600000000, -0.0034019500000000 ] - [ -0.0051233200000000, 0.0008504100000000, -0.0023780900000000 ] - [ -0.0045110900000000, 0.0011390700000000, -0.0026776000000000 ] - [ -0.0047225600000000, 0.0014985600000000, -0.0033359000000000 ] - [ -0.0046966800000000, 0.0014919600000000, -0.0033515100000000 ] - [ 0.0047091400000000, 0.0014609700000000, 0.0035388900000000 ] - [ 0.0046984900000000, 0.0014310600000000, 0.0035062900000000 ] - [ 0.0046659800000000, 0.0008633800000000, 0.0038917800000000 ] - [ 0.0047967400000000, 0.0013183600000000, 0.0035444800000000 ] - [ 0.0046948100000000, 0.0012844400000000, 0.0032002900000000 ] - [ 0.0046752000000000, 0.0013210300000000, 0.0032555300000000 ] - [ 0.0040230600000000, 0.0041687000000000, 0.0039485800000000 ] - [ 0.0050677700000000, 0.0019951600000000, 0.0036699100000000 ] - [ -0.0034492300000000, 0.0000000000000000, 0.0021855800000000 ] - [ -0.0018446100000000, 0.0000000000000000, 0.0018163800000000 ] - [ -0.0019598600000000, 0.0000000000000000, 0.0020912800000000 ] - [ -0.0019418100000000, 0.0000000000000000, 0.0021032700000000 ] - [ -0.0003210500000000, 0.0000000000000000, 0.0073332600000000 ] - [ -0.0027191000000000, 0.0000000000000000, 0.0013135400000000 ] - [ -0.0018917000000000, 0.0000000000000000, 0.0021946200000000 ] - [ -0.0018781800000000, 0.0000000000000000, 0.0021940200000000 ] - [ 0.0017979900000000, -0.0004004600000000, -0.0023194800000000 ] - [ 0.0020529000000000, -0.0005457900000000, -0.0022801800000000 ] - [ 0.0017979900000000, 0.0004004600000000, -0.0023194800000000 ] - [ 0.0020529000000000, 0.0005457900000000, -0.0022801800000000 ] - [ 0.0019970500000000, 0.0003090200000000, -0.0024079600000000 ] - [ 0.0019627200000000, 0.0002377400000000, -0.0023324800000000 ] - [ 0.0019970500000000, -0.0003090200000000, -0.0024079600000000 ] - [ 0.0019627200000000, -0.0002377400000000, -0.0023324800000000 ] - [ -0.0012084300000000, 0.0102356100000000, 0.0010068800000000 ] - [ -0.0005519100000000, 0.0096386900000000, 0.0013673600000000 ] - [ -0.0004959500000000, 0.0096594500000000, 0.0016286600000000 ] - [ -0.0004629800000000, 0.0096545200000000, 0.0016514100000000 ] - [ 0.0002349700000000, 0.0084060100000000, 0.0030381600000000 ] - [ 0.0020642400000000, 0.0117355900000000, 0.0039961500000000 ] - [ -0.0003639500000000, 0.0096948200000000, 0.0018552400000000 ] - [ -0.0003604800000000, 0.0097048200000000, 0.0018732100000000 ] - [ -0.0003501400000000, 0.0094475500000000, -0.0021948900000000 ] - [ 0.0009536100000000, 0.0094139400000000, -0.0011597100000000 ] - [ 0.0006125400000000, 0.0104273600000000, -0.0015682000000000 ] - [ 0.0005720800000000, 0.0097349100000000, -0.0015728800000000 ] - [ 0.0004098600000000, 0.0099545600000000, -0.0022514200000000 ] - [ 0.0003427500000000, 0.0099105400000000, -0.0020644100000000 ] - [ 0.0003072700000000, 0.0094605600000000, -0.0018487700000000 ] - [ 0.0003142700000000, 0.0095416200000000, -0.0018437900000000 ] - [ 0.0006125400000000, -0.0104273600000000, -0.0015682000000000 ] - [ 0.0005720800000000, -0.0097349100000000, -0.0015728800000000 ] - [ -0.0003501400000000, -0.0094475500000000, -0.0021948900000000 ] - [ 0.0009536100000000, -0.0094139400000000, -0.0011597100000000 ] - [ 0.0003072700000000, -0.0094605600000000, -0.0018487700000000 ] - [ 0.0003142700000000, -0.0095416200000000, -0.0018437900000000 ] - [ 0.0004098600000000, -0.0099545600000000, -0.0022514200000000 ] - [ 0.0003427500000000, -0.0099105400000000, -0.0020644100000000 ] - [ -0.0012084300000000, -0.0102356100000000, 0.0010068800000000 ] - [ -0.0005519100000000, -0.0096386900000000, 0.0013673600000000 ] - [ -0.0004959500000000, -0.0096594500000000, 0.0016286600000000 ] - [ -0.0004629800000000, -0.0096545200000000, 0.0016514100000000 ] - [ 0.0002349700000000, -0.0084060100000000, 0.0030381600000000 ] - [ 0.0020642400000000, -0.0117355900000000, 0.0039961500000000 ] - [ -0.0003639500000000, -0.0096948200000000, 0.0018552400000000 ] - [ -0.0003604800000000, -0.0097048200000000, 0.0018732100000000 ] - [ 0.0046038300000000, 0.0000000000000000, 0.0023791800000000 ] - [ 0.0023410300000000, 0.0000000000000000, 0.0009211800000000 ] - [ 0.0022151400000000, 0.0000000000000000, 0.0009148100000000 ] - [ 0.0021918400000000, 0.0000000000000000, 0.0008868400000000 ] - [ -0.0048550300000000, 0.0000000000000000, -0.0008566700000000 ] - [ 0.0049010400000000, 0.0000000000000000, 0.0028291300000000 ] - [ 0.0020455800000000, 0.0000000000000000, 0.0008527700000000 ] - [ 0.0020388800000000, 0.0000000000000000, 0.0008702900000000 ] - [ -0.0013994800000000, 0.0007731900000000, -0.0001447500000000 ] - [ -0.0023220200000000, 0.0000261800000000, -0.0008926700000000 ] - [ -0.0013994800000000, -0.0007731900000000, -0.0001447500000000 ] - [ -0.0023220200000000, -0.0000261800000000, -0.0008926700000000 ] - [ -0.0019863300000000, -0.0001574300000000, -0.0008525500000000 ] - [ -0.0020292400000000, -0.0001545500000000, -0.0008990600000000 ] - [ -0.0019863300000000, 0.0001574300000000, -0.0008525500000000 ] - [ -0.0020292400000000, 0.0001545500000000, -0.0008990600000000 ]- atom: 1 displacement: [ 0.0012856143420605, 0.0000000000000000, -0.0099170154665347 ] forces: - [ 0.0052301100000000, 0.0000000000000000, 0.0166246200000000 ] - [ 0.0030283700000000, 0.0000000000000000, 0.0007632100000000 ] - [ 0.0030686800000000, 0.0000000000000000, 0.0002407800000000 ] - [ 0.0030444300000000, 0.0000000000000000, 0.0000962900000000 ] - [ 0.0030019400000000, 0.0000000000000000, -0.0010338500000000 ] - [ 0.0027818600000000, 0.0000000000000000, -0.0004171000000000 ] - [ 0.0030199900000000, 0.0000000000000000, -0.0001265500000000 ] - [ 0.0030110600000000, 0.0000000000000000, -0.0001144300000000 ] - [ -0.0031078300000000, -0.0000158900000000, -0.0002727500000000 ] - [ -0.0030604000000000, 0.0000240700000000, -0.0002730600000000 ] - [ -0.0031078300000000, 0.0000158900000000, -0.0002727500000000 ] - [ -0.0030604000000000, -0.0000240700000000, -0.0002730600000000 ] - [ -0.0030330700000000, 0.0001231600000000, 0.0004164400000000 ] - [ -0.0027289600000000, 0.0002001200000000, 0.0006164600000000 ] - [ -0.0030330700000000, -0.0001231600000000, 0.0004164400000000 ] - [ -0.0027289600000000, -0.0002001200000000, 0.0006164600000000 ] - [ 0.0047607000000000, -0.0019217700000000, 0.0028489800000000 ] - [ 0.0046314600000000, -0.0014753300000000, 0.0031941100000000 ] - [ 0.0047183700000000, -0.0013338300000000, 0.0031993300000000 ] - [ 0.0047288000000000, -0.0013634900000000, 0.0032321100000000 ] - [ 0.0054048500000000, 0.0013985400000000, 0.0027938700000000 ] - [ 0.0043719400000000, -0.0008049800000000, 0.0030700600000000 ] - [ 0.0047325200000000, -0.0015100600000000, 0.0035374100000000 ] - [ 0.0047520700000000, -0.0014715800000000, 0.0034815600000000 ] - [ -0.0061215600000000, -0.0004342200000000, -0.0035840900000000 ] - [ -0.0032429000000000, -0.0004156800000000, -0.0034363800000000 ] - [ -0.0047780000000000, -0.0014921400000000, -0.0033571200000000 ] - [ -0.0046488700000000, -0.0014731600000000, -0.0033366600000000 ] - [ -0.0042987100000000, -0.0019449400000000, -0.0043606800000000 ] - [ -0.0049224000000000, -0.0016553800000000, -0.0040511500000000 ] - [ -0.0047046800000000, -0.0012959100000000, -0.0034019500000000 ] - [ -0.0047311800000000, -0.0013029600000000, -0.0033862100000000 ] - [ -0.0061215600000000, 0.0004342200000000, -0.0035840900000000 ] - [ -0.0032429000000000, 0.0004156800000000, -0.0034363800000000 ] - [ -0.0047780000000000, 0.0014921400000000, -0.0033571200000000 ] - [ -0.0046488700000000, 0.0014731600000000, -0.0033366600000000 ] - [ -0.0042987100000000, 0.0019449400000000, -0.0043606800000000 ] - [ -0.0049224000000000, 0.0016553800000000, -0.0040511500000000 ] - [ -0.0047046800000000, 0.0012959100000000, -0.0034019500000000 ] - [ -0.0047311800000000, 0.0013029600000000, -0.0033862100000000 ] - [ 0.0047183700000000, 0.0013338300000000, 0.0031993300000000 ] - [ 0.0047288000000000, 0.0013634900000000, 0.0032321100000000 ] - [ 0.0047607000000000, 0.0019217700000000, 0.0028489800000000 ] - [ 0.0046314600000000, 0.0014753300000000, 0.0031941100000000 ] - [ 0.0047325200000000, 0.0015100600000000, 0.0035374100000000 ] - [ 0.0047520700000000, 0.0014715800000000, 0.0034815600000000 ] - [ 0.0054048500000000, -0.0013985400000000, 0.0027938700000000 ] - [ 0.0043719400000000, 0.0008049800000000, 0.0030700600000000 ] - [ -0.0004405800000000, 0.0000000000000000, 0.0022044900000000 ] - [ -0.0020315800000000, 0.0000000000000000, 0.0025145800000000 ] - [ -0.0019164700000000, 0.0000000000000000, 0.0022416900000000 ] - [ -0.0019340700000000, 0.0000000000000000, 0.0022293900000000 ] - [ -0.0034699500000000, 0.0000000000000000, -0.0032798700000000 ] - [ -0.0011685900000000, 0.0000000000000000, 0.0030071100000000 ] - [ -0.0019845100000000, 0.0000000000000000, 0.0021383600000000 ] - [ -0.0019974700000000, 0.0000000000000000, 0.0021386500000000 ] - [ 0.0020813200000000, 0.0003970100000000, -0.0020114100000000 ] - [ 0.0018227900000000, 0.0005427500000000, -0.0020538000000000 ] - [ 0.0020813200000000, -0.0003970100000000, -0.0020114100000000 ] - [ 0.0018227900000000, -0.0005427500000000, -0.0020538000000000 ] - [ 0.0018764700000000, -0.0003095300000000, -0.0019256800000000 ] - [ 0.0019130600000000, -0.0002364800000000, -0.0020033600000000 ] - [ 0.0018764700000000, 0.0003095300000000, -0.0019256800000000 ] - [ 0.0019130600000000, 0.0002364800000000, -0.0020033600000000 ] - [ 0.0003321500000000, 0.0091110400000000, 0.0024530400000000 ] - [ -0.0003151700000000, 0.0097008500000000, 0.0021012200000000 ] - [ -0.0003722600000000, 0.0096797100000000, 0.0018413200000000 ] - [ -0.0004046100000000, 0.0096846600000000, 0.0018188200000000 ] - [ -0.0011066900000000, 0.0109465000000000, 0.0004171200000000 ] - [ -0.0030007200000000, 0.0075523700000000, -0.0005461900000000 ] - [ -0.0005037600000000, 0.0096444000000000, 0.0016155300000000 ] - [ -0.0005067400000000, 0.0096345600000000, 0.0015988400000000 ] - [ 0.0012206200000000, 0.0098961700000000, -0.0012796200000000 ] - [ -0.0000823300000000, 0.0099206800000000, -0.0023069300000000 ] - [ 0.0002574500000000, 0.0089114100000000, -0.0019026200000000 ] - [ 0.0002954400000000, 0.0096056700000000, -0.0018971000000000 ] - [ 0.0004566900000000, 0.0093837000000000, -0.0012213200000000 ] - [ 0.0005278000000000, 0.0094292500000000, -0.0014096700000000 ] - [ 0.0005598500000000, 0.0098784700000000, -0.0016229100000000 ] - [ 0.0005515200000000, 0.0097966500000000, -0.0016280400000000 ] - [ 0.0002574500000000, -0.0089114100000000, -0.0019026200000000 ] - [ 0.0002954400000000, -0.0096056700000000, -0.0018971000000000 ] - [ 0.0012206200000000, -0.0098961700000000, -0.0012796200000000 ] - [ -0.0000823300000000, -0.0099206800000000, -0.0023069300000000 ] - [ 0.0005598500000000, -0.0098784700000000, -0.0016229100000000 ] - [ 0.0005515200000000, -0.0097966500000000, -0.0016280400000000 ] - [ 0.0004566900000000, -0.0093837000000000, -0.0012213200000000 ] - [ 0.0005278000000000, -0.0094292500000000, -0.0014096700000000 ] - [ 0.0003321500000000, -0.0091110400000000, 0.0024530400000000 ] - [ -0.0003151700000000, -0.0097008500000000, 0.0021012200000000 ] - [ -0.0003722600000000, -0.0096797100000000, 0.0018413200000000 ] - [ -0.0004046100000000, -0.0096846600000000, 0.0018188200000000 ] - [ -0.0011066900000000, -0.0109465000000000, 0.0004171200000000 ] - [ -0.0030007200000000, -0.0075523700000000, -0.0005461900000000 ] - [ -0.0005037600000000, -0.0096444000000000, 0.0016155300000000 ] - [ -0.0005067400000000, -0.0096345600000000, 0.0015988400000000 ] - [ -0.0003083600000000, 0.0000000000000000, -0.0005769800000000 ] - [ 0.0019235300000000, 0.0000000000000000, 0.0008546600000000 ] - [ 0.0020486700000000, 0.0000000000000000, 0.0008620200000000 ] - [ 0.0020718800000000, 0.0000000000000000, 0.0008895900000000 ] - [ 0.0092140600000000, 0.0000000000000000, 0.0026483400000000 ] - [ -0.0006438300000000, 0.0000000000000000, -0.0010421000000000 ] - [ 0.0022175200000000, 0.0000000000000000, 0.0009240100000000 ] - [ 0.0022244400000000, 0.0000000000000000, 0.0009059500000000 ] - [ -0.0028695400000000, -0.0007795000000000, -0.0016292600000000 ] - [ -0.0019420700000000, -0.0000249600000000, -0.0008837400000000 ] - [ -0.0028695400000000, 0.0007795000000000, -0.0016292600000000 ] - [ -0.0019420700000000, 0.0000249600000000, -0.0008837400000000 ] - [ -0.0022755600000000, 0.0001589300000000, -0.0009230700000000 ] - [ -0.0022334500000000, 0.0001530600000000, -0.0008778600000000 ] - [ -0.0022755600000000, -0.0001589300000000, -0.0009230700000000 ] - [ -0.0022334500000000, -0.0001530600000000, -0.0008778600000000 ]- atom: 17 displacement: [ 0.0099991665817060, 0.0000000000000000, 0.0001291033357172 ] forces: - [ 0.0027775300000000, 0.0000758400000000, -0.0000816000000000 ] - [ 0.0032794500000000, 0.0000156900000000, 0.0001078700000000 ] - [ 0.0029896200000000, 0.0000287000000000, -0.0000167600000000 ] - [ 0.0030924000000000, -0.0000185500000000, -0.0000148300000000 ] - [ 0.0018487100000000, 0.0012847200000000, -0.0008539300000000 ] - [ 0.0046981300000000, -0.0007917900000000, 0.0005604700000000 ] - [ 0.0030156600000000, -0.0000464000000000, -0.0000329400000000 ] - [ 0.0030370600000000, -0.0000146600000000, -0.0000489500000000 ] - [ -0.0016797400000000, 0.0010812000000000, 0.0016174800000000 ] - [ -0.0020339500000000, -0.0015191700000000, -0.0013390400000000 ] - [ -0.0029619000000000, -0.0001062000000000, 0.0000829500000000 ] - [ -0.0030806100000000, 0.0000520800000000, -0.0000630400000000 ] - [ -0.0026256300000000, -0.0000543600000000, -0.0003405500000000 ] - [ -0.0032775200000000, -0.0000882400000000, 0.0001932600000000 ] - [ -0.0029927800000000, -0.0000010400000000, 0.0000059600000000 ] - [ -0.0030735800000000, 0.0000167200000000, 0.0000214500000000 ] - [ -0.0117807400000000, 0.0046476000000000, 0.0043195900000000 ] - [ 0.0063403000000000, -0.0015402400000000, 0.0033966400000000 ] - [ 0.0046981100000000, -0.0014533700000000, 0.0033606300000000 ] - [ 0.0047484700000000, -0.0013976200000000, 0.0033550100000000 ] - [ 0.0045426600000000, -0.0013076500000000, 0.0030667700000000 ] - [ 0.0047944600000000, -0.0013905800000000, 0.0034844700000000 ] - [ 0.0047239500000000, -0.0014006600000000, 0.0033665000000000 ] - [ 0.0047082000000000, -0.0013983800000000, 0.0033848100000000 ] - [ -0.0046253300000000, -0.0014467100000000, -0.0034902100000000 ] - [ -0.0048066300000000, -0.0012610700000000, -0.0032613600000000 ] - [ -0.0046226900000000, -0.0007874500000000, -0.0034984900000000 ] - [ -0.0048070500000000, -0.0016869400000000, -0.0032098800000000 ] - [ -0.0048311500000000, -0.0014353800000000, -0.0032609200000000 ] - [ -0.0045774800000000, -0.0014112400000000, -0.0033659900000000 ] - [ -0.0048304200000000, -0.0013928000000000, -0.0033603000000000 ] - [ -0.0045762000000000, -0.0014667800000000, -0.0033574900000000 ] - [ -0.0021117500000000, 0.0001550100000000, -0.0070394700000000 ] - [ -0.0023134300000000, 0.0019366500000000, -0.0003678300000000 ] - [ -0.0047438000000000, 0.0014345900000000, -0.0033594100000000 ] - [ -0.0047215200000000, 0.0013869700000000, -0.0033411700000000 ] - [ -0.0051146800000000, 0.0016558900000000, -0.0025777500000000 ] - [ -0.0043189700000000, 0.0013472600000000, -0.0038022600000000 ] - [ -0.0047264000000000, 0.0013844700000000, -0.0033772000000000 ] - [ -0.0047033200000000, 0.0013960400000000, -0.0033831600000000 ] - [ 0.0038178300000000, 0.0012343700000000, 0.0036700200000000 ] - [ 0.0050588700000000, 0.0013104800000000, 0.0032911500000000 ] - [ 0.0042562900000000, 0.0011867900000000, 0.0033124800000000 ] - [ 0.0049755200000000, 0.0015376000000000, 0.0032465400000000 ] - [ 0.0047386600000000, 0.0013731700000000, 0.0032860600000000 ] - [ 0.0046506500000000, 0.0013550300000000, 0.0034522600000000 ] - [ 0.0047143200000000, 0.0014001900000000, 0.0033648300000000 ] - [ 0.0047261300000000, 0.0014244800000000, 0.0034018600000000 ] - [ 0.0000045200000000, -0.0008524900000000, 0.0018404800000000 ] - [ -0.0032024100000000, -0.0008065300000000, 0.0016589800000000 ] - [ -0.0017964400000000, 0.0001958100000000, 0.0020257100000000 ] - [ -0.0019823500000000, 0.0000361800000000, 0.0021233500000000 ] - [ -0.0017926100000000, 0.0000604100000000, 0.0022547400000000 ] - [ -0.0020831400000000, -0.0001031200000000, 0.0019837400000000 ] - [ -0.0019506600000000, 0.0000108300000000, 0.0021706000000000 ] - [ -0.0019180600000000, 0.0000103100000000, 0.0021640800000000 ] - [ 0.0034029400000000, -0.0000476300000000, -0.0013800700000000 ] - [ 0.0013074800000000, -0.0003943100000000, -0.0029593700000000 ] - [ 0.0019416800000000, 0.0000707000000000, -0.0021034300000000 ] - [ 0.0019291600000000, -0.0000807700000000, -0.0021700300000000 ] - [ 0.0026945100000000, 0.0000796900000000, -0.0023144500000000 ] - [ 0.0014701200000000, 0.0001431600000000, -0.0020357000000000 ] - [ 0.0019782100000000, 0.0000103100000000, -0.0021816200000000 ] - [ 0.0018906800000000, 0.0000053700000000, -0.0021775400000000 ] - [ -0.0003521300000000, 0.0116454800000000, 0.0020989900000000 ] - [ -0.0003421300000000, 0.0085325100000000, 0.0018433700000000 ] - [ -0.0000820400000000, 0.0096809900000000, 0.0018090400000000 ] - [ -0.0006104700000000, 0.0098281200000000, 0.0017026800000000 ] - [ -0.0005205600000000, 0.0096805800000000, 0.0016988100000000 ] - [ -0.0003725900000000, 0.0096368800000000, 0.0017680800000000 ] - [ -0.0004895300000000, 0.0097370900000000, 0.0018493100000000 ] - [ -0.0003603400000000, 0.0096414000000000, 0.0017075400000000 ] - [ 0.0014635400000000, 0.0102584800000000, -0.0014082200000000 ] - [ -0.0007637500000000, 0.0097805800000000, -0.0022075500000000 ] - [ 0.0005076900000000, 0.0096900000000000, -0.0017115600000000 ] - [ 0.0003946500000000, 0.0096478400000000, -0.0017674600000000 ] - [ 0.0005228600000000, 0.0103146200000000, -0.0015187400000000 ] - [ -0.0000367000000000, 0.0098008000000000, -0.0018615800000000 ] - [ 0.0004855900000000, 0.0096443800000000, -0.0017069900000000 ] - [ 0.0003681500000000, 0.0098127000000000, -0.0017443600000000 ] - [ 0.0011708300000000, -0.0099930500000000, -0.0015096500000000 ] - [ -0.0000757400000000, -0.0092222500000000, -0.0021560600000000 ] - [ 0.0004749400000000, -0.0096865600000000, -0.0016670300000000 ] - [ 0.0004349400000000, -0.0097180000000000, -0.0017488400000000 ] - [ 0.0008493400000000, -0.0093107400000000, -0.0015617000000000 ] - [ -0.0004609600000000, -0.0101647100000000, -0.0022769900000000 ] - [ 0.0005655800000000, -0.0097118900000000, -0.0017575500000000 ] - [ 0.0003036200000000, -0.0095161600000000, -0.0017791000000000 ] - [ 0.0074168900000000, -0.0120966700000000, 0.0047952800000000 ] - [ 0.0001301000000000, -0.0112038900000000, 0.0003657500000000 ] - [ -0.0004105700000000, -0.0096526600000000, 0.0017860600000000 ] - [ -0.0004346900000000, -0.0095768900000000, 0.0017310400000000 ] - [ -0.0003698900000000, -0.0094491500000000, 0.0020532700000000 ] - [ -0.0003740200000000, -0.0099224700000000, 0.0012870300000000 ] - [ -0.0004652300000000, -0.0096497500000000, 0.0017207200000000 ] - [ -0.0004006000000000, -0.0096891700000000, 0.0017416800000000 ] - [ 0.0005147500000000, -0.0049392600000000, -0.0006406500000000 ] - [ 0.0027335500000000, 0.0034021900000000, 0.0025480000000000 ] - [ 0.0019910300000000, -0.0000108300000000, 0.0008126700000000 ] - [ 0.0022175100000000, -0.0001215200000000, 0.0009480700000000 ] - [ 0.0019489200000000, -0.0003200800000000, 0.0008415400000000 ] - [ 0.0023655000000000, 0.0003649200000000, 0.0009288600000000 ] - [ 0.0021181200000000, 0.0000128900000000, 0.0008874000000000 ] - [ 0.0021280300000000, 0.0000066900000000, 0.0009035100000000 ] - [ -0.0037914800000000, -0.0000590800000000, -0.0033827900000000 ] - [ -0.0014192100000000, 0.0002793500000000, 0.0001203800000000 ] - [ -0.0021597900000000, 0.0000030900000000, -0.0009309000000000 ] - [ -0.0021179100000000, 0.0000311300000000, -0.0008776300000000 ] - [ -0.0027303500000000, -0.0008754200000000, -0.0007582200000000 ] - [ -0.0019362500000000, -0.0001301200000000, -0.0006182900000000 ] - [ -0.0021738800000000, -0.0000148300000000, -0.0008932500000000 ] - [ -0.0020447300000000, -0.0000397500000000, -0.0008679700000000 ]- atom: 17 displacement: [ -0.0099991665817060, 0.0000000000000000, -0.0001291033357172 ] forces: - [ 0.0032877100000000, -0.0000745100000000, 0.0000663500000000 ] - [ 0.0027824100000000, -0.0000174600000000, -0.0001279700000000 ] - [ 0.0030731000000000, -0.0000290100000000, -0.0000011200000000 ] - [ 0.0029693000000000, 0.0000190300000000, -0.0000038400000000 ] - [ 0.0042278800000000, -0.0012834500000000, 0.0008325900000000 ] - [ 0.0013642800000000, 0.0007926900000000, -0.0005812000000000 ] - [ 0.0030469000000000, 0.0000464100000000, 0.0000134500000000 ] - [ 0.0030245900000000, 0.0000152800000000, 0.0000298500000000 ] - [ -0.0043720100000000, -0.0010702200000000, -0.0015857700000000 ] - [ -0.0040307600000000, 0.0015383600000000, 0.0013756800000000 ] - [ -0.0030999100000000, 0.0001066600000000, -0.0000643500000000 ] - [ -0.0029797200000000, -0.0000522500000000, 0.0000817100000000 ] - [ -0.0034397700000000, 0.0000565000000000, 0.0003595100000000 ] - [ -0.0027761300000000, 0.0000853000000000, -0.0001743500000000 ] - [ -0.0030688300000000, 0.0000011800000000, 0.0000132900000000 ] - [ -0.0029875000000000, -0.0000166100000000, -0.0000026400000000 ] - [ 0.0208506400000000, -0.0072249400000000, 0.0023604500000000 ] - [ 0.0030796900000000, -0.0012541400000000, 0.0033422700000000 ] - [ 0.0047296600000000, -0.0013398800000000, 0.0033775100000000 ] - [ 0.0046789800000000, -0.0013966100000000, 0.0033840600000000 ] - [ 0.0048827200000000, -0.0014833500000000, 0.0036759700000000 ] - [ 0.0046330600000000, -0.0014032600000000, 0.0032544300000000 ] - [ 0.0047036800000000, -0.0013933300000000, 0.0033724300000000 ] - [ 0.0047196000000000, -0.0013955900000000, 0.0033539500000000 ] - [ -0.0048066900000000, -0.0013458900000000, -0.0032449400000000 ] - [ -0.0046192500000000, -0.0015341900000000, -0.0034767200000000 ] - [ -0.0048042500000000, -0.0020063700000000, -0.0032397200000000 ] - [ -0.0046183500000000, -0.0011039400000000, -0.0035280700000000 ] - [ -0.0045962400000000, -0.0013606500000000, -0.0034757700000000 ] - [ -0.0048516500000000, -0.0013825400000000, -0.0033715800000000 ] - [ -0.0045979700000000, -0.0013994000000000, -0.0033759100000000 ] - [ -0.0048501500000000, -0.0013262300000000, -0.0033791600000000 ] - [ -0.0072981000000000, 0.0026219900000000, 0.0002495100000000 ] - [ -0.0071343000000000, 0.0008443600000000, -0.0064197600000000 ] - [ -0.0046837500000000, 0.0013598900000000, -0.0033789300000000 ] - [ -0.0047051400000000, 0.0014075400000000, -0.0033976200000000 ] - [ -0.0043148100000000, 0.0011393400000000, -0.0041597700000000 ] - [ -0.0051072500000000, 0.0014464800000000, -0.0029314000000000 ] - [ -0.0047003800000000, 0.0014100800000000, -0.0033619000000000 ] - [ -0.0047240300000000, 0.0013985400000000, -0.0033558200000000 ] - [ 0.0056064200000000, 0.0015452700000000, 0.0030674500000000 ] - [ 0.0043675700000000, 0.0014863500000000, 0.0034461200000000 ] - [ 0.0051717900000000, 0.0016125800000000, 0.0034204600000000 ] - [ 0.0044509000000000, 0.0012553500000000, 0.0034915600000000 ] - [ 0.0046890400000000, 0.0014206000000000, 0.0034522200000000 ] - [ 0.0047772800000000, 0.0014392800000000, 0.0032859700000000 ] - [ 0.0047135100000000, 0.0013939100000000, 0.0033721400000000 ] - [ 0.0047019700000000, 0.0013694500000000, 0.0033349600000000 ] - [ -0.0038817000000000, 0.0008471300000000, 0.0024980300000000 ] - [ -0.0006650400000000, 0.0008137700000000, 0.0026767200000000 ] - [ -0.0020788700000000, -0.0001931700000000, 0.0023065800000000 ] - [ -0.0018929000000000, -0.0000370000000000, 0.0022098600000000 ] - [ -0.0020802400000000, -0.0000611300000000, 0.0020779700000000 ] - [ -0.0017913200000000, 0.0001043000000000, 0.0023517800000000 ] - [ -0.0019243500000000, -0.0000108900000000, 0.0021624900000000 ] - [ -0.0019572400000000, -0.0000104700000000, 0.0021691800000000 ] - [ 0.0005369700000000, 0.0000954900000000, -0.0029940000000000 ] - [ 0.0025664600000000, 0.0004006600000000, -0.0013693200000000 ] - [ 0.0019353300000000, -0.0000703000000000, -0.0022305000000000 ] - [ 0.0019465400000000, 0.0000822900000000, -0.0021632800000000 ] - [ 0.0011856700000000, -0.0000806000000000, -0.0020211900000000 ] - [ 0.0024058300000000, -0.0001442400000000, -0.0022994200000000 ] - [ 0.0018977900000000, -0.0000102900000000, -0.0021516600000000 ] - [ 0.0019855100000000, -0.0000053900000000, -0.0021552700000000 ] - [ -0.0005121700000000, 0.0077043300000000, 0.0013791800000000 ] - [ -0.0005266800000000, 0.0108206800000000, 0.0016236600000000 ] - [ -0.0007801700000000, 0.0096593500000000, 0.0016622700000000 ] - [ -0.0002580500000000, 0.0095118100000000, 0.0017679900000000 ] - [ -0.0003460700000000, 0.0096610000000000, 0.0017711700000000 ] - [ -0.0004963500000000, 0.0097032800000000, 0.0017010400000000 ] - [ -0.0003774700000000, 0.0096019500000000, 0.0016206000000000 ] - [ -0.0005071500000000, 0.0096984300000000, 0.0017624500000000 ] - [ -0.0005829200000000, 0.0090985200000000, -0.0020787500000000 ] - [ 0.0016379000000000, 0.0095557000000000, -0.0012588600000000 ] - [ 0.0003604100000000, 0.0096495500000000, -0.0017596900000000 ] - [ 0.0004744000000000, 0.0096921500000000, -0.0017037400000000 ] - [ 0.0003522300000000, 0.0090264800000000, -0.0019632300000000 ] - [ 0.0009058200000000, 0.0095368900000000, -0.0016111400000000 ] - [ 0.0003821100000000, 0.0096959800000000, -0.0017640100000000 ] - [ 0.0005004500000000, 0.0095258600000000, -0.0017265500000000 ] - [ -0.0003008600000000, -0.0093400500000000, -0.0019576000000000 ] - [ 0.0009504300000000, -0.0101203700000000, -0.0013096500000000 ] - [ 0.0003935700000000, -0.0096537400000000, -0.0018030200000000 ] - [ 0.0004340100000000, -0.0096216300000000, -0.0017211800000000 ] - [ 0.0000134300000000, -0.0100304000000000, -0.0019104600000000 ] - [ 0.0013238900000000, -0.0091774300000000, -0.0011956000000000 ] - [ 0.0003022300000000, -0.0096268500000000, -0.0017111100000000 ] - [ 0.0005663500000000, -0.0098250800000000, -0.0016897100000000 ] - [ -0.0079403400000000, -0.0074433000000000, -0.0011606300000000 ] - [ -0.0010662800000000, -0.0081590800000000, 0.0031462100000000 ] - [ -0.0004561200000000, -0.0096872600000000, 0.0016861500000000 ] - [ -0.0004328500000000, -0.0097631800000000, 0.0017397600000000 ] - [ -0.0004955200000000, -0.0098892900000000, 0.0014216900000000 ] - [ -0.0004941900000000, -0.0094140100000000, 0.0021897800000000 ] - [ -0.0004020000000000, -0.0096902700000000, 0.0017503700000000 ] - [ -0.0004672200000000, -0.0096503400000000, 0.0017293200000000 ] - [ 0.0037314800000000, 0.0049120500000000, 0.0024032800000000 ] - [ 0.0015176700000000, -0.0034362000000000, -0.0007831500000000 ] - [ 0.0022722500000000, 0.0000108800000000, 0.0009631300000000 ] - [ 0.0020454800000000, 0.0001216200000000, 0.0008295400000000 ] - [ 0.0023133500000000, 0.0003164900000000, 0.0009347000000000 ] - [ 0.0018957500000000, -0.0003688300000000, 0.0008476400000000 ] - [ 0.0021459100000000, -0.0000123100000000, 0.0008894200000000 ] - [ 0.0021361100000000, -0.0000061000000000, 0.0008734000000000 ] - [ -0.0004890900000000, 0.0000310100000000, 0.0015955900000000 ] - [ -0.0028538500000000, -0.0002796700000000, -0.0019045500000000 ] - [ -0.0021040500000000, -0.0000023900000000, -0.0008455100000000 ] - [ -0.0021451200000000, -0.0000311200000000, -0.0008994200000000 ] - [ -0.0015395200000000, 0.0008692100000000, -0.0010231600000000 ] - [ -0.0023266400000000, 0.0001308300000000, -0.0011587200000000 ] - [ -0.0020893800000000, 0.0000154100000000, -0.0008836300000000 ] - [ -0.0022194100000000, 0.0000406300000000, -0.0009088600000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0032363800000000, -0.0002995100000000, 0.0005494900000000 ] - [ 0.0030110900000000, -0.0001672500000000, 0.0000674000000000 ] - [ 0.0029929900000000, 0.0002566900000000, -0.0000788100000000 ] - [ 0.0030697400000000, 0.0002258100000000, -0.0000384900000000 ] - [ 0.0040802100000000, 0.0017586000000000, -0.0026609000000000 ] - [ 0.0022080600000000, 0.0001217200000000, -0.0007169100000000 ] - [ 0.0030175200000000, 0.0002602500000000, 0.0001035200000000 ] - [ 0.0031005900000000, 0.0002463200000000, 0.0000760800000000 ] - [ -0.0018609200000000, -0.0001138300000000, 0.0011410600000000 ] - [ -0.0041950300000000, 0.0003707600000000, 0.0008565400000000 ] - [ -0.0030748000000000, 0.0003795600000000, -0.0000923700000000 ] - [ -0.0029791500000000, 0.0003114100000000, -0.0000609800000000 ] - [ -0.0026741600000000, -0.0003011200000000, -0.0004971800000000 ] - [ -0.0033106200000000, -0.0000825900000000, -0.0002877600000000 ] - [ -0.0030367600000000, 0.0002018100000000, 0.0001107800000000 ] - [ -0.0029732400000000, 0.0001983700000000, 0.0001120100000000 ] - [ 0.0105503700000000, -0.0201268700000000, 0.0050344900000000 ] - [ 0.0045664700000000, -0.0022153800000000, 0.0037605500000000 ] - [ 0.0046566200000000, -0.0009815200000000, 0.0033624800000000 ] - [ 0.0047136000000000, -0.0011084900000000, 0.0033369000000000 ] - [ 0.0048016400000000, -0.0018716700000000, 0.0033536600000000 ] - [ 0.0047194400000000, -0.0016917800000000, 0.0033993700000000 ] - [ 0.0047102000000000, -0.0011801100000000, 0.0033490400000000 ] - [ 0.0047125400000000, -0.0011938600000000, 0.0033409000000000 ] - [ -0.0053336400000000, -0.0007205100000000, -0.0025753500000000 ] - [ -0.0044268100000000, -0.0012116400000000, -0.0030554100000000 ] - [ -0.0046611700000000, -0.0007190300000000, -0.0034428900000000 ] - [ -0.0048501400000000, -0.0012118600000000, -0.0034361000000000 ] - [ -0.0047123200000000, -0.0012542200000000, -0.0037325400000000 ] - [ -0.0046413300000000, -0.0013175000000000, -0.0035895400000000 ] - [ -0.0046778700000000, -0.0012542000000000, -0.0032626000000000 ] - [ -0.0047007900000000, -0.0013184500000000, -0.0032538400000000 ] - [ -0.0059706900000000, -0.0003081300000000, -0.0016247700000000 ] - [ -0.0041722100000000, 0.0000194600000000, -0.0026323900000000 ] - [ -0.0046747200000000, 0.0017665400000000, -0.0034581500000000 ] - [ -0.0047234900000000, 0.0016756600000000, -0.0034186900000000 ] - [ -0.0044521600000000, 0.0007716900000000, -0.0038279600000000 ] - [ -0.0047590200000000, 0.0009735400000000, -0.0035531900000000 ] - [ -0.0047264800000000, 0.0016384900000000, -0.0033682900000000 ] - [ -0.0047148700000000, 0.0016384600000000, -0.0033824400000000 ] - [ 0.0048665600000000, 0.0044691100000000, 0.0037300300000000 ] - [ 0.0048013500000000, 0.0015307800000000, 0.0034263600000000 ] - [ 0.0049316700000000, 0.0032698500000000, 0.0030057200000000 ] - [ 0.0045711500000000, 0.0016261600000000, 0.0035205600000000 ] - [ 0.0047381100000000, 0.0015550400000000, 0.0033526900000000 ] - [ 0.0047559300000000, 0.0015018700000000, 0.0033635600000000 ] - [ 0.0047111200000000, 0.0013918500000000, 0.0033408600000000 ] - [ 0.0046864200000000, 0.0013952200000000, 0.0033656600000000 ] - [ -0.0014799800000000, 0.0070698400000000, 0.0051731900000000 ] - [ -0.0019781300000000, 0.0001697000000000, 0.0019088500000000 ] - [ -0.0019721600000000, -0.0011192800000000, 0.0022399200000000 ] - [ -0.0018965700000000, -0.0003316800000000, 0.0021708900000000 ] - [ -0.0017972500000000, 0.0003626800000000, 0.0023298600000000 ] - [ -0.0018888100000000, 0.0002329300000000, 0.0022454300000000 ] - [ -0.0019445100000000, -0.0002759900000000, 0.0021652800000000 ] - [ -0.0019418800000000, -0.0002512400000000, 0.0021489100000000 ] - [ 0.0022710300000000, 0.0001926400000000, -0.0006456100000000 ] - [ 0.0027251300000000, 0.0008170700000000, -0.0015962800000000 ] - [ 0.0019993700000000, -0.0005424200000000, -0.0023009600000000 ] - [ 0.0019300300000000, -0.0003284000000000, -0.0022662300000000 ] - [ 0.0017799000000000, 0.0002032900000000, -0.0023751400000000 ] - [ 0.0022302600000000, 0.0003594700000000, -0.0023369200000000 ] - [ 0.0019696000000000, -0.0003229400000000, -0.0020705200000000 ] - [ 0.0019822200000000, -0.0002653100000000, -0.0020835300000000 ] - [ 0.0012577700000000, 0.0082035100000000, 0.0028593000000000 ] - [ -0.0009503200000000, 0.0093960800000000, 0.0016289500000000 ] - [ -0.0008769800000000, 0.0091084400000000, 0.0015694100000000 ] - [ -0.0002576600000000, 0.0091352900000000, 0.0017347200000000 ] - [ -0.0003968900000000, 0.0099043400000000, 0.0016397200000000 ] - [ -0.0005332400000000, 0.0097774600000000, 0.0016524500000000 ] - [ -0.0004560100000000, 0.0093876400000000, 0.0018499200000000 ] - [ -0.0004365400000000, 0.0094008100000000, 0.0017726300000000 ] - [ 0.0004096300000000, 0.0103335500000000, -0.0008596400000000 ] - [ 0.0002233700000000, 0.0107097200000000, -0.0018822200000000 ] - [ 0.0003582700000000, 0.0091956700000000, -0.0017654700000000 ] - [ 0.0003646200000000, 0.0093037300000000, -0.0017796300000000 ] - [ 0.0007067100000000, 0.0098805400000000, -0.0022423900000000 ] - [ 0.0000519100000000, 0.0106807100000000, -0.0018434800000000 ] - [ 0.0004413000000000, 0.0092597800000000, -0.0017980900000000 ] - [ 0.0005089300000000, 0.0092574700000000, -0.0017090200000000 ] - [ 0.0007882500000000, -0.0098398300000000, -0.0012693500000000 ] - [ 0.0005377000000000, -0.0096426100000000, -0.0014846500000000 ] - [ 0.0004400300000000, -0.0102064700000000, -0.0019357800000000 ] - [ 0.0004478300000000, -0.0100773800000000, -0.0018717900000000 ] - [ 0.0004472300000000, -0.0096286800000000, -0.0021297100000000 ] - [ -0.0000949400000000, -0.0098338500000000, -0.0021173000000000 ] - [ 0.0005017900000000, -0.0100548700000000, -0.0013169700000000 ] - [ 0.0004844200000000, -0.0101509400000000, -0.0015817900000000 ] - [ -0.0037050000000000, -0.0065696000000000, 0.0004261200000000 ] - [ 0.0005663700000000, -0.0085349300000000, 0.0014922500000000 ] - [ -0.0004930400000000, -0.0101611000000000, 0.0015861700000000 ] - [ -0.0004661300000000, -0.0100820000000000, 0.0017053900000000 ] - [ -0.0004770500000000, -0.0093869100000000, 0.0017156100000000 ] - [ -0.0005266300000000, -0.0092571800000000, 0.0016061300000000 ] - [ -0.0004633900000000, -0.0099677300000000, 0.0016975200000000 ] - [ -0.0004247000000000, -0.0099842400000000, 0.0017229400000000 ] - [ -0.0023646900000000, 0.0029008200000000, -0.0020394500000000 ] - [ 0.0023448200000000, 0.0002053900000000, 0.0008873800000000 ] - [ 0.0021616100000000, 0.0003661500000000, 0.0009447400000000 ] - [ 0.0021351000000000, 0.0004448600000000, 0.0007931300000000 ] - [ 0.0019904900000000, -0.0001976200000000, 0.0007979200000000 ] - [ 0.0021115800000000, -0.0002209200000000, 0.0008680500000000 ] - [ 0.0021351400000000, 0.0003156200000000, 0.0008947700000000 ] - [ 0.0021577700000000, 0.0002861800000000, 0.0009009100000000 ] - [ -0.0029224400000000, 0.0010304600000000, -0.0040466200000000 ] - [ -0.0027201500000000, -0.0008985800000000, -0.0016734800000000 ] - [ -0.0021286400000000, 0.0004211600000000, -0.0009230700000000 ] - [ -0.0020415000000000, 0.0003378900000000, -0.0008949700000000 ] - [ -0.0020338300000000, 0.0002724000000000, -0.0004934100000000 ] - [ -0.0022399900000000, -0.0005580400000000, -0.0009607900000000 ] - [ -0.0022650600000000, 0.0004715000000000, -0.0009667000000000 ] - [ -0.0021934700000000, 0.0003904300000000, -0.0008797000000000 ]- atom: 17 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0028227000000000, 0.0002999200000000, -0.0005714500000000 ] - [ 0.0030516900000000, 0.0001676100000000, -0.0000855900000000 ] - [ 0.0030683200000000, -0.0002559900000000, 0.0000592400000000 ] - [ 0.0029918100000000, -0.0002253300000000, 0.0000195500000000 ] - [ 0.0019654400000000, -0.0017767000000000, 0.0026789000000000 ] - [ 0.0038578700000000, -0.0001173600000000, 0.0006970900000000 ] - [ 0.0030441100000000, -0.0002599000000000, -0.0001205000000000 ] - [ 0.0029615800000000, -0.0002456600000000, -0.0000936500000000 ] - [ -0.0041992200000000, 0.0001086900000000, -0.0011158500000000 ] - [ -0.0018688000000000, -0.0003791200000000, -0.0008291600000000 ] - [ -0.0029874800000000, -0.0003786800000000, 0.0001111500000000 ] - [ -0.0030826500000000, -0.0003103400000000, 0.0000791100000000 ] - [ -0.0033873800000000, 0.0003011800000000, 0.0005141100000000 ] - [ -0.0027512900000000, 0.0000804700000000, 0.0003054400000000 ] - [ -0.0030250900000000, -0.0002011600000000, -0.0000919300000000 ] - [ -0.0030888800000000, -0.0001977200000000, -0.0000934800000000 ] - [ -0.0012782000000000, 0.0177569800000000, 0.0017116500000000 ] - [ 0.0048627300000000, -0.0005821600000000, 0.0029796100000000 ] - [ 0.0047699000000000, -0.0018096700000000, 0.0033769400000000 ] - [ 0.0047138400000000, -0.0016847600000000, 0.0034019000000000 ] - [ 0.0046256300000000, -0.0009197600000000, 0.0033793700000000 ] - [ 0.0047075800000000, -0.0011029600000000, 0.0033389100000000 ] - [ 0.0047170500000000, -0.0016136200000000, 0.0033896900000000 ] - [ 0.0047146600000000, -0.0015997900000000, 0.0033978000000000 ] - [ -0.0040946300000000, -0.0020755100000000, -0.0041624300000000 ] - [ -0.0050022000000000, -0.0015815400000000, -0.0036815300000000 ] - [ -0.0047644000000000, -0.0020740100000000, -0.0032948600000000 ] - [ -0.0045791600000000, -0.0015817000000000, -0.0033021700000000 ] - [ -0.0047154200000000, -0.0015408500000000, -0.0030042200000000 ] - [ -0.0047880500000000, -0.0014753200000000, -0.0031485800000000 ] - [ -0.0047505600000000, -0.0015408200000000, -0.0034737100000000 ] - [ -0.0047269500000000, -0.0014762300000000, -0.0034829800000000 ] - [ -0.0034583200000000, 0.0031163300000000, -0.0051117700000000 ] - [ -0.0052460500000000, 0.0027813100000000, -0.0040967300000000 ] - [ -0.0047518100000000, 0.0010292000000000, -0.0032815800000000 ] - [ -0.0047042600000000, 0.0011195800000000, -0.0033204100000000 ] - [ -0.0049806700000000, 0.0020261800000000, -0.0029147200000000 ] - [ -0.0046648300000000, 0.0018199300000000, -0.0031874600000000 ] - [ -0.0047009200000000, 0.0011563700000000, -0.0033700800000000 ] - [ -0.0047127600000000, 0.0011566500000000, -0.0033561400000000 ] - [ 0.0045646700000000, -0.0016087400000000, 0.0030107200000000 ] - [ 0.0046266100000000, 0.0012633000000000, 0.0033113200000000 ] - [ 0.0044962300000000, -0.0004835600000000, 0.0037301100000000 ] - [ 0.0048570000000000, 0.0011705400000000, 0.0032165100000000 ] - [ 0.0046899300000000, 0.0012410500000000, 0.0033829100000000 ] - [ 0.0046712700000000, 0.0012922300000000, 0.0033726600000000 ] - [ 0.0047163400000000, 0.0014027800000000, 0.0033961000000000 ] - [ 0.0047411100000000, 0.0013999000000000, 0.0033709800000000 ] - [ -0.0023420400000000, -0.0075106700000000, -0.0009723800000000 ] - [ -0.0019041200000000, -0.0001746800000000, 0.0024190600000000 ] - [ -0.0019059100000000, 0.0011121200000000, 0.0020939800000000 ] - [ -0.0019785700000000, 0.0003312000000000, 0.0021625800000000 ] - [ -0.0020807300000000, -0.0003631200000000, 0.0020023500000000 ] - [ -0.0019868000000000, -0.0002330600000000, 0.0020897100000000 ] - [ -0.0019316500000000, 0.0002762900000000, 0.0021683200000000 ] - [ -0.0019339800000000, 0.0002515000000000, 0.0021842500000000 ] - [ 0.0016384800000000, -0.0001709800000000, -0.0036999400000000 ] - [ 0.0011518300000000, -0.0008180100000000, -0.0027361700000000 ] - [ 0.0018770100000000, 0.0005429300000000, -0.0020327800000000 ] - [ 0.0019453700000000, 0.0003285000000000, -0.0020666900000000 ] - [ 0.0021051700000000, -0.0001960000000000, -0.0019534900000000 ] - [ 0.0016441200000000, -0.0003589700000000, -0.0019969200000000 ] - [ 0.0019060800000000, 0.0003221100000000, -0.0022624200000000 ] - [ 0.0018929700000000, 0.0002648100000000, -0.0022493600000000 ] - [ -0.0021396300000000, 0.0111425300000000, 0.0006106100000000 ] - [ 0.0000906600000000, 0.0099392000000000, 0.0018412200000000 ] - [ 0.0000036700000000, 0.0102301400000000, 0.0018981300000000 ] - [ -0.0006083400000000, 0.0102020300000000, 0.0017348300000000 ] - [ -0.0004719200000000, 0.0094348900000000, 0.0018306400000000 ] - [ -0.0003324800000000, 0.0095626900000000, 0.0018188800000000 ] - [ -0.0004121600000000, 0.0099520500000000, 0.0016207400000000 ] - [ -0.0004311600000000, 0.0099392300000000, 0.0016980100000000 ] - [ 0.0004572800000000, 0.0090082300000000, -0.0025894800000000 ] - [ 0.0006424800000000, 0.0086323700000000, -0.0015883400000000 ] - [ 0.0005094000000000, 0.0101434500000000, -0.0017051300000000 ] - [ 0.0005036700000000, 0.0100352000000000, -0.0016915700000000 ] - [ 0.0001633200000000, 0.0094777000000000, -0.0012086600000000 ] - [ 0.0008129900000000, 0.0086613000000000, -0.0016295700000000 ] - [ 0.0004266300000000, 0.0100801700000000, -0.0016734400000000 ] - [ 0.0003587800000000, 0.0100808900000000, -0.0017621600000000 ] - [ 0.0000781900000000, -0.0094986600000000, -0.0021969800000000 ] - [ 0.0003309100000000, -0.0096959800000000, -0.0019841400000000 ] - [ 0.0004282400000000, -0.0091338200000000, -0.0015348200000000 ] - [ 0.0004206800000000, -0.0092625700000000, -0.0015980700000000 ] - [ 0.0004200400000000, -0.0096998900000000, -0.0013487800000000 ] - [ 0.0009621900000000, -0.0095051300000000, -0.0013527200000000 ] - [ 0.0003653500000000, -0.0092845300000000, -0.0021539400000000 ] - [ 0.0003845600000000, -0.0091888500000000, -0.0018868100000000 ] - [ 0.0029134700000000, -0.0127954100000000, 0.0030739900000000 ] - [ -0.0014632500000000, -0.0108338000000000, 0.0019823400000000 ] - [ -0.0003761000000000, -0.0091802800000000, 0.0018831900000000 ] - [ -0.0004022400000000, -0.0092580900000000, 0.0017655900000000 ] - [ -0.0003899600000000, -0.0099531300000000, 0.0017561500000000 ] - [ -0.0003392200000000, -0.0100836200000000, 0.0018640100000000 ] - [ -0.0004043600000000, -0.0093716800000000, 0.0017737300000000 ] - [ -0.0004427100000000, -0.0093553200000000, 0.0017486700000000 ] - [ 0.0066943800000000, -0.0029407500000000, 0.0038464500000000 ] - [ 0.0019124200000000, -0.0001854800000000, 0.0009023600000000 ] - [ 0.0021036500000000, -0.0003654600000000, 0.0008336800000000 ] - [ 0.0021289600000000, -0.0004422500000000, 0.0009823800000000 ] - [ 0.0022742400000000, 0.0001981800000000, 0.0009798100000000 ] - [ 0.0021507900000000, 0.0002229100000000, 0.0009081500000000 ] - [ 0.0021281700000000, -0.0003151600000000, 0.0008820400000000 ] - [ 0.0021055700000000, -0.0002855700000000, 0.0008758100000000 ] - [ -0.0013433800000000, -0.0010381000000000, 0.0022479100000000 ] - [ -0.0015467100000000, 0.0008991500000000, -0.0001068600000000 ] - [ -0.0021354000000000, -0.0004204100000000, -0.0008534400000000 ] - [ -0.0022221800000000, -0.0003370700000000, -0.0008818900000000 ] - [ -0.0022424500000000, -0.0003060000000000, -0.0012809200000000 ] - [ -0.0020236400000000, 0.0005594100000000, -0.0008161500000000 ] - [ -0.0019982300000000, -0.0004704800000000, -0.0008091300000000 ] - [ -0.0020705200000000, -0.0003894000000000, -0.0008972200000000 ]- atom: 17 displacement: [ -0.0012856143420605, 0.0000000000000000, 0.0099170154665347 ] forces: - [ 0.0032353900000000, 0.0005905400000000, 0.0005452500000000 ] - [ 0.0029733700000000, 0.0001811200000000, 0.0001477600000000 ] - [ 0.0030941100000000, -0.0001970700000000, 0.0001692500000000 ] - [ 0.0030010800000000, -0.0001264400000000, 0.0001258800000000 ] - [ 0.0025967100000000, -0.0027881600000000, 0.0005951900000000 ] - [ 0.0031327000000000, -0.0005232200000000, 0.0002544400000000 ] - [ 0.0029912000000000, 0.0001658900000000, -0.0001814700000000 ] - [ 0.0030332500000000, 0.0000840500000000, -0.0001173900000000 ] - [ -0.0018747200000000, 0.0008250900000000, 0.0001843700000000 ] - [ -0.0048345500000000, 0.0016893200000000, 0.0000274300000000 ] - [ -0.0030311700000000, -0.0000606300000000, -0.0000120300000000 ] - [ -0.0029812400000000, -0.0000807000000000, -0.0000093800000000 ] - [ -0.0034425100000000, -0.0001128100000000, 0.0009983900000000 ] - [ -0.0020403200000000, -0.0006844200000000, 0.0007956100000000 ] - [ -0.0030516500000000, -0.0000036500000000, 0.0000414300000000 ] - [ -0.0030054100000000, -0.0000035100000000, 0.0000281400000000 ] - [ 0.0079263800000000, -0.0004829800000000, -0.0109396500000000 ] - [ 0.0045415100000000, -0.0009934000000000, 0.0024935100000000 ] - [ 0.0047081400000000, -0.0013953700000000, 0.0033011200000000 ] - [ 0.0046954400000000, -0.0014286100000000, 0.0033127400000000 ] - [ 0.0044084300000000, -0.0014220500000000, 0.0053127800000000 ] - [ 0.0048106900000000, -0.0013684800000000, 0.0038880600000000 ] - [ 0.0047089200000000, -0.0014161200000000, 0.0034407100000000 ] - [ 0.0047289400000000, -0.0014244700000000, 0.0034297300000000 ] - [ -0.0048561200000000, -0.0013149200000000, -0.0034550300000000 ] - [ -0.0045404800000000, -0.0013475500000000, -0.0035357100000000 ] - [ -0.0048450400000000, -0.0022623000000000, -0.0034578400000000 ] - [ -0.0045928200000000, -0.0016703500000000, -0.0035430100000000 ] - [ -0.0046933300000000, -0.0014982600000000, -0.0031972700000000 ] - [ -0.0047243700000000, -0.0015087300000000, -0.0031494000000000 ] - [ -0.0045941500000000, -0.0010339900000000, -0.0031823600000000 ] - [ -0.0047320800000000, -0.0011683900000000, -0.0031483900000000 ] - [ -0.0086520900000000, 0.0032754700000000, -0.0022725500000000 ] - [ -0.0020349300000000, 0.0020492100000000, -0.0031530100000000 ] - [ -0.0047000800000000, 0.0013056000000000, -0.0033914500000000 ] - [ -0.0046839000000000, 0.0013503300000000, -0.0034101200000000 ] - [ -0.0038864400000000, 0.0009066200000000, -0.0022199800000000 ] - [ -0.0052080900000000, 0.0012188000000000, -0.0026481800000000 ] - [ -0.0047200100000000, 0.0014004800000000, -0.0033252900000000 ] - [ -0.0047293500000000, 0.0013849700000000, -0.0033205500000000 ] - [ 0.0051456800000000, 0.0010545700000000, 0.0018698800000000 ] - [ 0.0045998800000000, 0.0013519700000000, 0.0027951600000000 ] - [ 0.0047258300000000, 0.0017899300000000, 0.0029689200000000 ] - [ 0.0045589700000000, 0.0012287700000000, 0.0032591300000000 ] - [ 0.0046191900000000, 0.0014159000000000, 0.0040866300000000 ] - [ 0.0047974000000000, 0.0014075600000000, 0.0038792800000000 ] - [ 0.0047089300000000, 0.0014233800000000, 0.0034616000000000 ] - [ 0.0047441600000000, 0.0013957500000000, 0.0034618200000000 ] - [ -0.0021450000000000, 0.0016776800000000, 0.0045992600000000 ] - [ -0.0016681500000000, 0.0002043400000000, 0.0032276100000000 ] - [ -0.0019690000000000, 0.0000895100000000, 0.0025006600000000 ] - [ -0.0018976400000000, 0.0000067200000000, 0.0023787400000000 ] - [ -0.0019959300000000, -0.0001708200000000, 0.0016122400000000 ] - [ -0.0020802400000000, -0.0000283900000000, 0.0017271400000000 ] - [ -0.0019698300000000, 0.0000155500000000, 0.0019426600000000 ] - [ -0.0019885900000000, 0.0000348200000000, 0.0019770600000000 ] - [ 0.0025972000000000, 0.0008806200000000, -0.0019419700000000 ] - [ 0.0017820200000000, -0.0000759200000000, -0.0017494500000000 ] - [ 0.0019700600000000, -0.0000425000000000, -0.0020969100000000 ] - [ 0.0018925300000000, 0.0000128600000000, -0.0020800300000000 ] - [ 0.0007816800000000, -0.0007370700000000, -0.0031502800000000 ] - [ 0.0021586500000000, -0.0001344000000000, -0.0027407500000000 ] - [ 0.0019370100000000, 0.0000616500000000, -0.0022525600000000 ] - [ 0.0019319100000000, 0.0000561300000000, -0.0022480600000000 ] - [ 0.0005895500000000, 0.0103447700000000, 0.0020667100000000 ] - [ -0.0000789200000000, 0.0105285300000000, 0.0021658100000000 ] - [ -0.0004700800000000, 0.0096134200000000, 0.0021561500000000 ] - [ -0.0002515900000000, 0.0095543400000000, 0.0019973200000000 ] - [ -0.0004794600000000, 0.0095902200000000, 0.0016904400000000 ] - [ -0.0007443700000000, 0.0094617000000000, 0.0015558000000000 ] - [ -0.0004401000000000, 0.0097401600000000, 0.0013943800000000 ] - [ -0.0005642700000000, 0.0098174100000000, 0.0014583400000000 ] - [ 0.0005831500000000, 0.0108866400000000, -0.0002335600000000 ] - [ -0.0000354300000000, 0.0099890400000000, -0.0018993000000000 ] - [ 0.0004054400000000, 0.0096755000000000, -0.0017428600000000 ] - [ 0.0004388000000000, 0.0097091000000000, -0.0017353000000000 ] - [ -0.0002840700000000, 0.0073274900000000, 0.0000590000000000 ] - [ 0.0003090500000000, 0.0097273200000000, -0.0019251100000000 ] - [ 0.0004114300000000, 0.0097935200000000, -0.0017323400000000 ] - [ 0.0004313700000000, 0.0097612500000000, -0.0017258100000000 ] - [ -0.0000105300000000, -0.0079265900000000, -0.0018342700000000 ] - [ 0.0005461300000000, -0.0092869900000000, -0.0018251300000000 ] - [ 0.0004608800000000, -0.0097147400000000, -0.0017266500000000 ] - [ 0.0004189300000000, -0.0096474200000000, -0.0017119800000000 ] - [ 0.0003734300000000, -0.0114317400000000, -0.0016084600000000 ] - [ -0.0001468900000000, -0.0103079600000000, -0.0021111200000000 ] - [ 0.0003287500000000, -0.0094611600000000, -0.0017549500000000 ] - [ 0.0004377900000000, -0.0095755500000000, -0.0018020800000000 ] - [ 0.0009101000000000, -0.0094235300000000, 0.0039296900000000 ] - [ -0.0008935700000000, -0.0087989100000000, 0.0022980100000000 ] - [ -0.0002912100000000, -0.0097071900000000, 0.0017954900000000 ] - [ -0.0003396600000000, -0.0097403500000000, 0.0018059100000000 ] - [ -0.0004878300000000, -0.0098493900000000, 0.0011282500000000 ] - [ -0.0005256900000000, -0.0099097000000000, 0.0012487500000000 ] - [ -0.0005030300000000, -0.0096024300000000, 0.0016783200000000 ] - [ -0.0005566700000000, -0.0095336300000000, 0.0016538400000000 ] - [ 0.0002983000000000, -0.0023390900000000, -0.0008307000000000 ] - [ 0.0019655700000000, -0.0014483700000000, 0.0000879300000000 ] - [ 0.0018943300000000, 0.0000807200000000, 0.0007867600000000 ] - [ 0.0019519700000000, 0.0000823300000000, 0.0008204400000000 ] - [ 0.0024254200000000, 0.0002343800000000, 0.0009641800000000 ] - [ 0.0024321600000000, 0.0002539100000000, 0.0010050000000000 ] - [ 0.0022985900000000, -0.0001225400000000, 0.0009478400000000 ] - [ 0.0023084000000000, -0.0000967500000000, 0.0009326500000000 ] - [ -0.0038897000000000, -0.0050077000000000, 0.0009809200000000 ] - [ -0.0020764000000000, -0.0000780400000000, -0.0008679500000000 ] - [ -0.0021886100000000, 0.0000128900000000, -0.0008869000000000 ] - [ -0.0021371900000000, -0.0000444700000000, -0.0008945300000000 ] - [ -0.0000841300000000, 0.0039599400000000, -0.0001356000000000 ] - [ -0.0020186800000000, 0.0000097100000000, -0.0008493100000000 ] - [ -0.0020303500000000, -0.0000778800000000, -0.0008421600000000 ] - [ -0.0020592500000000, -0.0000516200000000, -0.0008413300000000 ]- atom: 17 displacement: [ 0.0012856143420605, 0.0000000000000000, -0.0099170154665347 ] forces: - [ 0.0028253000000000, -0.0005973000000000, -0.0005631000000000 ] - [ 0.0030900300000000, -0.0001839400000000, -0.0001660800000000 ] - [ 0.0029674900000000, 0.0001993700000000, -0.0001879900000000 ] - [ 0.0030611200000000, 0.0001278400000000, -0.0001445700000000 ] - [ 0.0034616000000000, 0.0027642500000000, -0.0006264900000000 ] - [ 0.0029199100000000, 0.0005301100000000, -0.0002828400000000 ] - [ 0.0030703900000000, -0.0001636300000000, 0.0001609800000000 ] - [ 0.0030288200000000, -0.0000827000000000, 0.0000979600000000 ] - [ -0.0041821000000000, -0.0008280600000000, -0.0001738000000000 ] - [ -0.0012503700000000, -0.0016733100000000, -0.0000175600000000 ] - [ -0.0030314200000000, 0.0000635300000000, 0.0000289900000000 ] - [ -0.0030797200000000, 0.0000826800000000, 0.0000262500000000 ] - [ -0.0026155600000000, 0.0001137700000000, -0.0009838900000000 ] - [ -0.0040301600000000, 0.0006904700000000, -0.0007826300000000 ] - [ -0.0030100600000000, 0.0000046100000000, -0.0000216100000000 ] - [ -0.0030558000000000, 0.0000044200000000, -0.0000086400000000 ] - [ 0.0014150600000000, -0.0022588800000000, 0.0178115500000000 ] - [ 0.0048835900000000, -0.0018060100000000, 0.0042505800000000 ] - [ 0.0047190900000000, -0.0013960600000000, 0.0034366600000000 ] - [ 0.0047317900000000, -0.0013642000000000, 0.0034256500000000 ] - [ 0.0050186400000000, -0.0013739300000000, 0.0014255500000000 ] - [ 0.0046166700000000, -0.0014269600000000, 0.0028503200000000 ] - [ 0.0047185100000000, -0.0013766700000000, 0.0032976800000000 ] - [ 0.0046984700000000, -0.0013683200000000, 0.0033083800000000 ] - [ -0.0045784200000000, -0.0014748500000000, -0.0032744100000000 ] - [ -0.0048847500000000, -0.0014454600000000, -0.0031988700000000 ] - [ -0.0045808200000000, -0.0005290200000000, -0.0032789300000000 ] - [ -0.0048351000000000, -0.0011232100000000, -0.0031930500000000 ] - [ -0.0047336700000000, -0.0012974100000000, -0.0035438100000000 ] - [ -0.0047049600000000, -0.0012847600000000, -0.0035915300000000 ] - [ -0.0048321800000000, -0.0017572700000000, -0.0035544600000000 ] - [ -0.0046967600000000, -0.0016243700000000, -0.0035885200000000 ] - [ -0.0007280800000000, -0.0005053500000000, -0.0044650400000000 ] - [ -0.0074113100000000, 0.0007354100000000, -0.0035740200000000 ] - [ -0.0047278400000000, 0.0014905700000000, -0.0033472000000000 ] - [ -0.0047431200000000, 0.0014453300000000, -0.0033289100000000 ] - [ -0.0055287000000000, 0.0018802800000000, -0.0045159200000000 ] - [ -0.0042244300000000, 0.0015695000000000, -0.0040909200000000 ] - [ -0.0047071000000000, 0.0013954300000000, -0.0034144200000000 ] - [ -0.0046983200000000, 0.0014107500000000, -0.0034192100000000 ] - [ 0.0042794600000000, 0.0017289100000000, 0.0048664100000000 ] - [ 0.0048276700000000, 0.0014437000000000, 0.0039412900000000 ] - [ 0.0047049700000000, 0.0010152800000000, 0.0037626900000000 ] - [ 0.0048666000000000, 0.0015671600000000, 0.0034788400000000 ] - [ 0.0048089200000000, 0.0013798200000000, 0.0026504700000000 ] - [ 0.0046294100000000, 0.0013877700000000, 0.0028572400000000 ] - [ 0.0047187100000000, 0.0013694300000000, 0.0032749400000000 ] - [ 0.0046833200000000, 0.0013975800000000, 0.0032741900000000 ] - [ -0.0017153700000000, -0.0017483000000000, -0.0002738200000000 ] - [ -0.0022057100000000, -0.0002032500000000, 0.0010981900000000 ] - [ -0.0019062300000000, -0.0000893500000000, 0.0018300100000000 ] - [ -0.0019778200000000, -0.0000086100000000, 0.0019539700000000 ] - [ -0.0018796200000000, 0.0001746100000000, 0.0027202900000000 ] - [ -0.0017938800000000, 0.0000313500000000, 0.0026076700000000 ] - [ -0.0019059800000000, -0.0000180900000000, 0.0023898300000000 ] - [ -0.0018868500000000, -0.0000369600000000, 0.0023559400000000 ] - [ 0.0012860100000000, -0.0008681000000000, -0.0024231100000000 ] - [ 0.0020928000000000, 0.0000748300000000, -0.0025885000000000 ] - [ 0.0019065900000000, 0.0000400500000000, -0.0022390600000000 ] - [ 0.0019830300000000, -0.0000143800000000, -0.0022543100000000 ] - [ 0.0030862300000000, 0.0007329800000000, -0.0011855000000000 ] - [ 0.0017215100000000, 0.0001349300000000, -0.0015904400000000 ] - [ 0.0019391400000000, -0.0000638200000000, -0.0020801300000000 ] - [ 0.0019443000000000, -0.0000580900000000, -0.0020842100000000 ] - [ -0.0014538500000000, 0.0089820000000000, 0.0014120000000000 ] - [ -0.0007817900000000, 0.0088099000000000, 0.0013054200000000 ] - [ -0.0003948400000000, 0.0097239900000000, 0.0013159100000000 ] - [ -0.0006160000000000, 0.0097823400000000, 0.0014730700000000 ] - [ -0.0003896300000000, 0.0097532200000000, 0.0017779300000000 ] - [ -0.0001215700000000, 0.0098811900000000, 0.0019146800000000 ] - [ -0.0004280500000000, 0.0095964700000000, 0.0020753600000000 ] - [ -0.0003021000000000, 0.0095183500000000, 0.0020118500000000 ] - [ 0.0003069800000000, 0.0084608300000000, -0.0034479400000000 ] - [ 0.0009030900000000, 0.0093495500000000, -0.0015725800000000 ] - [ 0.0004617400000000, 0.0096612600000000, -0.0017292800000000 ] - [ 0.0004290400000000, 0.0096280100000000, -0.0017369700000000 ] - [ 0.0011196000000000, 0.0120047300000000, -0.0033471900000000 ] - [ 0.0005606000000000, 0.0096156700000000, -0.0015438700000000 ] - [ 0.0004567200000000, 0.0095444600000000, -0.0017390600000000 ] - [ 0.0004376000000000, 0.0095743900000000, -0.0017450000000000 ] - [ 0.0008746900000000, -0.0114295200000000, -0.0016362400000000 ] - [ 0.0003197700000000, -0.0100530000000000, -0.0016463800000000 ] - [ 0.0004071500000000, -0.0096280000000000, -0.0017465400000000 ] - [ 0.0004493400000000, -0.0096952600000000, -0.0017598900000000 ] - [ 0.0004932200000000, -0.0079267500000000, -0.0018616000000000 ] - [ 0.0010147600000000, -0.0090320400000000, -0.0013600900000000 ] - [ 0.0005382800000000, -0.0098791200000000, -0.0017122600000000 ] - [ 0.0004323600000000, -0.0097682700000000, -0.0016656100000000 ] - [ -0.0017276400000000, -0.0099355900000000, -0.0004465000000000 ] - [ -0.0000062400000000, -0.0105536800000000, 0.0011699300000000 ] - [ -0.0005764200000000, -0.0096355300000000, 0.0016757500000000 ] - [ -0.0005274000000000, -0.0096023700000000, 0.0016649200000000 ] - [ -0.0003811400000000, -0.0094865200000000, 0.0023440200000000 ] - [ -0.0003408500000000, -0.0094248000000000, 0.0022213000000000 ] - [ -0.0003650200000000, -0.0097398300000000, 0.0017920600000000 ] - [ -0.0003106300000000, -0.0098094200000000, 0.0018168900000000 ] - [ 0.0039494900000000, 0.0023607100000000, 0.0025922300000000 ] - [ 0.0022996800000000, 0.0014586800000000, 0.0017022700000000 ] - [ 0.0023688500000000, -0.0000786400000000, 0.0009888000000000 ] - [ 0.0023110000000000, -0.0000803600000000, 0.0009563200000000 ] - [ 0.0018385700000000, -0.0002398600000000, 0.0008122500000000 ] - [ 0.0018302800000000, -0.0002569900000000, 0.0007715300000000 ] - [ 0.0019653100000000, 0.0001251000000000, 0.0008284500000000 ] - [ 0.0019545600000000, 0.0000992900000000, 0.0008435200000000 ] - [ -0.0003268000000000, 0.0050782700000000, -0.0027869000000000 ] - [ -0.0021861100000000, 0.0000792400000000, -0.0009071700000000 ] - [ -0.0020741600000000, -0.0000106200000000, -0.0008901600000000 ] - [ -0.0021252400000000, 0.0000466200000000, -0.0008828200000000 ] - [ -0.0041622600000000, -0.0039258900000000, -0.0016278200000000 ] - [ -0.0022486000000000, -0.0000129100000000, -0.0009284700000000 ] - [ -0.0022332800000000, 0.0000803600000000, -0.0009351300000000 ] - [ -0.0022059700000000, 0.0000542100000000, -0.0009360400000000 ]- atom: 49 displacement: [ 0.0099991665817060, 0.0000000000000000, 0.0001291033357172 ] forces: - [ 0.0023517100000000, 0.0000000000000000, -0.0016053100000000 ] - [ 0.0027338000000000, 0.0000000000000000, 0.0000430900000000 ] - [ 0.0030229400000000, 0.0000000000000000, -0.0000331900000000 ] - [ 0.0030253100000000, 0.0000000000000000, -0.0000148000000000 ] - [ 0.0035768000000000, 0.0000000000000000, 0.0017210500000000 ] - [ 0.0004868700000000, 0.0000000000000000, -0.0011307900000000 ] - [ 0.0030060100000000, 0.0000000000000000, 0.0000347300000000 ] - [ 0.0030613000000000, 0.0000000000000000, 0.0000553400000000 ] - [ -0.0030308000000000, -0.0007656800000000, -0.0001347200000000 ] - [ -0.0031576100000000, 0.0001742300000000, 0.0001082600000000 ] - [ -0.0030308000000000, 0.0007656800000000, -0.0001347200000000 ] - [ -0.0031576100000000, -0.0001742300000000, 0.0001082600000000 ] - [ -0.0030359200000000, -0.0000705100000000, 0.0000666500000000 ] - [ -0.0031098100000000, 0.0000948300000000, 0.0000220400000000 ] - [ -0.0030359200000000, 0.0000705100000000, 0.0000666500000000 ] - [ -0.0031098100000000, -0.0000948300000000, 0.0000220400000000 ] - [ 0.0066526700000000, -0.0009366500000000, 0.0034324700000000 ] - [ 0.0034379100000000, -0.0014383900000000, 0.0034881600000000 ] - [ 0.0048536000000000, -0.0014301100000000, 0.0033600900000000 ] - [ 0.0046682600000000, -0.0013559600000000, 0.0034058300000000 ] - [ 0.0048599800000000, -0.0012546400000000, 0.0033220100000000 ] - [ 0.0045670600000000, -0.0013473000000000, 0.0032001900000000 ] - [ 0.0047013200000000, -0.0014035100000000, 0.0033323000000000 ] - [ 0.0047343400000000, -0.0014013500000000, 0.0033179800000000 ] - [ -0.0032606200000000, -0.0017565200000000, -0.0025337200000000 ] - [ -0.0053472300000000, -0.0021860500000000, -0.0036042100000000 ] - [ -0.0047099000000000, -0.0014566900000000, -0.0033359000000000 ] - [ -0.0047218400000000, -0.0013882900000000, -0.0034145500000000 ] - [ -0.0039468000000000, -0.0012308300000000, -0.0044468700000000 ] - [ -0.0051807700000000, -0.0016878800000000, -0.0032169000000000 ] - [ -0.0046735800000000, -0.0014300700000000, -0.0033655900000000 ] - [ -0.0047612400000000, -0.0014427000000000, -0.0033823300000000 ] - [ -0.0032606200000000, 0.0017565200000000, -0.0025337200000000 ] - [ -0.0053472300000000, 0.0021860500000000, -0.0036042100000000 ] - [ -0.0047099000000000, 0.0014566900000000, -0.0033359000000000 ] - [ -0.0047218400000000, 0.0013882900000000, -0.0034145500000000 ] - [ -0.0039468000000000, 0.0012308300000000, -0.0044468700000000 ] - [ -0.0051807700000000, 0.0016878800000000, -0.0032169000000000 ] - [ -0.0046735800000000, 0.0014300700000000, -0.0033655900000000 ] - [ -0.0047612400000000, 0.0014427000000000, -0.0033823300000000 ] - [ 0.0048536000000000, 0.0014301100000000, 0.0033600900000000 ] - [ 0.0046682600000000, 0.0013559600000000, 0.0034058300000000 ] - [ 0.0066526700000000, 0.0009366500000000, 0.0034324700000000 ] - [ 0.0034379100000000, 0.0014383900000000, 0.0034881600000000 ] - [ 0.0047013200000000, 0.0014035100000000, 0.0033323000000000 ] - [ 0.0047343400000000, 0.0014013500000000, 0.0033179800000000 ] - [ 0.0048599800000000, 0.0012546400000000, 0.0033220100000000 ] - [ 0.0045670600000000, 0.0013473000000000, 0.0032001900000000 ] - [ -0.1138014200000000, 0.0000000000000000, -0.0822585900000000 ] - [ -0.0007239400000000, 0.0000000000000000, 0.0024949000000000 ] - [ -0.0022343400000000, 0.0000000000000000, 0.0022223000000000 ] - [ -0.0019397900000000, 0.0000000000000000, 0.0021804100000000 ] - [ -0.0034605500000000, 0.0000000000000000, 0.0020284900000000 ] - [ -0.0016481100000000, 0.0000000000000000, 0.0023286600000000 ] - [ -0.0019570000000000, 0.0000000000000000, 0.0021898900000000 ] - [ -0.0019334900000000, 0.0000000000000000, 0.0021877600000000 ] - [ 0.0013454600000000, 0.0004009000000000, -0.0018115600000000 ] - [ 0.0023782600000000, -0.0002319200000000, -0.0023290000000000 ] - [ 0.0013454600000000, -0.0004009000000000, -0.0018115600000000 ] - [ 0.0023782600000000, 0.0002319200000000, -0.0023290000000000 ] - [ 0.0018615700000000, 0.0001975500000000, -0.0021601100000000 ] - [ 0.0022192000000000, 0.0000152800000000, -0.0020164000000000 ] - [ 0.0018615700000000, -0.0001975500000000, -0.0021601100000000 ] - [ 0.0022192000000000, -0.0000152800000000, -0.0020164000000000 ] - [ 0.0093257000000000, -0.0013411800000000, 0.0139665800000000 ] - [ 0.0016752000000000, 0.0102066900000000, 0.0014425000000000 ] - [ -0.0005919400000000, 0.0097107900000000, 0.0016328400000000 ] - [ -0.0003765400000000, 0.0096804900000000, 0.0017276600000000 ] - [ -0.0008202400000000, 0.0101897800000000, 0.0016869600000000 ] - [ -0.0000457400000000, 0.0098230100000000, 0.0019925100000000 ] - [ -0.0004165300000000, 0.0096735600000000, 0.0017457800000000 ] - [ -0.0004453200000000, 0.0096760500000000, 0.0017448000000000 ] - [ 0.0001139500000000, 0.0094422300000000, -0.0017878000000000 ] - [ 0.0015590900000000, 0.0097859300000000, -0.0015528200000000 ] - [ 0.0003891400000000, 0.0097252900000000, -0.0018387300000000 ] - [ 0.0003934100000000, 0.0096823300000000, -0.0016487900000000 ] - [ 0.0000813200000000, 0.0096761500000000, -0.0021511600000000 ] - [ 0.0008122300000000, 0.0103656900000000, -0.0015200200000000 ] - [ 0.0003772900000000, 0.0097745300000000, -0.0017919700000000 ] - [ 0.0006055700000000, 0.0094600100000000, -0.0016262700000000 ] - [ 0.0003891400000000, -0.0097252900000000, -0.0018387300000000 ] - [ 0.0003934100000000, -0.0096823300000000, -0.0016487900000000 ] - [ 0.0001139500000000, -0.0094422300000000, -0.0017878000000000 ] - [ 0.0015590900000000, -0.0097859300000000, -0.0015528200000000 ] - [ 0.0003772900000000, -0.0097745300000000, -0.0017919700000000 ] - [ 0.0006055700000000, -0.0094600100000000, -0.0016262700000000 ] - [ 0.0000813200000000, -0.0096761500000000, -0.0021511600000000 ] - [ 0.0008122300000000, -0.0103656900000000, -0.0015200200000000 ] - [ 0.0093257000000000, 0.0013411800000000, 0.0139665800000000 ] - [ 0.0016752000000000, -0.0102066900000000, 0.0014425000000000 ] - [ -0.0005919400000000, -0.0097107900000000, 0.0016328400000000 ] - [ -0.0003765400000000, -0.0096804900000000, 0.0017276600000000 ] - [ -0.0008202400000000, -0.0101897800000000, 0.0016869600000000 ] - [ -0.0000457400000000, -0.0098230100000000, 0.0019925100000000 ] - [ -0.0004165300000000, -0.0096735600000000, 0.0017457800000000 ] - [ -0.0004453200000000, -0.0096760500000000, 0.0017448000000000 ] - [ 0.0880604400000000, 0.0000000000000000, 0.0619138100000000 ] - [ 0.0011035800000000, 0.0000000000000000, -0.0001144300000000 ] - [ 0.0022815600000000, 0.0000000000000000, 0.0010063300000000 ] - [ 0.0021306500000000, 0.0000000000000000, 0.0008683400000000 ] - [ 0.0033997400000000, 0.0000000000000000, 0.0013436400000000 ] - [ 0.0017928200000000, 0.0000000000000000, 0.0007168900000000 ] - [ 0.0021269500000000, 0.0000000000000000, 0.0008896500000000 ] - [ 0.0021220800000000, 0.0000000000000000, 0.0008782400000000 ] - [ -0.0020130700000000, 0.0002953800000000, -0.0006174200000000 ] - [ -0.0020647600000000, -0.0002801000000000, -0.0011517300000000 ] - [ -0.0020130700000000, -0.0002953800000000, -0.0006174200000000 ] - [ -0.0020647600000000, 0.0002801000000000, -0.0011517300000000 ] - [ -0.0020067800000000, 0.0001054300000000, -0.0006787000000000 ] - [ -0.0021874700000000, -0.0003736900000000, -0.0008515200000000 ] - [ -0.0020067800000000, -0.0001054300000000, -0.0006787000000000 ] - [ -0.0021874700000000, 0.0003736900000000, -0.0008515200000000 ]- atom: 49 displacement: [ -0.0099991665817060, 0.0000000000000000, -0.0001291033357172 ] forces: - [ 0.0037053900000000, 0.0000000000000000, 0.0016037000000000 ] - [ 0.0033280600000000, 0.0000000000000000, -0.0000597900000000 ] - [ 0.0030387800000000, 0.0000000000000000, 0.0000143300000000 ] - [ 0.0030368400000000, 0.0000000000000000, -0.0000036700000000 ] - [ 0.0024799400000000, 0.0000000000000000, -0.0017358800000000 ] - [ 0.0055718800000000, 0.0000000000000000, 0.0011135700000000 ] - [ 0.0030554800000000, 0.0000000000000000, -0.0000529500000000 ] - [ 0.0030013200000000, 0.0000000000000000, -0.0000736800000000 ] - [ -0.0030301500000000, 0.0007627300000000, 0.0001551100000000 ] - [ -0.0029065900000000, -0.0001737700000000, -0.0000881200000000 ] - [ -0.0030301500000000, -0.0007627300000000, 0.0001551100000000 ] - [ -0.0029065900000000, 0.0001737700000000, -0.0000881200000000 ] - [ -0.0030240900000000, 0.0000675500000000, -0.0000469700000000 ] - [ -0.0029538100000000, -0.0000955800000000, -0.0000036500000000 ] - [ -0.0030240900000000, -0.0000675500000000, -0.0000469700000000 ] - [ -0.0029538100000000, 0.0000955800000000, -0.0000036500000000 ] - [ 0.0027767300000000, -0.0018790000000000, 0.0032996800000000 ] - [ 0.0059910900000000, -0.0013574800000000, 0.0032495700000000 ] - [ 0.0045741900000000, -0.0013655500000000, 0.0033783600000000 ] - [ 0.0047598500000000, -0.0014378100000000, 0.0033316400000000 ] - [ 0.0045687300000000, -0.0015417300000000, 0.0034160800000000 ] - [ 0.0048592700000000, -0.0014470600000000, 0.0035385300000000 ] - [ 0.0047267700000000, -0.0013903600000000, 0.0034060400000000 ] - [ 0.0046930800000000, -0.0013928400000000, 0.0034203200000000 ] - [ -0.0061258300000000, -0.0010844300000000, -0.0042331900000000 ] - [ -0.0040734500000000, -0.0005983600000000, -0.0031364100000000 ] - [ -0.0047167200000000, -0.0013376800000000, -0.0034027800000000 ] - [ -0.0047059100000000, -0.0014063500000000, -0.0033234400000000 ] - [ -0.0054796500000000, -0.0015617100000000, -0.0022964300000000 ] - [ -0.0042443100000000, -0.0011064300000000, -0.0035214900000000 ] - [ -0.0047536600000000, -0.0013643600000000, -0.0033717500000000 ] - [ -0.0046658500000000, -0.0013516800000000, -0.0033553500000000 ] - [ -0.0061258300000000, 0.0010844300000000, -0.0042331900000000 ] - [ -0.0040734500000000, 0.0005983600000000, -0.0031364100000000 ] - [ -0.0047167200000000, 0.0013376800000000, -0.0034027800000000 ] - [ -0.0047059100000000, 0.0014063500000000, -0.0033234400000000 ] - [ -0.0054796500000000, 0.0015617100000000, -0.0022964300000000 ] - [ -0.0042443100000000, 0.0011064300000000, -0.0035214900000000 ] - [ -0.0047536600000000, 0.0013643600000000, -0.0033717500000000 ] - [ -0.0046658500000000, 0.0013516800000000, -0.0033553500000000 ] - [ 0.0045741900000000, 0.0013655500000000, 0.0033783600000000 ] - [ 0.0047598500000000, 0.0014378100000000, 0.0033316400000000 ] - [ 0.0027767300000000, 0.0018790000000000, 0.0032996800000000 ] - [ 0.0059910900000000, 0.0013574800000000, 0.0032495700000000 ] - [ 0.0047267700000000, 0.0013903600000000, 0.0034060400000000 ] - [ 0.0046930800000000, 0.0013928400000000, 0.0034203200000000 ] - [ 0.0045687300000000, 0.0015417300000000, 0.0034160800000000 ] - [ 0.0048592700000000, 0.0014470600000000, 0.0035385300000000 ] - [ 0.1066419800000000, 0.0000000000000000, 0.0828201700000000 ] - [ -0.0031517800000000, 0.0000000000000000, 0.0018340800000000 ] - [ -0.0016416900000000, 0.0000000000000000, 0.0021121800000000 ] - [ -0.0019359400000000, 0.0000000000000000, 0.0021530000000000 ] - [ -0.0004126900000000, 0.0000000000000000, 0.0023039700000000 ] - [ -0.0022283400000000, 0.0000000000000000, 0.0020012500000000 ] - [ -0.0019189600000000, 0.0000000000000000, 0.0021428100000000 ] - [ -0.0019422900000000, 0.0000000000000000, 0.0021448500000000 ] - [ 0.0025273200000000, -0.0004019500000000, -0.0025169900000000 ] - [ 0.0015012500000000, 0.0002386100000000, -0.0019977100000000 ] - [ 0.0025273200000000, 0.0004019500000000, -0.0025169900000000 ] - [ 0.0015012500000000, -0.0002386100000000, -0.0019977100000000 ] - [ 0.0020144300000000, -0.0001970600000000, -0.0021747800000000 ] - [ 0.0016580700000000, -0.0000150900000000, -0.0023174200000000 ] - [ 0.0020144300000000, 0.0001970600000000, -0.0021747800000000 ] - [ 0.0016580700000000, 0.0000150900000000, -0.0023174200000000 ] - [ -0.0101957400000000, 0.0206058000000000, -0.0103780700000000 ] - [ -0.0025693500000000, 0.0091282000000000, 0.0020428000000000 ] - [ -0.0002775900000000, 0.0096281100000000, 0.0018365500000000 ] - [ -0.0004904400000000, 0.0096586300000000, 0.0017433300000000 ] - [ -0.0000474400000000, 0.0091491300000000, 0.0017855000000000 ] - [ -0.0008170600000000, 0.0095220000000000, 0.0014798100000000 ] - [ -0.0004512700000000, 0.0096657900000000, 0.0017246300000000 ] - [ -0.0004218600000000, 0.0096633200000000, 0.0017257300000000 ] - [ 0.0007590700000000, 0.0098975700000000, -0.0016793800000000 ] - [ -0.0007015300000000, 0.0095641700000000, -0.0019222800000000 ] - [ 0.0004784200000000, 0.0096132600000000, -0.0016304900000000 ] - [ 0.0004757300000000, 0.0096545600000000, -0.0018212100000000 ] - [ 0.0007858800000000, 0.0096647400000000, -0.0013256700000000 ] - [ 0.0000556800000000, 0.0089775000000000, -0.0019488900000000 ] - [ 0.0004904100000000, 0.0095642900000000, -0.0016789400000000 ] - [ 0.0002611100000000, 0.0098797900000000, -0.0018453400000000 ] - [ 0.0004784200000000, -0.0096132600000000, -0.0016304900000000 ] - [ 0.0004757300000000, -0.0096545600000000, -0.0018212100000000 ] - [ 0.0007590700000000, -0.0098975700000000, -0.0016793800000000 ] - [ -0.0007015300000000, -0.0095641700000000, -0.0019222800000000 ] - [ 0.0004904100000000, -0.0095642900000000, -0.0016789400000000 ] - [ 0.0002611100000000, -0.0098797900000000, -0.0018453400000000 ] - [ 0.0007858800000000, -0.0096647400000000, -0.0013256700000000 ] - [ 0.0000556800000000, -0.0089775000000000, -0.0019488900000000 ] - [ -0.0101957400000000, -0.0206058000000000, -0.0103780700000000 ] - [ -0.0025693500000000, -0.0091282000000000, 0.0020428000000000 ] - [ -0.0002775900000000, -0.0096281100000000, 0.0018365500000000 ] - [ -0.0004904400000000, -0.0096586300000000, 0.0017433300000000 ] - [ -0.0000474400000000, -0.0091491300000000, 0.0017855000000000 ] - [ -0.0008170600000000, -0.0095220000000000, 0.0014798100000000 ] - [ -0.0004512700000000, -0.0096657900000000, 0.0017246300000000 ] - [ -0.0004218600000000, -0.0096633200000000, 0.0017257300000000 ] - [ -0.0805577100000000, 0.0000000000000000, -0.0565791100000000 ] - [ 0.0031582000000000, 0.0000000000000000, 0.0018983500000000 ] - [ 0.0019822600000000, 0.0000000000000000, 0.0007709100000000 ] - [ 0.0021331900000000, 0.0000000000000000, 0.0009077000000000 ] - [ 0.0008612300000000, 0.0000000000000000, 0.0004316100000000 ] - [ 0.0024734000000000, 0.0000000000000000, 0.0010593800000000 ] - [ 0.0021374500000000, 0.0000000000000000, 0.0008872500000000 ] - [ 0.0021417700000000, 0.0000000000000000, 0.0008986600000000 ] - [ -0.0022503700000000, -0.0002963200000000, -0.0011620500000000 ] - [ -0.0022019600000000, 0.0002717900000000, -0.0006288200000000 ] - [ -0.0022503700000000, 0.0002963200000000, -0.0011620500000000 ] - [ -0.0022019600000000, -0.0002717900000000, -0.0006288200000000 ] - [ -0.0022554300000000, -0.0001041000000000, -0.0010977900000000 ] - [ -0.0020758900000000, 0.0003728200000000, -0.0009245900000000 ] - [ -0.0022554300000000, 0.0001041000000000, -0.0010977900000000 ] - [ -0.0020758900000000, -0.0003728200000000, -0.0009245900000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0030346600000000, 0.0002373500000000, 0.0000035800000000 ] - [ 0.0030315800000000, 0.0005540900000000, -0.0000093600000000 ] - [ 0.0030304600000000, -0.0003536300000000, -0.0000091000000000 ] - [ 0.0030310100000000, -0.0003036200000000, -0.0000094300000000 ] - [ 0.0030252800000000, 0.0010984700000000, -0.0000104500000000 ] - [ 0.0030420200000000, 0.0026158000000000, -0.0000012400000000 ] - [ 0.0030309900000000, -0.0004017500000000, -0.0000101000000000 ] - [ 0.0030304900000000, -0.0003686800000000, -0.0000097400000000 ] - [ -0.0033725000000000, -0.0006439900000000, -0.0004368900000000 ] - [ -0.0024520200000000, -0.0004347200000000, -0.0004696800000000 ] - [ -0.0026930500000000, -0.0006542400000000, 0.0004556000000000 ] - [ -0.0036016100000000, -0.0004337700000000, 0.0004789600000000 ] - [ -0.0031557400000000, -0.0001434800000000, 0.0003047900000000 ] - [ -0.0028281400000000, -0.0001223800000000, 0.0002744100000000 ] - [ -0.0029051000000000, -0.0001446700000000, -0.0002860000000000 ] - [ -0.0032355200000000, -0.0001232100000000, -0.0002565500000000 ] - [ 0.0038101600000000, 0.0061133200000000, 0.0050478900000000 ] - [ 0.0039060900000000, -0.0012238000000000, 0.0034682200000000 ] - [ 0.0049046600000000, -0.0025060000000000, 0.0034847900000000 ] - [ 0.0047505400000000, -0.0017291600000000, 0.0033822300000000 ] - [ 0.0047763100000000, -0.0010343900000000, 0.0032023400000000 ] - [ 0.0046109700000000, -0.0011638600000000, 0.0033259800000000 ] - [ 0.0047242000000000, -0.0016733900000000, 0.0033874100000000 ] - [ 0.0047234500000000, -0.0016481300000000, 0.0034067500000000 ] - [ -0.0046134800000000, -0.0012269000000000, -0.0042558900000000 ] - [ -0.0043196700000000, -0.0005785400000000, -0.0032434000000000 ] - [ -0.0047851100000000, -0.0019389400000000, -0.0033355900000000 ] - [ -0.0046317500000000, -0.0017249900000000, -0.0033708300000000 ] - [ -0.0048042300000000, -0.0011990800000000, -0.0026340100000000 ] - [ -0.0048595600000000, -0.0010384600000000, -0.0032509500000000 ] - [ -0.0047229500000000, -0.0017189000000000, -0.0034333000000000 ] - [ -0.0047182500000000, -0.0016618400000000, -0.0034271400000000 ] - [ -0.0047790400000000, 0.0015904200000000, -0.0025150400000000 ] - [ -0.0051111500000000, 0.0022138300000000, -0.0034988700000000 ] - [ -0.0046430300000000, 0.0008536700000000, -0.0034011500000000 ] - [ -0.0047949900000000, 0.0010678400000000, -0.0033656100000000 ] - [ -0.0046252700000000, 0.0015984700000000, -0.0040940600000000 ] - [ -0.0045692400000000, 0.0017566200000000, -0.0034858000000000 ] - [ -0.0047041700000000, 0.0010744500000000, -0.0033055000000000 ] - [ -0.0047093300000000, 0.0011318700000000, -0.0033117200000000 ] - [ 0.0045188500000000, 0.0002741200000000, 0.0032536600000000 ] - [ 0.0046779600000000, 0.0010661800000000, 0.0033562200000000 ] - [ 0.0055529900000000, 0.0084680000000000, 0.0018163100000000 ] - [ 0.0055293800000000, 0.0015679600000000, 0.0032664600000000 ] - [ 0.0047032600000000, 0.0011209700000000, 0.0033498300000000 ] - [ 0.0047037800000000, 0.0011461600000000, 0.0033306300000000 ] - [ 0.0046510600000000, 0.0017603900000000, 0.0035335100000000 ] - [ 0.0048175700000000, 0.0016299000000000, 0.0034120400000000 ] - [ -0.0017521200000000, -0.0431587000000000, 0.0021828900000000 ] - [ -0.0019402200000000, -0.0004476600000000, 0.0021661600000000 ] - [ -0.0019369000000000, 0.0021725100000000, 0.0021634800000000 ] - [ -0.0019382500000000, 0.0004732700000000, 0.0021663000000000 ] - [ -0.0019331100000000, -0.0007475000000000, 0.0021562700000000 ] - [ -0.0019380000000000, -0.0003908100000000, 0.0021659800000000 ] - [ -0.0019375600000000, 0.0003937900000000, 0.0021668400000000 ] - [ -0.0019378700000000, 0.0003810400000000, 0.0021670400000000 ] - [ 0.0023531900000000, 0.0008010900000000, -0.0031018200000000 ] - [ 0.0017083100000000, -0.0000918500000000, -0.0026539100000000 ] - [ 0.0015261500000000, 0.0008135800000000, -0.0012372500000000 ] - [ 0.0021662600000000, -0.0000902000000000, -0.0016784000000000 ] - [ 0.0021320800000000, 0.0004198600000000, -0.0018471700000000 ] - [ 0.0019479100000000, 0.0001887500000000, -0.0019194800000000 ] - [ 0.0017456300000000, 0.0004218500000000, -0.0024828600000000 ] - [ 0.0019239400000000, 0.0001916600000000, -0.0024122800000000 ] - [ -0.0138551300000000, 0.0126022800000000, -0.0085453600000000 ] - [ -0.0000249000000000, 0.0085048300000000, 0.0014199500000000 ] - [ -0.0002069900000000, 0.0105026300000000, 0.0017048600000000 ] - [ -0.0005507200000000, 0.0102792700000000, 0.0016966200000000 ] - [ -0.0003452100000000, 0.0087376900000000, 0.0019454500000000 ] - [ -0.0004535300000000, 0.0092074600000000, 0.0017414800000000 ] - [ -0.0004322600000000, 0.0100548100000000, 0.0016990700000000 ] - [ -0.0004542400000000, 0.0101319100000000, 0.0016952100000000 ] - [ 0.0003346100000000, 0.0104423900000000, -0.0024710200000000 ] - [ 0.0012046600000000, 0.0099420600000000, -0.0018163200000000 ] - [ 0.0006143400000000, 0.0101663900000000, -0.0015409700000000 ] - [ 0.0006270100000000, 0.0100204000000000, -0.0016232000000000 ] - [ 0.0001810700000000, 0.0096119800000000, 0.0000270200000000 ] - [ 0.0006320400000000, 0.0099411500000000, -0.0014684400000000 ] - [ 0.0004808200000000, 0.0099660100000000, -0.0016501700000000 ] - [ 0.0001808500000000, 0.0100547100000000, -0.0019478300000000 ] - [ 0.0002558400000000, -0.0091790400000000, -0.0019296300000000 ] - [ 0.0002409200000000, -0.0093209600000000, -0.0018481900000000 ] - [ 0.0005280300000000, -0.0088979800000000, -0.0010061600000000 ] - [ -0.0003387500000000, -0.0093953000000000, -0.0016522600000000 ] - [ 0.0003872200000000, -0.0093772100000000, -0.0018204200000000 ] - [ 0.0006875800000000, -0.0092859900000000, -0.0015210100000000 ] - [ 0.0006867800000000, -0.0097185400000000, -0.0034848600000000 ] - [ 0.0002374900000000, -0.0093901600000000, -0.0020022800000000 ] - [ 0.0130144100000000, -0.0068214100000000, 0.0120429700000000 ] - [ -0.0008380000000000, -0.0108372900000000, 0.0020508200000000 ] - [ -0.0006553300000000, -0.0088390600000000, 0.0017684700000000 ] - [ -0.0003186300000000, -0.0090611500000000, 0.0017731300000000 ] - [ -0.0005222300000000, -0.0106007100000000, 0.0015250100000000 ] - [ -0.0004174600000000, -0.0101311000000000, 0.0017313400000000 ] - [ -0.0004352200000000, -0.0092847000000000, 0.0017724800000000 ] - [ -0.0004126800000000, -0.0092077800000000, 0.0017755400000000 ] - [ 0.0019292600000000, 0.0184733300000000, 0.0007362300000000 ] - [ 0.0021321300000000, 0.0009978000000000, 0.0008903900000000 ] - [ 0.0021318600000000, -0.0006309800000000, 0.0008880900000000 ] - [ 0.0021320600000000, -0.0005958600000000, 0.0008892400000000 ] - [ 0.0021297300000000, 0.0012156100000000, 0.0008864100000000 ] - [ 0.0021318600000000, 0.0003705500000000, 0.0008889900000000 ] - [ 0.0021313400000000, -0.0003690600000000, 0.0008882000000000 ] - [ 0.0021315900000000, -0.0004253000000000, 0.0008882200000000 ] - [ -0.0019339200000000, -0.0003800900000000, -0.0005810500000000 ] - [ -0.0017390400000000, -0.0001669100000000, -0.0007824300000000 ] - [ -0.0023312900000000, -0.0003842400000000, -0.0011910800000000 ] - [ -0.0025242000000000, -0.0001685900000000, -0.0009932400000000 ] - [ -0.0023854800000000, -0.0009604900000000, -0.0009969600000000 ] - [ -0.0019689000000000, -0.0004523900000000, -0.0007546600000000 ] - [ -0.0018784800000000, -0.0009585100000000, -0.0007824600000000 ] - [ -0.0022932100000000, -0.0004585000000000, -0.0010211300000000 ]- atom: 49 displacement: [ -0.0012856143420605, 0.0000000000000000, 0.0099170154665347 ] forces: - [ 0.0020978000000000, 0.0000000000000000, 0.0000301700000000 ] - [ 0.0031292400000000, 0.0000000000000000, -0.0003559300000000 ] - [ 0.0029950800000000, 0.0000000000000000, -0.0000860800000000 ] - [ 0.0030315200000000, 0.0000000000000000, -0.0000711500000000 ] - [ 0.0012384600000000, 0.0000000000000000, 0.0049786900000000 ] - [ 0.0018555400000000, 0.0000000000000000, -0.0009080600000000 ] - [ 0.0030657100000000, 0.0000000000000000, 0.0000172100000000 ] - [ 0.0030277200000000, 0.0000000000000000, 0.0000101000000000 ] - [ -0.0030302700000000, -0.0005514000000000, -0.0001251700000000 ] - [ -0.0029022600000000, -0.0002458300000000, -0.0001012100000000 ] - [ -0.0030302700000000, 0.0005514000000000, -0.0001251700000000 ] - [ -0.0029022600000000, 0.0002458300000000, -0.0001012100000000 ] - [ -0.0030814900000000, 0.0003224100000000, -0.0002447700000000 ] - [ -0.0031837000000000, 0.0002453800000000, -0.0001774700000000 ] - [ -0.0030814900000000, -0.0003224100000000, -0.0002447700000000 ] - [ -0.0031837000000000, -0.0002453800000000, -0.0001774700000000 ] - [ 0.0041030300000000, 0.0016089400000000, 0.0057474800000000 ] - [ 0.0043583200000000, -0.0016446000000000, 0.0043492800000000 ] - [ 0.0045529500000000, -0.0013210700000000, 0.0036867300000000 ] - [ 0.0046741900000000, -0.0013979400000000, 0.0035701400000000 ] - [ 0.0047892300000000, -0.0012547700000000, 0.0028346800000000 ] - [ 0.0045565400000000, -0.0013266000000000, 0.0029292000000000 ] - [ 0.0047222100000000, -0.0013977000000000, 0.0031519200000000 ] - [ 0.0047110800000000, -0.0014138800000000, 0.0031869200000000 ] - [ -0.0040893100000000, -0.0028753400000000, -0.0031439400000000 ] - [ -0.0054225200000000, -0.0018579600000000, -0.0030220100000000 ] - [ -0.0046522100000000, -0.0012568000000000, -0.0032944700000000 ] - [ -0.0047172400000000, -0.0012994700000000, -0.0032764000000000 ] - [ -0.0049485800000000, -0.0012087800000000, -0.0042256300000000 ] - [ -0.0045126800000000, -0.0011889300000000, -0.0039440300000000 ] - [ -0.0047326000000000, -0.0014879900000000, -0.0034567300000000 ] - [ -0.0047174100000000, -0.0014732200000000, -0.0034500100000000 ] - [ -0.0040893100000000, 0.0028753400000000, -0.0031439400000000 ] - [ -0.0054225200000000, 0.0018579600000000, -0.0030220100000000 ] - [ -0.0046522100000000, 0.0012568000000000, -0.0032944700000000 ] - [ -0.0047172400000000, 0.0012994700000000, -0.0032764000000000 ] - [ -0.0049485800000000, 0.0012087800000000, -0.0042256300000000 ] - [ -0.0045126800000000, 0.0011889300000000, -0.0039440300000000 ] - [ -0.0047326000000000, 0.0014879900000000, -0.0034567300000000 ] - [ -0.0047174100000000, 0.0014732200000000, -0.0034500100000000 ] - [ 0.0045529500000000, 0.0013210700000000, 0.0036867300000000 ] - [ 0.0046741900000000, 0.0013979400000000, 0.0035701400000000 ] - [ 0.0041030300000000, -0.0016089400000000, 0.0057474800000000 ] - [ 0.0043583200000000, 0.0016446000000000, 0.0043492800000000 ] - [ 0.0047222100000000, 0.0013977000000000, 0.0031519200000000 ] - [ 0.0047110800000000, 0.0014138800000000, 0.0031869200000000 ] - [ 0.0047892300000000, 0.0012547700000000, 0.0028346800000000 ] - [ 0.0045565400000000, 0.0013266000000000, 0.0029292000000000 ] - [ -0.0696732700000000, 0.0000000000000000, -0.0727071100000000 ] - [ -0.0017549200000000, 0.0000000000000000, 0.0012942500000000 ] - [ -0.0018407300000000, 0.0000000000000000, 0.0017404700000000 ] - [ -0.0019220900000000, 0.0000000000000000, 0.0020119300000000 ] - [ -0.0018894000000000, 0.0000000000000000, 0.0036075900000000 ] - [ -0.0018233500000000, 0.0000000000000000, 0.0028789000000000 ] - [ -0.0019138600000000, 0.0000000000000000, 0.0022867900000000 ] - [ -0.0019189900000000, 0.0000000000000000, 0.0022880800000000 ] - [ 0.0023708100000000, -0.0009744100000000, -0.0028734600000000 ] - [ 0.0017295600000000, -0.0004514600000000, -0.0028935600000000 ] - [ 0.0023708100000000, 0.0009744100000000, -0.0028734600000000 ] - [ 0.0017295600000000, 0.0004514600000000, -0.0028935600000000 ] - [ 0.0019508400000000, 0.0002893900000000, -0.0019298000000000 ] - [ 0.0020459000000000, 0.0002433200000000, -0.0018095000000000 ] - [ 0.0019508400000000, -0.0002893900000000, -0.0019298000000000 ] - [ 0.0020459000000000, -0.0002433200000000, -0.0018095000000000 ] - [ 0.0107061800000000, 0.0031650000000000, 0.0049004000000000 ] - [ -0.0010576500000000, 0.0091497400000000, 0.0011169100000000 ] - [ -0.0003685800000000, 0.0096405900000000, 0.0017099000000000 ] - [ -0.0004831400000000, 0.0096692500000000, 0.0016634100000000 ] - [ -0.0002269300000000, 0.0093984700000000, 0.0025990700000000 ] - [ 0.0006976800000000, 0.0103970200000000, 0.0024129500000000 ] - [ -0.0003909700000000, 0.0096746200000000, 0.0018417200000000 ] - [ -0.0003685100000000, 0.0096554000000000, 0.0018425700000000 ] - [ 0.0003975500000000, 0.0085334100000000, -0.0015524000000000 ] - [ 0.0001808800000000, 0.0084484500000000, -0.0017363400000000 ] - [ 0.0005088500000000, 0.0102576700000000, -0.0017633900000000 ] - [ 0.0003555100000000, 0.0099408800000000, -0.0017800300000000 ] - [ 0.0007096200000000, 0.0097798800000000, -0.0013502100000000 ] - [ 0.0003797700000000, 0.0102282500000000, -0.0015809900000000 ] - [ 0.0004812300000000, 0.0094025200000000, -0.0017157100000000 ] - [ 0.0005464200000000, 0.0093974500000000, -0.0016903800000000 ] - [ 0.0005088500000000, -0.0102576700000000, -0.0017633900000000 ] - [ 0.0003555100000000, -0.0099408800000000, -0.0017800300000000 ] - [ 0.0003975500000000, -0.0085334100000000, -0.0015524000000000 ] - [ 0.0001808800000000, -0.0084484500000000, -0.0017363400000000 ] - [ 0.0004812300000000, -0.0094025200000000, -0.0017157100000000 ] - [ 0.0005464200000000, -0.0093974500000000, -0.0016903800000000 ] - [ 0.0007096200000000, -0.0097798800000000, -0.0013502100000000 ] - [ 0.0003797700000000, -0.0102282500000000, -0.0015809900000000 ] - [ 0.0107061800000000, -0.0031650000000000, 0.0049004000000000 ] - [ -0.0010576500000000, -0.0091497400000000, 0.0011169100000000 ] - [ -0.0003685800000000, -0.0096405900000000, 0.0017099000000000 ] - [ -0.0004831400000000, -0.0096692500000000, 0.0016634100000000 ] - [ -0.0002269300000000, -0.0093984700000000, 0.0025990700000000 ] - [ 0.0006976800000000, -0.0103970200000000, 0.0024129500000000 ] - [ -0.0003909700000000, -0.0096746200000000, 0.0018417200000000 ] - [ -0.0003685100000000, -0.0096554000000000, 0.0018425700000000 ] - [ 0.0521068000000000, 0.0000000000000000, 0.0587139100000000 ] - [ 0.0021426800000000, 0.0000000000000000, 0.0013182100000000 ] - [ 0.0021709800000000, 0.0000000000000000, 0.0008740800000000 ] - [ 0.0021832500000000, 0.0000000000000000, 0.0009297200000000 ] - [ 0.0013884900000000, 0.0000000000000000, 0.0014826500000000 ] - [ 0.0015705800000000, 0.0000000000000000, 0.0005674800000000 ] - [ 0.0020269400000000, 0.0000000000000000, 0.0008477400000000 ] - [ 0.0020291000000000, 0.0000000000000000, 0.0008578400000000 ] - [ -0.0018052300000000, 0.0004667600000000, -0.0004623900000000 ] - [ -0.0019107400000000, 0.0008284800000000, -0.0003028400000000 ] - [ -0.0018052300000000, -0.0004667600000000, -0.0004623900000000 ] - [ -0.0019107400000000, -0.0008284800000000, -0.0003028400000000 ] - [ -0.0023408100000000, -0.0001678000000000, -0.0010363800000000 ] - [ -0.0022471600000000, -0.0003638700000000, -0.0009077900000000 ] - [ -0.0023408100000000, 0.0001678000000000, -0.0010363800000000 ] - [ -0.0022471600000000, 0.0003638700000000, -0.0009077900000000 ]- atom: 49 displacement: [ 0.0012856143420605, 0.0000000000000000, -0.0099170154665347 ] forces: - [ 0.0039627800000000, 0.0000000000000000, -0.0000994200000000 ] - [ 0.0029316400000000, 0.0000000000000000, 0.0003408500000000 ] - [ 0.0030669100000000, 0.0000000000000000, 0.0000682400000000 ] - [ 0.0030304200000000, 0.0000000000000000, 0.0000529700000000 ] - [ 0.0047227100000000, 0.0000000000000000, -0.0047747300000000 ] - [ 0.0042172500000000, 0.0000000000000000, 0.0008904600000000 ] - [ 0.0029958800000000, 0.0000000000000000, -0.0000360100000000 ] - [ 0.0030348000000000, 0.0000000000000000, -0.0000292900000000 ] - [ -0.0030290700000000, 0.0005569000000000, 0.0001458300000000 ] - [ -0.0031630100000000, 0.0002482200000000, 0.0001207100000000 ] - [ -0.0030290700000000, -0.0005569000000000, 0.0001458300000000 ] - [ -0.0031630100000000, -0.0002482200000000, 0.0001207100000000 ] - [ -0.0029792400000000, -0.0003263700000000, 0.0002658000000000 ] - [ -0.0028783800000000, -0.0002476100000000, 0.0001968800000000 ] - [ -0.0029792400000000, 0.0003263700000000, 0.0002658000000000 ] - [ -0.0028783800000000, 0.0002476100000000, 0.0001968800000000 ] - [ 0.0053163100000000, -0.0043723000000000, 0.0009752900000000 ] - [ 0.0050668400000000, -0.0011484100000000, 0.0023813100000000 ] - [ 0.0048758700000000, -0.0014741700000000, 0.0030493900000000 ] - [ 0.0047538000000000, -0.0013958900000000, 0.0031657400000000 ] - [ 0.0046370700000000, -0.0015431100000000, 0.0039073700000000 ] - [ 0.0048727400000000, -0.0014684000000000, 0.0038132100000000 ] - [ 0.0047052500000000, -0.0013964800000000, 0.0035879100000000 ] - [ 0.0047164900000000, -0.0013801200000000, 0.0035526100000000 ] - [ -0.0053154800000000, 0.0000723600000000, -0.0036149200000000 ] - [ -0.0039983600000000, -0.0009300200000000, -0.0037174300000000 ] - [ -0.0047755600000000, -0.0015382200000000, -0.0034445400000000 ] - [ -0.0047102800000000, -0.0014955300000000, -0.0034625300000000 ] - [ -0.0044860900000000, -0.0015851300000000, -0.0025000300000000 ] - [ -0.0049095700000000, -0.0016015300000000, -0.0027888600000000 ] - [ -0.0046949200000000, -0.0013050100000000, -0.0032804500000000 ] - [ -0.0047095800000000, -0.0013202400000000, -0.0032871100000000 ] - [ -0.0053154800000000, -0.0000723600000000, -0.0036149200000000 ] - [ -0.0039983600000000, 0.0009300200000000, -0.0037174300000000 ] - [ -0.0047755600000000, 0.0015382200000000, -0.0034445400000000 ] - [ -0.0047102800000000, 0.0014955300000000, -0.0034625300000000 ] - [ -0.0044860900000000, 0.0015851300000000, -0.0025000300000000 ] - [ -0.0049095700000000, 0.0016015300000000, -0.0027888600000000 ] - [ -0.0046949200000000, 0.0013050100000000, -0.0032804500000000 ] - [ -0.0047095800000000, 0.0013202400000000, -0.0032871100000000 ] - [ 0.0048758700000000, 0.0014741700000000, 0.0030493900000000 ] - [ 0.0047538000000000, 0.0013958900000000, 0.0031657400000000 ] - [ 0.0053163100000000, 0.0043723000000000, 0.0009752900000000 ] - [ 0.0050668400000000, 0.0011484100000000, 0.0023813100000000 ] - [ 0.0047052500000000, 0.0013964800000000, 0.0035879100000000 ] - [ 0.0047164900000000, 0.0013801200000000, 0.0035526100000000 ] - [ 0.0046370700000000, 0.0015431100000000, 0.0039073700000000 ] - [ 0.0048727400000000, 0.0014684000000000, 0.0038132100000000 ] - [ 0.0637564400000000, 0.0000000000000000, 0.0761943600000000 ] - [ -0.0021204900000000, 0.0000000000000000, 0.0030476400000000 ] - [ -0.0020371500000000, 0.0000000000000000, 0.0025946800000000 ] - [ -0.0019537900000000, 0.0000000000000000, 0.0023223900000000 ] - [ -0.0019704900000000, 0.0000000000000000, 0.0007126600000000 ] - [ -0.0020549200000000, 0.0000000000000000, 0.0014469700000000 ] - [ -0.0019624700000000, 0.0000000000000000, 0.0020449300000000 ] - [ -0.0019572500000000, 0.0000000000000000, 0.0020435700000000 ] - [ 0.0015008200000000, 0.0009810600000000, -0.0014528900000000 ] - [ 0.0021519800000000, 0.0004571200000000, -0.0014332700000000 ] - [ 0.0015008200000000, -0.0009810600000000, -0.0014528900000000 ] - [ 0.0021519800000000, -0.0004571200000000, -0.0014332700000000 ] - [ 0.0019227300000000, -0.0002913000000000, -0.0024071600000000 ] - [ 0.0018287200000000, -0.0002423400000000, -0.0025263900000000 ] - [ 0.0019227300000000, 0.0002913000000000, -0.0024071600000000 ] - [ 0.0018287200000000, 0.0002423400000000, -0.0025263900000000 ] - [ -0.0115430800000000, 0.0161932000000000, -0.0015210000000000 ] - [ 0.0001948800000000, 0.0101867900000000, 0.0023526800000000 ] - [ -0.0005000900000000, 0.0096990300000000, 0.0017614300000000 ] - [ -0.0003837100000000, 0.0096699500000000, 0.0018079800000000 ] - [ -0.0006386800000000, 0.0099379600000000, 0.0008731700000000 ] - [ -0.0015774600000000, 0.0089356400000000, 0.0010536100000000 ] - [ -0.0004769500000000, 0.0096647500000000, 0.0016280800000000 ] - [ -0.0004994500000000, 0.0096839400000000, 0.0016269100000000 ] - [ 0.0004749100000000, 0.0108155400000000, -0.0019211900000000 ] - [ 0.0006867900000000, 0.0109036600000000, -0.0017384400000000 ] - [ 0.0003585200000000, 0.0090765300000000, -0.0017065300000000 ] - [ 0.0005128000000000, 0.0093952200000000, -0.0016900700000000 ] - [ 0.0001621000000000, 0.0095538000000000, -0.0021320600000000 ] - [ 0.0004837600000000, 0.0091082100000000, -0.0018928500000000 ] - [ 0.0003863300000000, 0.0099383200000000, -0.0017553200000000 ] - [ 0.0003176900000000, 0.0099449500000000, -0.0017828300000000 ] - [ 0.0003585200000000, -0.0090765300000000, -0.0017065300000000 ] - [ 0.0005128000000000, -0.0093952200000000, -0.0016900700000000 ] - [ 0.0004749100000000, -0.0108155400000000, -0.0019211900000000 ] - [ 0.0006867900000000, -0.0109036600000000, -0.0017384400000000 ] - [ 0.0003863300000000, -0.0099383200000000, -0.0017553200000000 ] - [ 0.0003176900000000, -0.0099449500000000, -0.0017828300000000 ] - [ 0.0001621000000000, -0.0095538000000000, -0.0021320600000000 ] - [ 0.0004837600000000, -0.0091082100000000, -0.0018928500000000 ] - [ -0.0115430800000000, -0.0161932000000000, -0.0015210000000000 ] - [ 0.0001948800000000, -0.0101867900000000, 0.0023526800000000 ] - [ -0.0005000900000000, -0.0096990300000000, 0.0017614300000000 ] - [ -0.0003837100000000, -0.0096699500000000, 0.0018079800000000 ] - [ -0.0006386800000000, -0.0099379600000000, 0.0008731700000000 ] - [ -0.0015774600000000, -0.0089356400000000, 0.0010536100000000 ] - [ -0.0004769500000000, -0.0096647500000000, 0.0016280800000000 ] - [ -0.0004994500000000, -0.0096839400000000, 0.0016269100000000 ] - [ -0.0458063100000000, 0.0000000000000000, -0.0559741500000000 ] - [ 0.0021174600000000, 0.0000000000000000, 0.0004495000000000 ] - [ 0.0020923700000000, 0.0000000000000000, 0.0009033300000000 ] - [ 0.0020797500000000, 0.0000000000000000, 0.0008461000000000 ] - [ 0.0028664700000000, 0.0000000000000000, 0.0002889000000000 ] - [ 0.0026986500000000, 0.0000000000000000, 0.0012127800000000 ] - [ 0.0022375900000000, 0.0000000000000000, 0.0009292400000000 ] - [ 0.0022354300000000, 0.0000000000000000, 0.0009189700000000 ] - [ -0.0024602700000000, -0.0004680000000000, -0.0013189100000000 ] - [ -0.0023556900000000, -0.0008383700000000, -0.0014799200000000 ] - [ -0.0024602700000000, 0.0004680000000000, -0.0013189100000000 ] - [ -0.0023556900000000, 0.0008383700000000, -0.0014799200000000 ] - [ -0.0019183200000000, 0.0001754600000000, -0.0007404200000000 ] - [ -0.0020150100000000, 0.0003657200000000, -0.0008682400000000 ] - [ -0.0019183200000000, -0.0001754600000000, -0.0007404200000000 ] - [ -0.0020150100000000, -0.0003657200000000, -0.0008682400000000 ]- atom: 65 displacement: [ 0.0099991665817060, 0.0000000000000000, 0.0001291033357172 ] forces: - [ 0.0026288900000000, -0.0000616200000000, -0.0008469700000000 ] - [ 0.0031451600000000, -0.0001182900000000, -0.0001199400000000 ] - [ 0.0029920100000000, 0.0000347200000000, -0.0000780200000000 ] - [ 0.0030485300000000, 0.0000198100000000, -0.0000376200000000 ] - [ 0.0018857300000000, 0.0003029200000000, 0.0005431700000000 ] - [ 0.0094729800000000, 0.0038712100000000, 0.0034754200000000 ] - [ 0.0029821200000000, -0.0000151300000000, 0.0000561200000000 ] - [ 0.0031190600000000, 0.0000164400000000, 0.0000768200000000 ] - [ -0.0028315400000000, -0.0000838300000000, 0.0002188700000000 ] - [ -0.0031903800000000, -0.0000385600000000, 0.0001301300000000 ] - [ -0.0039027200000000, 0.0009452100000000, -0.0009045000000000 ] - [ -0.0037900400000000, -0.0003673900000000, 0.0004352600000000 ] - [ -0.0029840000000000, 0.0000877200000000, -0.0001137400000000 ] - [ -0.0031416500000000, 0.0000525200000000, -0.0001264600000000 ] - [ -0.0029999200000000, 0.0000340600000000, -0.0000181400000000 ] - [ -0.0031442900000000, -0.0000607500000000, -0.0001020100000000 ] - [ 0.0047755700000000, 0.0003209800000000, 0.0044095200000000 ] - [ 0.0048087000000000, -0.0019217400000000, 0.0037420100000000 ] - [ 0.0050625100000000, -0.0018374300000000, 0.0033831300000000 ] - [ 0.0045349000000000, -0.0012200200000000, 0.0035337400000000 ] - [ 0.0046259500000000, -0.0013606800000000, 0.0033122300000000 ] - [ 0.0047812200000000, -0.0014991900000000, 0.0030608200000000 ] - [ 0.0046593300000000, -0.0014173900000000, 0.0033518600000000 ] - [ 0.0047886100000000, -0.0013991300000000, 0.0032430400000000 ] - [ -0.0036855900000000, -0.0013859800000000, -0.0030874200000000 ] - [ -0.0059116400000000, -0.0011887700000000, -0.0039949900000000 ] - [ -0.0046396100000000, -0.0013203000000000, -0.0033873900000000 ] - [ -0.0047535500000000, -0.0013265900000000, -0.0033685200000000 ] - [ -0.0046095000000000, -0.0016633100000000, -0.0040437000000000 ] - [ -0.0051859600000000, -0.0010135800000000, -0.0035595400000000 ] - [ -0.0046615600000000, -0.0014030700000000, -0.0033847800000000 ] - [ -0.0047799400000000, -0.0014721000000000, -0.0033802400000000 ] - [ -0.0039713900000000, 0.0017588300000000, -0.0037265700000000 ] - [ -0.0052328300000000, 0.0015013700000000, -0.0033223700000000 ] - [ -0.0046719000000000, 0.0013990400000000, -0.0033367200000000 ] - [ -0.0047130600000000, 0.0014101600000000, -0.0033835000000000 ] - [ -0.0042924600000000, 0.0014063000000000, -0.0033692300000000 ] - [ -0.0056083100000000, 0.0008599200000000, -0.0040794600000000 ] - [ -0.0045807400000000, 0.0014707700000000, -0.0034590700000000 ] - [ -0.0048459600000000, 0.0014499800000000, -0.0033845000000000 ] - [ 0.0047353000000000, 0.0014579600000000, 0.0035156800000000 ] - [ 0.0047120500000000, 0.0014299500000000, 0.0034638600000000 ] - [ 0.0122342300000000, 0.0046274900000000, 0.0056512200000000 ] - [ 0.0053294700000000, 0.0003588200000000, 0.0029909100000000 ] - [ 0.0046829100000000, 0.0014276700000000, 0.0032941500000000 ] - [ 0.0047491400000000, 0.0013883100000000, 0.0032479300000000 ] - [ 0.0047798100000000, 0.0014402000000000, 0.0033158800000000 ] - [ 0.0047705200000000, 0.0014927900000000, 0.0032761100000000 ] - [ 0.0078150100000000, -0.0135087800000000, 0.0146278900000000 ] - [ 0.0002006800000000, 0.0004102600000000, 0.0017941900000000 ] - [ -0.0020976100000000, 0.0002226100000000, 0.0022111100000000 ] - [ -0.0018802000000000, -0.0001179700000000, 0.0021226500000000 ] - [ -0.0023255800000000, 0.0000913400000000, 0.0023359300000000 ] - [ -0.0015638400000000, -0.0000178000000000, 0.0033758000000000 ] - [ -0.0019209400000000, 0.0000007100000000, 0.0022133500000000 ] - [ -0.0019501100000000, -0.0000218000000000, 0.0022323400000000 ] - [ 0.0018921800000000, -0.0001831800000000, -0.0020960300000000 ] - [ 0.0018986200000000, -0.0001945900000000, -0.0022508800000000 ] - [ 0.0016162100000000, 0.0001119800000000, -0.0022415600000000 ] - [ 0.0030724200000000, -0.0007734000000000, -0.0022840100000000 ] - [ 0.0018811100000000, -0.0000492100000000, -0.0021263600000000 ] - [ 0.0021097500000000, 0.0002571400000000, -0.0020284500000000 ] - [ 0.0015770100000000, 0.0002331200000000, -0.0019322300000000 ] - [ 0.0023196500000000, -0.0002010000000000, -0.0021658000000000 ] - [ -0.0569024200000000, 0.0499903400000000, -0.0285008000000000 ] - [ 0.0018477800000000, 0.0091947600000000, 0.0023319500000000 ] - [ -0.0005950400000000, 0.0096466800000000, 0.0015994000000000 ] - [ -0.0004108500000000, 0.0096502400000000, 0.0017235400000000 ] - [ -0.0004128700000000, 0.0098005300000000, 0.0010939000000000 ] - [ 0.0001583300000000, 0.0096412400000000, 0.0022031000000000 ] - [ -0.0004198300000000, 0.0096473600000000, 0.0017833300000000 ] - [ -0.0003925200000000, 0.0096311800000000, 0.0018078400000000 ] - [ 0.0004167300000000, 0.0092445800000000, -0.0016176500000000 ] - [ 0.0004804200000000, 0.0094468200000000, -0.0015686100000000 ] - [ 0.0004185700000000, 0.0096851000000000, -0.0017256800000000 ] - [ 0.0004786500000000, 0.0097671600000000, -0.0015330000000000 ] - [ 0.0003550400000000, 0.0096506000000000, -0.0021127500000000 ] - [ 0.0012058300000000, 0.0109209600000000, -0.0010182700000000 ] - [ 0.0003483300000000, 0.0098932900000000, -0.0016088600000000 ] - [ 0.0012075600000000, 0.0092235800000000, -0.0012711300000000 ] - [ 0.0005179800000000, -0.0099247900000000, -0.0017123500000000 ] - [ 0.0004249200000000, -0.0097463500000000, -0.0017279100000000 ] - [ -0.0008983500000000, -0.0097702300000000, -0.0008950000000000 ] - [ 0.0008740600000000, -0.0096362600000000, -0.0019938900000000 ] - [ 0.0004780300000000, -0.0096942500000000, -0.0016949500000000 ] - [ 0.0003830300000000, -0.0089457800000000, -0.0018758600000000 ] - [ 0.0004891400000000, -0.0088426100000000, -0.0027728500000000 ] - [ 0.0007547900000000, -0.0102402000000000, -0.0012859700000000 ] - [ -0.0060605400000000, -0.0087505800000000, 0.0016494100000000 ] - [ 0.0019001100000000, -0.0096869800000000, 0.0018350700000000 ] - [ -0.0009745900000000, -0.0097825500000000, 0.0014719600000000 ] - [ -0.0002516900000000, -0.0096432600000000, 0.0017134600000000 ] - [ -0.0005422800000000, -0.0094732500000000, 0.0019336000000000 ] - [ -0.0000339500000000, -0.0096679800000000, 0.0020531800000000 ] - [ -0.0004092500000000, -0.0096634000000000, 0.0017578800000000 ] - [ -0.0004479500000000, -0.0097149500000000, 0.0017626800000000 ] - [ 0.0357540100000000, -0.0362505100000000, 0.0137673500000000 ] - [ 0.0008618900000000, 0.0006032400000000, -0.0001356900000000 ] - [ 0.0023866500000000, 0.0000687800000000, 0.0010525800000000 ] - [ 0.0021403100000000, -0.0000110500000000, 0.0008222200000000 ] - [ 0.0023107700000000, -0.0004252200000000, 0.0009647600000000 ] - [ 0.0012455600000000, -0.0000020000000000, 0.0006524700000000 ] - [ 0.0020903500000000, 0.0000074500000000, 0.0008693300000000 ] - [ 0.0021125500000000, 0.0000492700000000, 0.0008660200000000 ] - [ -0.0020557300000000, 0.0002238200000000, -0.0007707200000000 ] - [ -0.0021759300000000, 0.0001515200000000, -0.0008047300000000 ] - [ -0.0018525100000000, -0.0004985700000000, -0.0007535100000000 ] - [ -0.0020133100000000, 0.0004783500000000, -0.0011664400000000 ] - [ -0.0019741600000000, 0.0001069600000000, -0.0009502500000000 ] - [ -0.0028870500000000, -0.0004798700000000, -0.0011276600000000 ] - [ -0.0014387400000000, -0.0006823800000000, -0.0009181000000000 ] - [ -0.0023123200000000, 0.0001594800000000, -0.0010728200000000 ]- atom: 65 displacement: [ -0.0099991665817060, 0.0000000000000000, -0.0001291033357172 ] forces: - [ 0.0034290600000000, 0.0000628900000000, 0.0008286700000000 ] - [ 0.0029227300000000, 0.0001189800000000, 0.0000995800000000 ] - [ 0.0030693500000000, -0.0000344200000000, 0.0000593800000000 ] - [ 0.0030137600000000, -0.0000191800000000, 0.0000189700000000 ] - [ 0.0041568100000000, -0.0002987000000000, -0.0005486100000000 ] - [ -0.0031959000000000, -0.0036879200000000, -0.0033347800000000 ] - [ 0.0030796100000000, 0.0000158600000000, -0.0000754600000000 ] - [ 0.0029428100000000, -0.0000150200000000, -0.0000968000000000 ] - [ -0.0032242300000000, 0.0000915900000000, -0.0001944400000000 ] - [ -0.0028723500000000, 0.0000381800000000, -0.0001114000000000 ] - [ -0.0021510100000000, -0.0009097800000000, 0.0009180900000000 ] - [ -0.0022731900000000, 0.0003690800000000, -0.0004277200000000 ] - [ -0.0030769800000000, -0.0000866500000000, 0.0001320100000000 ] - [ -0.0029205200000000, -0.0000526400000000, 0.0001445900000000 ] - [ -0.0030595100000000, -0.0000368800000000, 0.0000348800000000 ] - [ -0.0029196400000000, 0.0000605400000000, 0.0001221600000000 ] - [ 0.0046323300000000, -0.0031047800000000, 0.0023221500000000 ] - [ 0.0046303300000000, -0.0008779900000000, 0.0029989600000000 ] - [ 0.0043617700000000, -0.0009523900000000, 0.0033574700000000 ] - [ 0.0048921500000000, -0.0015705000000000, 0.0032056800000000 ] - [ 0.0047992500000000, -0.0014332600000000, 0.0034262300000000 ] - [ 0.0046482500000000, -0.0012961700000000, 0.0036764600000000 ] - [ 0.0047675900000000, -0.0013763100000000, 0.0033865400000000 ] - [ 0.0046388400000000, -0.0013944800000000, 0.0034955100000000 ] - [ -0.0057332700000000, -0.0014115000000000, -0.0036734600000000 ] - [ -0.0035130000000000, -0.0016120600000000, -0.0027335700000000 ] - [ -0.0047879200000000, -0.0014725200000000, -0.0033495600000000 ] - [ -0.0046734500000000, -0.0014664700000000, -0.0033682400000000 ] - [ -0.0048036100000000, -0.0011337500000000, -0.0026986600000000 ] - [ -0.0042446000000000, -0.0017774800000000, -0.0031787400000000 ] - [ -0.0047658400000000, -0.0013901600000000, -0.0033525200000000 ] - [ -0.0046479800000000, -0.0013215600000000, -0.0033571300000000 ] - [ -0.0054583000000000, 0.0010373000000000, -0.0030240500000000 ] - [ -0.0041954500000000, 0.0012884600000000, -0.0034136700000000 ] - [ -0.0047542100000000, 0.0013926200000000, -0.0034017800000000 ] - [ -0.0047141400000000, 0.0013867700000000, -0.0033541500000000 ] - [ -0.0051330700000000, 0.0013890000000000, -0.0033605700000000 ] - [ -0.0038283700000000, 0.0019269800000000, -0.0026674900000000 ] - [ -0.0048457800000000, 0.0013237100000000, -0.0032816700000000 ] - [ -0.0045825800000000, 0.0013462600000000, -0.0033545500000000 ] - [ 0.0046917000000000, 0.0013371300000000, 0.0032210100000000 ] - [ 0.0047161700000000, 0.0013653300000000, 0.0032732300000000 ] - [ -0.0031395300000000, -0.0020267700000000, 0.0009396900000000 ] - [ 0.0041592800000000, 0.0023823100000000, 0.0037197500000000 ] - [ 0.0047445300000000, 0.0013670900000000, 0.0034429100000000 ] - [ 0.0046786600000000, 0.0014060000000000, 0.0034889100000000 ] - [ 0.0046445400000000, 0.0013525100000000, 0.0034218500000000 ] - [ 0.0046594000000000, 0.0013016200000000, 0.0034604700000000 ] - [ -0.0116975700000000, 0.0136248400000000, -0.0104194100000000 ] - [ -0.0040458000000000, -0.0003946400000000, 0.0025229800000000 ] - [ -0.0017796700000000, -0.0002248700000000, 0.0021205000000000 ] - [ -0.0019952200000000, 0.0001150200000000, 0.0022099600000000 ] - [ -0.0015473700000000, -0.0000910500000000, 0.0019993600000000 ] - [ -0.0023109400000000, 0.0000180100000000, 0.0009674400000000 ] - [ -0.0019549300000000, -0.0000013500000000, 0.0021196000000000 ] - [ -0.0019254200000000, 0.0000207000000000, 0.0021008700000000 ] - [ 0.0019857900000000, 0.0001802400000000, -0.0022346100000000 ] - [ 0.0019763700000000, 0.0001942300000000, -0.0020808900000000 ] - [ 0.0022605800000000, -0.0001002700000000, -0.0020848100000000 ] - [ 0.0008041200000000, 0.0007680800000000, -0.0020677200000000 ] - [ 0.0019966000000000, 0.0000465000000000, -0.0022074900000000 ] - [ 0.0017658700000000, -0.0002551400000000, -0.0023047600000000 ] - [ 0.0022981400000000, -0.0002273200000000, -0.0024008300000000 ] - [ 0.0015574100000000, 0.0002006000000000, -0.0021637500000000 ] - [ 0.0558963300000000, -0.0314277900000000, 0.0324443700000000 ] - [ -0.0027001700000000, 0.0101469000000000, 0.0011415900000000 ] - [ -0.0002713900000000, 0.0096885000000000, 0.0018730400000000 ] - [ -0.0004564700000000, 0.0096876700000000, 0.0017466300000000 ] - [ -0.0004558400000000, 0.0095350700000000, 0.0023894600000000 ] - [ -0.0010227000000000, 0.0096976200000000, 0.0012688600000000 ] - [ -0.0004480700000000, 0.0096911800000000, 0.0016869100000000 ] - [ -0.0004744400000000, 0.0097075700000000, 0.0016622800000000 ] - [ 0.0004540100000000, 0.0100968200000000, -0.0018537100000000 ] - [ 0.0003855100000000, 0.0098918000000000, -0.0019023200000000 ] - [ 0.0004530000000000, 0.0096584100000000, -0.0017440300000000 ] - [ 0.0003847500000000, 0.0095717800000000, -0.0019413800000000 ] - [ 0.0005148800000000, 0.0096888800000000, -0.0013589100000000 ] - [ -0.0003331300000000, 0.0084260200000000, -0.0024487700000000 ] - [ 0.0005210700000000, 0.0094493900000000, -0.0018596700000000 ] - [ -0.0003376200000000, 0.0101197900000000, -0.0021985300000000 ] - [ 0.0003511700000000, -0.0094157200000000, -0.0017566800000000 ] - [ 0.0004426300000000, -0.0095947400000000, -0.0017422800000000 ] - [ 0.0017757100000000, -0.0095651600000000, -0.0025793900000000 ] - [ -0.0000156200000000, -0.0096952200000000, -0.0014801200000000 ] - [ 0.0003907800000000, -0.0096458400000000, -0.0017747000000000 ] - [ 0.0004802000000000, -0.0103928300000000, -0.0015972500000000 ] - [ 0.0003884500000000, -0.0104952200000000, -0.0006995200000000 ] - [ 0.0001176400000000, -0.0091074200000000, -0.0021776300000000 ] - [ 0.0051868600000000, -0.0107679400000000, 0.0018200300000000 ] - [ -0.0027635600000000, -0.0096346700000000, 0.0016307000000000 ] - [ 0.0001077700000000, -0.0095641100000000, 0.0019979200000000 ] - [ -0.0006152800000000, -0.0096978800000000, 0.0017578500000000 ] - [ -0.0003258000000000, -0.0098668300000000, 0.0015363200000000 ] - [ -0.0008309700000000, -0.0096706800000000, 0.0014204600000000 ] - [ -0.0004584600000000, -0.0096769700000000, 0.0017138900000000 ] - [ -0.0004194900000000, -0.0096250900000000, 0.0017085600000000 ] - [ -0.0313511200000000, 0.0370662700000000, -0.0122970900000000 ] - [ 0.0033901000000000, -0.0005979100000000, 0.0019111000000000 ] - [ 0.0018791400000000, -0.0000647500000000, 0.0007250900000000 ] - [ 0.0021231600000000, 0.0000126300000000, 0.0009540400000000 ] - [ 0.0019466200000000, 0.0004308800000000, 0.0008124300000000 ] - [ 0.0030117400000000, 0.0000003200000000, 0.0011232500000000 ] - [ 0.0021730000000000, -0.0000068600000000, 0.0009073700000000 ] - [ 0.0021506600000000, -0.0000482800000000, 0.0009107100000000 ] - [ -0.0022107000000000, -0.0002244200000000, -0.0010087100000000 ] - [ -0.0020885600000000, -0.0001502900000000, -0.0009716900000000 ] - [ -0.0024152600000000, 0.0004981800000000, -0.0010264200000000 ] - [ -0.0022426800000000, -0.0004850400000000, -0.0005999100000000 ] - [ -0.0022903300000000, -0.0001061300000000, -0.0008273700000000 ] - [ -0.0013804800000000, 0.0004796400000000, -0.0006491700000000 ] - [ -0.0028244800000000, 0.0006741800000000, -0.0008574600000000 ] - [ -0.0019450100000000, -0.0001661200000000, -0.0007027100000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0031477100000000, 0.0004713300000000, 0.0005729700000000 ] - [ 0.0033134200000000, 0.0006671100000000, -0.0000040600000000 ] - [ 0.0030372800000000, -0.0003612900000000, -0.0000186400000000 ] - [ 0.0030304200000000, -0.0003571700000000, -0.0000245800000000 ] - [ 0.0032944800000000, 0.0015284600000000, -0.0012586300000000 ] - [ 0.0079018700000000, 0.0061232700000000, 0.0027691600000000 ] - [ 0.0030349800000000, -0.0004361800000000, 0.0000165100000000 ] - [ 0.0030372600000000, -0.0005253700000000, 0.0000264000000000 ] - [ -0.0035725200000000, -0.0014806900000000, -0.0008285300000000 ] - [ -0.0029611700000000, -0.0003919100000000, -0.0000459000000000 ] - [ -0.0026790700000000, 0.0002517100000000, 0.0002824700000000 ] - [ -0.0031680600000000, -0.0003470100000000, 0.0002442000000000 ] - [ -0.0030559200000000, -0.0002115400000000, 0.0002170800000000 ] - [ -0.0029574200000000, -0.0001595100000000, 0.0001471700000000 ] - [ -0.0029672500000000, -0.0001201700000000, -0.0002687500000000 ] - [ -0.0030828300000000, 0.0000556000000000, -0.0002394700000000 ] - [ 0.0066809700000000, -0.0028680900000000, 0.0043154000000000 ] - [ 0.0035564200000000, -0.0016669000000000, 0.0040865600000000 ] - [ 0.0047259800000000, -0.0019558700000000, 0.0033162600000000 ] - [ 0.0048714400000000, -0.0019283400000000, 0.0032761400000000 ] - [ 0.0047245700000000, -0.0011613100000000, 0.0032884900000000 ] - [ 0.0046833800000000, -0.0012895800000000, 0.0031541200000000 ] - [ 0.0047790800000000, -0.0016797800000000, 0.0034501700000000 ] - [ 0.0046835400000000, -0.0016662200000000, 0.0035147400000000 ] - [ -0.0052816400000000, -0.0007439800000000, -0.0046592600000000 ] - [ -0.0048194300000000, -0.0003625600000000, -0.0037014300000000 ] - [ -0.0047338300000000, -0.0018705900000000, -0.0033778700000000 ] - [ -0.0046906200000000, -0.0017617200000000, -0.0034065400000000 ] - [ -0.0053902100000000, -0.0012079800000000, -0.0011012500000000 ] - [ -0.0048464900000000, -0.0003904700000000, -0.0034432600000000 ] - [ -0.0046863700000000, -0.0018071900000000, -0.0034910800000000 ] - [ -0.0048558400000000, -0.0018082000000000, -0.0034812700000000 ] - [ -0.0050614800000000, 0.0012282700000000, -0.0016465900000000 ] - [ -0.0042703100000000, 0.0014247500000000, -0.0029262500000000 ] - [ -0.0047297700000000, 0.0008625000000000, -0.0034142000000000 ] - [ -0.0047617500000000, 0.0009901800000000, -0.0033515100000000 ] - [ -0.0043323800000000, 0.0014347100000000, -0.0050914100000000 ] - [ -0.0051980200000000, 0.0012329800000000, -0.0040752900000000 ] - [ -0.0047578800000000, 0.0010126500000000, -0.0031674800000000 ] - [ -0.0045626400000000, 0.0009174600000000, -0.0032533600000000 ] - [ 0.0046970800000000, 0.0009080400000000, 0.0034032400000000 ] - [ 0.0046194800000000, 0.0009858200000000, 0.0034263600000000 ] - [ 0.0070115300000000, 0.0044982600000000, 0.0034002100000000 ] - [ 0.0062495000000000, 0.0025344500000000, 0.0026806000000000 ] - [ 0.0046946200000000, 0.0010997400000000, 0.0032966700000000 ] - [ 0.0047350900000000, 0.0010836900000000, 0.0032320400000000 ] - [ 0.0044890200000000, 0.0016772600000000, 0.0035220500000000 ] - [ 0.0049674200000000, 0.0018083200000000, 0.0036450800000000 ] - [ -0.0128070200000000, 0.0028522200000000, -0.0058009200000000 ] - [ -0.0014060600000000, -0.0011642900000000, 0.0017141000000000 ] - [ -0.0018961100000000, 0.0008282200000000, 0.0021423800000000 ] - [ -0.0019266800000000, 0.0006078700000000, 0.0021678900000000 ] - [ -0.0014131500000000, -0.0009331000000000, 0.0019627400000000 ] - [ -0.0017985000000000, -0.0004607300000000, 0.0029210700000000 ] - [ -0.0019337500000000, 0.0003842700000000, 0.0021724800000000 ] - [ -0.0019313300000000, 0.0004609500000000, 0.0021537400000000 ] - [ 0.0018888700000000, 0.0004935500000000, -0.0027705700000000 ] - [ 0.0019289300000000, 0.0003479100000000, -0.0024431600000000 ] - [ 0.0021488700000000, 0.0007646200000000, -0.0010011200000000 ] - [ 0.0018103200000000, 0.0002726100000000, -0.0009501200000000 ] - [ 0.0018288300000000, 0.0002918500000000, -0.0019097500000000 ] - [ 0.0021433800000000, 0.0003828300000000, -0.0018638400000000 ] - [ 0.0019337700000000, -0.0000400400000000, -0.0022792200000000 ] - [ 0.0012543100000000, 0.0002764500000000, -0.0028174400000000 ] - [ 0.0411079600000000, -0.1375555600000000, 0.0400653300000000 ] - [ -0.0008959800000000, 0.0066787400000000, 0.0008850000000000 ] - [ -0.0004556500000000, 0.0103498600000000, 0.0016516400000000 ] - [ -0.0004516200000000, 0.0102609800000000, 0.0016658700000000 ] - [ -0.0002980400000000, 0.0082075400000000, 0.0016532000000000 ] - [ -0.0004636000000000, 0.0088329600000000, 0.0018524400000000 ] - [ -0.0004550900000000, 0.0101645000000000, 0.0016851200000000 ] - [ -0.0004720900000000, 0.0101733800000000, 0.0017323500000000 ] - [ 0.0004265300000000, 0.0100373900000000, -0.0021597900000000 ] - [ 0.0003392200000000, 0.0100765800000000, -0.0020258200000000 ] - [ 0.0008532400000000, 0.0100389600000000, -0.0014747200000000 ] - [ 0.0006536800000000, 0.0100789700000000, -0.0015561000000000 ] - [ 0.0002044200000000, 0.0101740400000000, -0.0012333600000000 ] - [ 0.0008749500000000, 0.0105445800000000, -0.0012799300000000 ] - [ 0.0004547800000000, 0.0101739300000000, -0.0018191900000000 ] - [ -0.0007906500000000, 0.0105449300000000, -0.0024824200000000 ] - [ 0.0001799700000000, -0.0091161700000000, -0.0018401200000000 ] - [ 0.0003597400000000, -0.0092065300000000, -0.0018115300000000 ] - [ 0.0003299900000000, -0.0098234000000000, -0.0011593500000000 ] - [ 0.0004530900000000, -0.0096915800000000, -0.0011999200000000 ] - [ 0.0004099900000000, -0.0091622500000000, -0.0017542000000000 ] - [ 0.0011559700000000, -0.0085107700000000, -0.0014163700000000 ] - [ 0.0012678700000000, -0.0090686200000000, -0.0024972000000000 ] - [ -0.0001178500000000, -0.0077435100000000, -0.0022891300000000 ] - [ -0.0014550000000000, 0.0193513800000000, 0.0017164000000000 ] - [ -0.0004051500000000, -0.0104818300000000, 0.0016102400000000 ] - [ -0.0003287200000000, -0.0089059400000000, 0.0018360800000000 ] - [ -0.0004618000000000, -0.0090525800000000, 0.0017686900000000 ] - [ -0.0006297500000000, -0.0107264700000000, 0.0015700400000000 ] - [ -0.0004349200000000, -0.0100807000000000, 0.0017403200000000 ] - [ -0.0004412100000000, -0.0091751600000000, 0.0017895300000000 ] - [ -0.0003892200000000, -0.0091750300000000, 0.0017505700000000 ] - [ -0.0340421000000000, 0.1034211200000000, -0.0313611300000000 ] - [ 0.0016805800000000, 0.0019735900000000, 0.0009538000000000 ] - [ 0.0021162100000000, -0.0006444200000000, 0.0008694200000000 ] - [ 0.0021428200000000, -0.0005833600000000, 0.0009004800000000 ] - [ 0.0019439200000000, 0.0018797200000000, 0.0006574900000000 ] - [ 0.0016668500000000, 0.0005177600000000, 0.0008073400000000 ] - [ 0.0021419200000000, -0.0004756100000000, 0.0008959600000000 ] - [ 0.0021354700000000, -0.0004950900000000, 0.0008881400000000 ] - [ -0.0017926900000000, -0.0003683200000000, -0.0007873000000000 ] - [ -0.0019155700000000, -0.0004042600000000, -0.0008675700000000 ] - [ -0.0027515000000000, 0.0000216500000000, -0.0011709700000000 ] - [ -0.0027865800000000, -0.0000498100000000, -0.0013000900000000 ] - [ -0.0022528700000000, -0.0005826500000000, -0.0009568600000000 ] - [ -0.0025477400000000, -0.0005823400000000, -0.0010435600000000 ] - [ -0.0018314000000000, -0.0006900200000000, -0.0007195400000000 ] - [ -0.0024006800000000, -0.0007527200000000, -0.0011450200000000 ]- atom: 65 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0029113900000000, -0.0004722700000000, -0.0005918800000000 ] - [ 0.0027512200000000, -0.0006662900000000, -0.0000142500000000 ] - [ 0.0030245600000000, 0.0003620500000000, 0.0000003200000000 ] - [ 0.0030311200000000, 0.0003581300000000, 0.0000059400000000 ] - [ 0.0027491100000000, -0.0015260100000000, 0.0012324700000000 ] - [ -0.0016795000000000, -0.0060418200000000, -0.0026925400000000 ] - [ 0.0030270500000000, 0.0004375400000000, -0.0000351300000000 ] - [ 0.0030243400000000, 0.0005272500000000, -0.0000461100000000 ] - [ -0.0024954200000000, 0.0014704200000000, 0.0008397500000000 ] - [ -0.0031018500000000, 0.0003943900000000, 0.0000661500000000 ] - [ -0.0033910900000000, -0.0002841700000000, -0.0002625100000000 ] - [ -0.0028947500000000, 0.0003482400000000, -0.0002310200000000 ] - [ -0.0030061900000000, 0.0002132800000000, -0.0001981000000000 ] - [ -0.0031042900000000, 0.0001613300000000, -0.0001290700000000 ] - [ -0.0030948400000000, 0.0001162600000000, 0.0002903600000000 ] - [ -0.0029796000000000, -0.0000586300000000, 0.0002590800000000 ] - [ 0.0027638800000000, 0.0000706500000000, 0.0024332500000000 ] - [ 0.0058631400000000, -0.0011240400000000, 0.0026524300000000 ] - [ 0.0047031700000000, -0.0008342600000000, 0.0034249900000000 ] - [ 0.0045527600000000, -0.0008617500000000, 0.0034651000000000 ] - [ 0.0047027700000000, -0.0016310700000000, 0.0034501100000000 ] - [ 0.0047442700000000, -0.0015042900000000, 0.0035846400000000 ] - [ 0.0046461700000000, -0.0011153700000000, 0.0032880300000000 ] - [ 0.0047446200000000, -0.0011281600000000, 0.0032213800000000 ] - [ -0.0041550900000000, -0.0020694400000000, -0.0020669800000000 ] - [ -0.0046033700000000, -0.0024387300000000, -0.0030287000000000 ] - [ -0.0046937900000000, -0.0009226700000000, -0.0033583000000000 ] - [ -0.0047362300000000, -0.0010305000000000, -0.0033305900000000 ] - [ -0.0040434700000000, -0.0016113100000000, -0.0056430700000000 ] - [ -0.0045845800000000, -0.0024086300000000, -0.0032965800000000 ] - [ -0.0047411200000000, -0.0009865400000000, -0.0032469900000000 ] - [ -0.0045720100000000, -0.0009851400000000, -0.0032560500000000 ] - [ -0.0043633700000000, 0.0015696000000000, -0.0050881700000000 ] - [ -0.0051567900000000, 0.0013714400000000, -0.0038138600000000 ] - [ -0.0046978200000000, 0.0019350000000000, -0.0033229900000000 ] - [ -0.0046646300000000, 0.0018052700000000, -0.0033870200000000 ] - [ -0.0050963500000000, 0.0013637400000000, -0.0016564400000000 ] - [ -0.0042287100000000, 0.0015617500000000, -0.0026630300000000 ] - [ -0.0046672500000000, 0.0017828300000000, -0.0035771300000000 ] - [ -0.0048684000000000, 0.0018797400000000, -0.0034876400000000 ] - [ 0.0047323800000000, 0.0018891900000000, 0.0033352700000000 ] - [ 0.0048072900000000, 0.0018096800000000, 0.0033114800000000 ] - [ 0.0023600900000000, -0.0017277200000000, 0.0033127400000000 ] - [ 0.0031867000000000, 0.0002358200000000, 0.0040528500000000 ] - [ 0.0047326900000000, 0.0016956600000000, 0.0034403800000000 ] - [ 0.0046927100000000, 0.0017119800000000, 0.0035047000000000 ] - [ 0.0049330000000000, 0.0011117100000000, 0.0032137600000000 ] - [ 0.0044655600000000, 0.0009822500000000, 0.0030910800000000 ] - [ 0.0089349400000000, -0.0029291200000000, 0.0101544800000000 ] - [ -0.0024963100000000, 0.0011682500000000, 0.0026182200000000 ] - [ -0.0019795700000000, -0.0008353100000000, 0.0021903500000000 ] - [ -0.0019487000000000, -0.0006099900000000, 0.0021655900000000 ] - [ -0.0024593200000000, 0.0009298700000000, 0.0023709700000000 ] - [ -0.0020802300000000, 0.0004630000000000, 0.0014108700000000 ] - [ -0.0019415500000000, -0.0003857600000000, 0.0021613100000000 ] - [ -0.0019445700000000, -0.0004630000000000, 0.0021806700000000 ] - [ 0.0019855000000000, -0.0004937400000000, -0.0015668500000000 ] - [ 0.0019496400000000, -0.0003513400000000, -0.0018901300000000 ] - [ 0.0017239900000000, -0.0007798700000000, -0.0033572900000000 ] - [ 0.0020638100000000, -0.0002738600000000, -0.0033927900000000 ] - [ 0.0020458300000000, -0.0002968300000000, -0.0024217500000000 ] - [ 0.0017315800000000, -0.0003857000000000, -0.0024691700000000 ] - [ 0.0019422700000000, 0.0000664900000000, -0.0020499700000000 ] - [ 0.0026257800000000, -0.0002744900000000, -0.0015102000000000 ] - [ -0.0394040700000000, 0.1514772600000000, -0.0344463800000000 ] - [ 0.0000345200000000, 0.0126828200000000, 0.0025900100000000 ] - [ -0.0004157200000000, 0.0089858000000000, 0.0018162200000000 ] - [ -0.0004157600000000, 0.0090762200000000, 0.0018043200000000 ] - [ -0.0005654000000000, 0.0111253600000000, 0.0018095200000000 ] - [ -0.0004040600000000, 0.0105106100000000, 0.0016182300000000 ] - [ -0.0004123300000000, 0.0091733400000000, 0.0017850200000000 ] - [ -0.0003956000000000, 0.0091647600000000, 0.0017380800000000 ] - [ 0.0004420800000000, 0.0092994200000000, -0.0013128100000000 ] - [ 0.0005269800000000, 0.0092601400000000, -0.0014455500000000 ] - [ 0.0000074600000000, 0.0093009700000000, -0.0019972500000000 ] - [ 0.0002131300000000, 0.0092625600000000, -0.0019165100000000 ] - [ 0.0006611400000000, 0.0091654000000000, -0.0022374800000000 ] - [ -0.0000097900000000, 0.0087848700000000, -0.0021934400000000 ] - [ 0.0004140700000000, 0.0091653300000000, -0.0016479100000000 ] - [ 0.0016849500000000, 0.0087850700000000, -0.0009721100000000 ] - [ 0.0006862400000000, -0.0102256300000000, -0.0016299100000000 ] - [ 0.0005092700000000, -0.0101363100000000, -0.0016574200000000 ] - [ 0.0005498700000000, -0.0095067000000000, -0.0023132500000000 ] - [ 0.0004077300000000, -0.0096430200000000, -0.0022716400000000 ] - [ 0.0004577500000000, -0.0101791500000000, -0.0017153200000000 ] - [ -0.0002831400000000, -0.0108301000000000, -0.0020513600000000 ] - [ -0.0004049200000000, -0.0102696500000000, -0.0009589800000000 ] - [ 0.0010001800000000, -0.0116061900000000, -0.0011655300000000 ] - [ 0.0005624400000000, -0.0382795700000000, 0.0017417600000000 ] - [ -0.0004606500000000, -0.0088627100000000, 0.0018653300000000 ] - [ -0.0005445700000000, -0.0104412500000000, 0.0016309300000000 ] - [ -0.0004062200000000, -0.0102894100000000, 0.0017020900000000 ] - [ -0.0002403300000000, -0.0086184600000000, 0.0019019000000000 ] - [ -0.0004319700000000, -0.0092594800000000, 0.0017318700000000 ] - [ -0.0004261400000000, -0.0101660700000000, 0.0016812900000000 ] - [ -0.0004786000000000, -0.0101656600000000, 0.0017210600000000 ] - [ 0.0356325200000000, -0.0982489800000000, 0.0308805800000000 ] - [ 0.0025953100000000, -0.0019884300000000, 0.0008428600000000 ] - [ 0.0021527400000000, 0.0006469900000000, 0.0009090800000000 ] - [ 0.0021206300000000, 0.0005855100000000, 0.0008761500000000 ] - [ 0.0023180800000000, -0.0018688300000000, 0.0011167900000000 ] - [ 0.0025983200000000, -0.0005202400000000, 0.0009699500000000 ] - [ 0.0021212300000000, 0.0004770000000000, 0.0008804500000000 ] - [ 0.0021275100000000, 0.0004963100000000, 0.0008879800000000 ] - [ -0.0024674300000000, 0.0003722700000000, -0.0009893600000000 ] - [ -0.0023486400000000, 0.0004054500000000, -0.0009102400000000 ] - [ -0.0015013400000000, -0.0000312000000000, -0.0006003700000000 ] - [ -0.0014734400000000, 0.0000429900000000, -0.0004710900000000 ] - [ -0.0020111400000000, 0.0005841600000000, -0.0008208000000000 ] - [ -0.0017132400000000, 0.0005874100000000, -0.0007325300000000 ] - [ -0.0024356000000000, 0.0006922400000000, -0.0010645100000000 ] - [ -0.0018566300000000, 0.0007417900000000, -0.0006261600000000 ]- atom: 65 displacement: [ -0.0012856143420605, 0.0000000000000000, 0.0099170154665347 ] forces: - [ 0.0028147200000000, 0.0001557600000000, -0.0006629600000000 ] - [ 0.0031922000000000, 0.0000987400000000, -0.0003395000000000 ] - [ 0.0030095600000000, -0.0000202300000000, -0.0001104200000000 ] - [ 0.0030197800000000, -0.0000090600000000, -0.0000910300000000 ] - [ 0.0034822000000000, -0.0004112300000000, 0.0012818900000000 ] - [ 0.0060148700000000, 0.0018652600000000, 0.0023177800000000 ] - [ 0.0030524300000000, 0.0001020500000000, 0.0001050800000000 ] - [ 0.0030224500000000, 0.0000689200000000, 0.0001177800000000 ] - [ -0.0028087500000000, 0.0000735800000000, 0.0001849300000000 ] - [ -0.0031752400000000, 0.0000240500000000, 0.0001355700000000 ] - [ -0.0036122400000000, -0.0001142200000000, -0.0004285300000000 ] - [ -0.0028017200000000, 0.0000362400000000, 0.0005496500000000 ] - [ -0.0030117400000000, 0.0000306200000000, -0.0000852700000000 ] - [ -0.0030883300000000, 0.0000366900000000, -0.0000909900000000 ] - [ -0.0029994900000000, -0.0002392300000000, -0.0004991200000000 ] - [ -0.0031621500000000, -0.0001408100000000, -0.0003231500000000 ] - [ 0.0050513900000000, -0.0004968500000000, 0.0036075100000000 ] - [ 0.0048085400000000, -0.0014358800000000, 0.0037659100000000 ] - [ 0.0047374800000000, -0.0015046500000000, 0.0037988700000000 ] - [ 0.0047002700000000, -0.0014192600000000, 0.0036073400000000 ] - [ 0.0046895600000000, -0.0014986100000000, 0.0033290600000000 ] - [ 0.0047408000000000, -0.0014674400000000, 0.0032347600000000 ] - [ 0.0048395500000000, -0.0012795300000000, 0.0030449300000000 ] - [ 0.0046798600000000, -0.0013591000000000, 0.0031042700000000 ] - [ -0.0045228500000000, -0.0022597500000000, -0.0018515000000000 ] - [ -0.0050306000000000, -0.0012784100000000, -0.0035157500000000 ] - [ -0.0046992500000000, -0.0013760900000000, -0.0033702400000000 ] - [ -0.0047402600000000, -0.0013615300000000, -0.0033714800000000 ] - [ -0.0045420800000000, -0.0008543900000000, -0.0014629200000000 ] - [ -0.0047739500000000, -0.0013414700000000, -0.0035498500000000 ] - [ -0.0046924600000000, -0.0013329900000000, -0.0033592000000000 ] - [ -0.0047138300000000, -0.0014127000000000, -0.0033579400000000 ] - [ -0.0045831500000000, 0.0018110400000000, -0.0034001600000000 ] - [ -0.0050662200000000, 0.0016306500000000, -0.0035205800000000 ] - [ -0.0046512700000000, 0.0011973500000000, -0.0033547200000000 ] - [ -0.0047278400000000, 0.0012596700000000, -0.0033454200000000 ] - [ -0.0045976100000000, 0.0010059800000000, -0.0032141900000000 ] - [ -0.0051293700000000, 0.0010847700000000, -0.0037217900000000 ] - [ -0.0047534400000000, 0.0018065500000000, -0.0033820700000000 ] - [ -0.0047408100000000, 0.0015432600000000, -0.0034418300000000 ] - [ 0.0047597600000000, 0.0015378400000000, 0.0034162900000000 ] - [ 0.0047091500000000, 0.0014237900000000, 0.0034262600000000 ] - [ 0.0066399900000000, 0.0022809500000000, 0.0056410400000000 ] - [ 0.0032626700000000, 0.0017648600000000, 0.0038086500000000 ] - [ 0.0047038000000000, 0.0014315500000000, 0.0033193200000000 ] - [ 0.0047164100000000, 0.0014115400000000, 0.0033040500000000 ] - [ 0.0050313900000000, 0.0014130300000000, 0.0028060500000000 ] - [ 0.0042595600000000, 0.0015129700000000, 0.0028344200000000 ] - [ 0.0088221900000000, -0.0084755900000000, 0.0053655700000000 ] - [ -0.0024977900000000, -0.0003645500000000, 0.0015566900000000 ] - [ -0.0020194000000000, -0.0000600600000000, 0.0021220200000000 ] - [ -0.0019518000000000, -0.0000242900000000, 0.0020990300000000 ] - [ -0.0019521900000000, 0.0002023600000000, 0.0029998200000000 ] - [ -0.0017409100000000, 0.0000088900000000, 0.0027213000000000 ] - [ -0.0019309900000000, -0.0000371900000000, 0.0022691100000000 ] - [ -0.0019279100000000, -0.0000381000000000, 0.0022675100000000 ] - [ 0.0018407900000000, -0.0001712800000000, -0.0022157300000000 ] - [ 0.0020289700000000, -0.0000874200000000, -0.0021886500000000 ] - [ 0.0019240700000000, 0.0007128800000000, -0.0019762300000000 ] - [ 0.0019784700000000, 0.0001790900000000, -0.0021246600000000 ] - [ 0.0018891600000000, -0.0000803400000000, -0.0021604700000000 ] - [ 0.0020228700000000, 0.0001783800000000, -0.0021252900000000 ] - [ 0.0015662300000000, -0.0017861000000000, -0.0018577700000000 ] - [ 0.0021004400000000, -0.0002387300000000, -0.0019830600000000 ] - [ -0.0228773800000000, 0.0414282300000000, -0.0346787000000000 ] - [ -0.0001285200000000, 0.0088838400000000, 0.0010764000000000 ] - [ -0.0005474600000000, 0.0095887200000000, 0.0016373400000000 ] - [ -0.0004478500000000, 0.0096022400000000, 0.0016895600000000 ] - [ -0.0011426800000000, 0.0095867700000000, 0.0064937900000000 ] - [ -0.0000497000000000, 0.0097917200000000, 0.0020313600000000 ] - [ -0.0003881500000000, 0.0096218400000000, 0.0017749100000000 ] - [ -0.0003675200000000, 0.0096708200000000, 0.0017996000000000 ] - [ 0.0004429600000000, 0.0094637900000000, -0.0015356100000000 ] - [ 0.0006285700000000, 0.0095185700000000, -0.0016086900000000 ] - [ 0.0005519000000000, 0.0100893100000000, -0.0015228000000000 ] - [ 0.0005932600000000, 0.0099451000000000, -0.0016133100000000 ] - [ 0.0005729700000000, 0.0097565700000000, -0.0019334900000000 ] - [ 0.0007885000000000, 0.0102580500000000, -0.0014202800000000 ] - [ 0.0000709500000000, 0.0091399000000000, -0.0019984600000000 ] - [ 0.0010458300000000, 0.0092717400000000, -0.0013826300000000 ] - [ 0.0004455600000000, -0.0097429400000000, -0.0017104000000000 ] - [ 0.0004424100000000, -0.0097377800000000, -0.0017089000000000 ] - [ 0.0014355100000000, -0.0090853600000000, -0.0017033700000000 ] - [ 0.0001221800000000, -0.0091432100000000, -0.0015805700000000 ] - [ 0.0004674200000000, -0.0096874900000000, -0.0017146000000000 ] - [ 0.0003023000000000, -0.0094505600000000, -0.0019285100000000 ] - [ -0.0006071400000000, -0.0105429000000000, -0.0018504500000000 ] - [ 0.0008364600000000, -0.0101572700000000, -0.0015865600000000 ] - [ 0.0002928900000000, -0.0098575000000000, -0.0048496500000000 ] - [ -0.0006213000000000, -0.0095383300000000, 0.0007460200000000 ] - [ -0.0006226700000000, -0.0097608600000000, 0.0013638200000000 ] - [ -0.0004777000000000, -0.0097076700000000, 0.0016381100000000 ] - [ -0.0002176000000000, -0.0095248800000000, 0.0013873500000000 ] - [ -0.0001751200000000, -0.0096723400000000, 0.0019809300000000 ] - [ -0.0004172400000000, -0.0097262500000000, 0.0018825500000000 ] - [ -0.0004071600000000, -0.0096800500000000, 0.0018904400000000 ] - [ 0.0103165700000000, -0.0257713600000000, 0.0274998600000000 ] - [ 0.0022502000000000, 0.0006553300000000, 0.0012841900000000 ] - [ 0.0023234100000000, 0.0001241300000000, 0.0009503000000000 ] - [ 0.0021929300000000, 0.0000600200000000, 0.0008844000000000 ] - [ 0.0015282900000000, 0.0002932000000000, 0.0011765000000000 ] - [ 0.0017921200000000, 0.0000234300000000, 0.0007218000000000 ] - [ 0.0020725400000000, 0.0000192000000000, 0.0008676000000000 ] - [ 0.0020385500000000, 0.0000120800000000, 0.0008686200000000 ] - [ -0.0021142100000000, 0.0001784100000000, -0.0008327500000000 ] - [ -0.0021625900000000, 0.0000117500000000, -0.0009026300000000 ] - [ -0.0020616400000000, -0.0002548700000000, -0.0009399500000000 ] - [ -0.0024080400000000, -0.0003406300000000, -0.0007644700000000 ] - [ -0.0021521900000000, 0.0001137600000000, -0.0008624800000000 ] - [ -0.0024728300000000, -0.0002378500000000, -0.0009524300000000 ] - [ -0.0019575800000000, 0.0004048900000000, -0.0007174000000000 ] - [ -0.0021959500000000, 0.0001944500000000, -0.0010063600000000 ]- atom: 65 displacement: [ 0.0012856143420605, 0.0000000000000000, -0.0099170154665347 ] forces: - [ 0.0032485000000000, -0.0001603300000000, 0.0006391000000000 ] - [ 0.0028612100000000, -0.0001078900000000, 0.0003203800000000 ] - [ 0.0030521600000000, 0.0000215000000000, 0.0000906300000000 ] - [ 0.0030418900000000, 0.0000102700000000, 0.0000716400000000 ] - [ 0.0025755400000000, 0.0004068000000000, -0.0012836300000000 ] - [ 0.0000950000000000, -0.0018457300000000, -0.0023358700000000 ] - [ 0.0030097400000000, -0.0000999800000000, -0.0001224300000000 ] - [ 0.0030388500000000, -0.0000662100000000, -0.0001362300000000 ] - [ -0.0032497500000000, -0.0000667500000000, -0.0001612000000000 ] - [ -0.0028870900000000, -0.0000218900000000, -0.0001159000000000 ] - [ -0.0024542200000000, 0.0001371300000000, 0.0004323500000000 ] - [ -0.0032598100000000, -0.0000381900000000, -0.0005232800000000 ] - [ -0.0030501600000000, -0.0000302700000000, 0.0001022000000000 ] - [ -0.0029739800000000, -0.0000364500000000, 0.0001080600000000 ] - [ -0.0030637400000000, 0.0002470500000000, 0.0005157100000000 ] - [ -0.0029016200000000, 0.0001418400000000, 0.0003407700000000 ] - [ 0.0043643300000000, -0.0022904200000000, 0.0031281000000000 ] - [ 0.0046248400000000, -0.0013594300000000, 0.0029723700000000 ] - [ 0.0046929200000000, -0.0012917000000000, 0.0029422100000000 ] - [ 0.0047257400000000, -0.0013737200000000, 0.0031335700000000 ] - [ 0.0047376000000000, -0.0012995800000000, 0.0034102500000000 ] - [ 0.0046870500000000, -0.0013287400000000, 0.0035058800000000 ] - [ 0.0045895600000000, -0.0015124600000000, 0.0036910500000000 ] - [ 0.0047468100000000, -0.0014335500000000, 0.0036324900000000 ] - [ -0.0048830700000000, -0.0005384000000000, -0.0050774100000000 ] - [ -0.0044023100000000, -0.0015161200000000, -0.0032292100000000 ] - [ -0.0047279300000000, -0.0014164300000000, -0.0033672900000000 ] - [ -0.0046870100000000, -0.0014310000000000, -0.0033656600000000 ] - [ -0.0049136500000000, -0.0019487700000000, -0.0050997900000000 ] - [ -0.0046513100000000, -0.0014555700000000, -0.0031853500000000 ] - [ -0.0047352000000000, -0.0014585000000000, -0.0033768700000000 ] - [ -0.0047129700000000, -0.0013793000000000, -0.0033784900000000 ] - [ -0.0048386600000000, 0.0009824700000000, -0.0033507900000000 ] - [ -0.0043623400000000, 0.0011616500000000, -0.0032217200000000 ] - [ -0.0047753000000000, 0.0015961500000000, -0.0033842500000000 ] - [ -0.0047001300000000, 0.0015348000000000, -0.0033939400000000 ] - [ -0.0048319100000000, 0.0017837500000000, -0.0035139200000000 ] - [ -0.0042953100000000, 0.0017073500000000, -0.0030136400000000 ] - [ -0.0046739200000000, 0.0009943600000000, -0.0033567300000000 ] - [ -0.0046882300000000, 0.0012534600000000, -0.0032981300000000 ] - [ 0.0046679300000000, 0.0012580300000000, 0.0033207800000000 ] - [ 0.0047189900000000, 0.0013722800000000, 0.0033104400000000 ] - [ 0.0027682600000000, 0.0005060700000000, 0.0011047600000000 ] - [ 0.0061850900000000, 0.0010179000000000, 0.0029433500000000 ] - [ 0.0047239400000000, 0.0013638300000000, 0.0034178400000000 ] - [ 0.0047109400000000, 0.0013838800000000, 0.0034335200000000 ] - [ 0.0044068400000000, 0.0013841300000000, 0.0039268200000000 ] - [ 0.0051564100000000, 0.0012813800000000, 0.0038987000000000 ] - [ -0.0127299800000000, 0.0084869600000000, -0.0009655100000000 ] - [ -0.0013724700000000, 0.0003650500000000, 0.0027759900000000 ] - [ -0.0018589300000000, 0.0000601300000000, 0.0022113500000000 ] - [ -0.0019233800000000, 0.0000211900000000, 0.0022343400000000 ] - [ -0.0019322600000000, -0.0001922900000000, 0.0013297900000000 ] - [ -0.0021358000000000, -0.0000063300000000, 0.0016056400000000 ] - [ -0.0019448700000000, 0.0000354700000000, 0.0020648000000000 ] - [ -0.0019472400000000, 0.0000356300000000, 0.0020662900000000 ] - [ 0.0020347600000000, 0.0001685700000000, -0.0021142400000000 ] - [ 0.0018470100000000, 0.0000865700000000, -0.0021426900000000 ] - [ 0.0019537300000000, -0.0007143400000000, -0.0023512000000000 ] - [ 0.0019040100000000, -0.0001815400000000, -0.0022020600000000 ] - [ 0.0019871200000000, 0.0000769900000000, -0.0021751000000000 ] - [ 0.0018511500000000, -0.0001792700000000, -0.0022103600000000 ] - [ 0.0023024700000000, 0.0017623000000000, -0.0024731400000000 ] - [ 0.0017772500000000, 0.0002406400000000, -0.0023503200000000 ] - [ 0.0221200500000000, -0.0220811300000000, 0.0377806000000000 ] - [ -0.0007408200000000, 0.0104550400000000, 0.0023911700000000 ] - [ -0.0003201500000000, 0.0097468300000000, 0.0018327100000000 ] - [ -0.0004201700000000, 0.0097347900000000, 0.0017803700000000 ] - [ 0.0002708000000000, 0.0097760200000000, -0.0030254500000000 ] - [ -0.0008167500000000, 0.0095516800000000, 0.0014400800000000 ] - [ -0.0004792200000000, 0.0097152700000000, 0.0016956000000000 ] - [ -0.0004996300000000, 0.0096665500000000, 0.0016707700000000 ] - [ 0.0004254300000000, 0.0098730500000000, -0.0019314500000000 ] - [ 0.0002387700000000, 0.0098191400000000, -0.0018598500000000 ] - [ 0.0003184200000000, 0.0092512200000000, -0.0019466400000000 ] - [ 0.0002774900000000, 0.0093935700000000, -0.0018548500000000 ] - [ 0.0002968600000000, 0.0095812900000000, -0.0015411000000000 ] - [ 0.0000753700000000, 0.0090784100000000, -0.0020547100000000 ] - [ 0.0007912400000000, 0.0101942400000000, -0.0014768700000000 ] - [ -0.0001660800000000, 0.0100637800000000, -0.0020817400000000 ] - [ 0.0004236000000000, -0.0095994400000000, -0.0017587200000000 ] - [ 0.0004264600000000, -0.0096040100000000, -0.0017600900000000 ] - [ -0.0005782500000000, -0.0102577900000000, -0.0017543700000000 ] - [ 0.0007499500000000, -0.0102001300000000, -0.0018857100000000 ] - [ 0.0004000100000000, -0.0096549000000000, -0.0017554000000000 ] - [ 0.0005610900000000, -0.0098951000000000, -0.0015442100000000 ] - [ 0.0014592300000000, -0.0088021400000000, -0.0016198400000000 ] - [ 0.0000378200000000, -0.0091863900000000, -0.0018798300000000 ] - [ -0.0011539500000000, -0.0096230800000000, 0.0083244700000000 ] - [ -0.0002497100000000, -0.0097983400000000, 0.0027206900000000 ] - [ -0.0002496000000000, -0.0095851800000000, 0.0021028900000000 ] - [ -0.0003893900000000, -0.0096343700000000, 0.0018325400000000 ] - [ -0.0006484200000000, -0.0098038000000000, 0.0020845000000000 ] - [ -0.0006937200000000, -0.0096634600000000, 0.0014895100000000 ] - [ -0.0004507100000000, -0.0096168500000000, 0.0015896000000000 ] - [ -0.0004604500000000, -0.0096621100000000, 0.0015816100000000 ] - [ -0.0061620100000000, 0.0259257400000000, -0.0254407300000000 ] - [ 0.0020142300000000, -0.0006535500000000, 0.0004878000000000 ] - [ 0.0019442500000000, -0.0001195800000000, 0.0008286100000000 ] - [ 0.0020709100000000, -0.0000578600000000, 0.0008918100000000 ] - [ 0.0027426200000000, -0.0003219600000000, 0.0006073800000000 ] - [ 0.0024752300000000, -0.0000249800000000, 0.0010538900000000 ] - [ 0.0021911800000000, -0.0000168300000000, 0.0009092100000000 ] - [ 0.0022244000000000, -0.0000102100000000, 0.0009080800000000 ] - [ -0.0021507400000000, -0.0001761900000000, -0.0009443700000000 ] - [ -0.0021028700000000, -0.0000100600000000, -0.0008742800000000 ] - [ -0.0022055700000000, 0.0002558400000000, -0.0008390900000000 ] - [ -0.0018570300000000, 0.0003479600000000, -0.0010173500000000 ] - [ -0.0021108600000000, -0.0001107800000000, -0.0009142800000000 ] - [ -0.0017876300000000, 0.0002410100000000, -0.0008225800000000 ] - [ -0.0022995600000000, -0.0004044900000000, -0.0010559800000000 ] - [ -0.0020652500000000, -0.0002012100000000, -0.0007691600000000 ]- atom: 97 displacement: [ 0.0099991665817060, 0.0000000000000000, 0.0001291033357172 ] forces: - [ 0.0040092600000000, 0.0000000000000000, 0.0026230400000000 ] - [ 0.0031437800000000, 0.0000000000000000, 0.0002152100000000 ] - [ 0.0030440900000000, 0.0000000000000000, 0.0000761600000000 ] - [ 0.0030464000000000, 0.0000000000000000, 0.0000528000000000 ] - [ 0.0065387900000000, 0.0000000000000000, -0.0066501800000000 ] - [ 0.0083368900000000, 0.0000000000000000, 0.0035226300000000 ] - [ 0.0030157200000000, 0.0000000000000000, -0.0000979500000000 ] - [ 0.0030230400000000, 0.0000000000000000, -0.0001037400000000 ] - [ -0.0020302500000000, 0.0015406000000000, 0.0008860600000000 ] - [ -0.0030889800000000, -0.0000482800000000, -0.0001880700000000 ] - [ -0.0020302500000000, -0.0015406000000000, 0.0008860600000000 ] - [ -0.0030889800000000, 0.0000482800000000, -0.0001880700000000 ] - [ -0.0029511100000000, -0.0001597700000000, 0.0001651100000000 ] - [ -0.0029659500000000, -0.0001526700000000, 0.0001196200000000 ] - [ -0.0029511100000000, 0.0001597700000000, 0.0001651100000000 ] - [ -0.0029659500000000, 0.0001526700000000, 0.0001196200000000 ] - [ 0.0031125400000000, -0.0059459600000000, 0.0012981000000000 ] - [ 0.0053368300000000, -0.0011800000000000, 0.0032749700000000 ] - [ 0.0045766000000000, -0.0013682700000000, 0.0031115300000000 ] - [ 0.0048023600000000, -0.0013956000000000, 0.0031996500000000 ] - [ 0.0045280200000000, -0.0015414000000000, 0.0036414600000000 ] - [ 0.0049442500000000, -0.0014167900000000, 0.0037023000000000 ] - [ 0.0046977500000000, -0.0013935800000000, 0.0035351100000000 ] - [ 0.0047076400000000, -0.0013709700000000, 0.0035462000000000 ] - [ -0.0063720200000000, -0.0005668600000000, -0.0053502200000000 ] - [ -0.0039813400000000, -0.0007958700000000, -0.0032196600000000 ] - [ -0.0047410900000000, -0.0013996200000000, -0.0034302000000000 ] - [ -0.0046999500000000, -0.0014870500000000, -0.0033732100000000 ] - [ -0.0053283300000000, -0.0015066300000000, -0.0013929800000000 ] - [ -0.0045173800000000, -0.0012885700000000, -0.0032260900000000 ] - [ -0.0047565300000000, -0.0012631900000000, -0.0032723700000000 ] - [ -0.0046277800000000, -0.0013366100000000, -0.0032831300000000 ] - [ -0.0063720200000000, 0.0005668600000000, -0.0053502200000000 ] - [ -0.0039813400000000, 0.0007958700000000, -0.0032196600000000 ] - [ -0.0047410900000000, 0.0013996200000000, -0.0034302000000000 ] - [ -0.0046999500000000, 0.0014870500000000, -0.0033732100000000 ] - [ -0.0053283300000000, 0.0015066300000000, -0.0013929800000000 ] - [ -0.0045173800000000, 0.0012885700000000, -0.0032260900000000 ] - [ -0.0047565300000000, 0.0012631900000000, -0.0032723700000000 ] - [ -0.0046277800000000, 0.0013366100000000, -0.0032831300000000 ] - [ 0.0045766000000000, 0.0013682700000000, 0.0031115300000000 ] - [ 0.0048023600000000, 0.0013956000000000, 0.0031996500000000 ] - [ 0.0031125400000000, 0.0059459600000000, 0.0012981000000000 ] - [ 0.0053368300000000, 0.0011800000000000, 0.0032749700000000 ] - [ 0.0046977500000000, 0.0013935800000000, 0.0035351100000000 ] - [ 0.0047076400000000, 0.0013709700000000, 0.0035462000000000 ] - [ 0.0045280200000000, 0.0015414000000000, 0.0036414600000000 ] - [ 0.0049442500000000, 0.0014167900000000, 0.0037023000000000 ] - [ 0.0807270800000000, 0.0000000000000000, 0.0614063000000000 ] - [ -0.0029719900000000, 0.0000000000000000, 0.0020520700000000 ] - [ -0.0017882000000000, 0.0000000000000000, 0.0022250900000000 ] - [ -0.0019399600000000, 0.0000000000000000, 0.0022189100000000 ] - [ -0.0006548900000000, 0.0000000000000000, 0.0015916500000000 ] - [ -0.0022722200000000, 0.0000000000000000, 0.0015506900000000 ] - [ -0.0019416900000000, 0.0000000000000000, 0.0020595600000000 ] - [ -0.0019465900000000, 0.0000000000000000, 0.0020614200000000 ] - [ 0.0020555400000000, 0.0001995400000000, -0.0018160200000000 ] - [ 0.0020004300000000, 0.0003955100000000, -0.0019248900000000 ] - [ 0.0020555400000000, -0.0001995400000000, -0.0018160200000000 ] - [ 0.0020004300000000, -0.0003955100000000, -0.0019248900000000 ] - [ 0.0020659500000000, -0.0002558100000000, -0.0023647300000000 ] - [ 0.0018874600000000, 0.0001650000000000, -0.0022890600000000 ] - [ 0.0020659500000000, 0.0002558100000000, -0.0023647300000000 ] - [ 0.0018874600000000, -0.0001650000000000, -0.0022890600000000 ] - [ 0.0330509600000000, -0.0258826700000000, 0.0148628000000000 ] - [ -0.0016978600000000, 0.0092187700000000, 0.0016962600000000 ] - [ -0.0001832100000000, 0.0096515100000000, 0.0019584500000000 ] - [ -0.0004266500000000, 0.0096807500000000, 0.0017974300000000 ] - [ -0.0002429600000000, 0.0094793000000000, 0.0011535500000000 ] - [ -0.0013129400000000, 0.0092031700000000, 0.0012763400000000 ] - [ -0.0004743900000000, 0.0096800200000000, 0.0016703500000000 ] - [ -0.0004517400000000, 0.0096736800000000, 0.0016394800000000 ] - [ 0.0007157100000000, 0.0102970500000000, -0.0016257700000000 ] - [ 0.0005437300000000, 0.0103310000000000, -0.0019969400000000 ] - [ 0.0005123400000000, 0.0093316700000000, -0.0017048800000000 ] - [ 0.0003921700000000, 0.0094536900000000, -0.0017707300000000 ] - [ 0.0011205300000000, 0.0093636900000000, -0.0014748500000000 ] - [ 0.0002513200000000, 0.0099520200000000, -0.0018254400000000 ] - [ 0.0005900100000000, 0.0097922100000000, -0.0017352000000000 ] - [ -0.0003126600000000, 0.0100870700000000, -0.0021766100000000 ] - [ 0.0005123400000000, -0.0093316700000000, -0.0017048800000000 ] - [ 0.0003921700000000, -0.0094536900000000, -0.0017707300000000 ] - [ 0.0007157100000000, -0.0102970500000000, -0.0016257700000000 ] - [ 0.0005437300000000, -0.0103310000000000, -0.0019969400000000 ] - [ 0.0005900100000000, -0.0097922100000000, -0.0017352000000000 ] - [ -0.0003126600000000, -0.0100870700000000, -0.0021766100000000 ] - [ 0.0011205300000000, -0.0093636900000000, -0.0014748500000000 ] - [ 0.0002513200000000, -0.0099520200000000, -0.0018254400000000 ] - [ 0.0330509600000000, 0.0258826700000000, 0.0148628000000000 ] - [ -0.0016978600000000, -0.0092187700000000, 0.0016962600000000 ] - [ -0.0001832100000000, -0.0096515100000000, 0.0019584500000000 ] - [ -0.0004266500000000, -0.0096807500000000, 0.0017974300000000 ] - [ -0.0002429600000000, -0.0094793000000000, 0.0011535500000000 ] - [ -0.0013129400000000, -0.0092031700000000, 0.0012763400000000 ] - [ -0.0004743900000000, -0.0096800200000000, 0.0016703500000000 ] - [ -0.0004517400000000, -0.0096736800000000, 0.0016394800000000 ] - [ -0.1529090400000000, 0.0000000000000000, -0.0799629400000000 ] - [ 0.0030165900000000, 0.0000000000000000, 0.0017304200000000 ] - [ 0.0018673600000000, 0.0000000000000000, 0.0007975700000000 ] - [ 0.0020817600000000, 0.0000000000000000, 0.0008928800000000 ] - [ 0.0017566000000000, 0.0000000000000000, 0.0002199400000000 ] - [ 0.0026403800000000, 0.0000000000000000, 0.0012010800000000 ] - [ 0.0022011700000000, 0.0000000000000000, 0.0009211100000000 ] - [ 0.0022102200000000, 0.0000000000000000, 0.0009100300000000 ] - [ -0.0024445600000000, -0.0004917000000000, -0.0011900100000000 ] - [ -0.0021573300000000, -0.0004749200000000, -0.0010789700000000 ] - [ -0.0024445600000000, 0.0004917000000000, -0.0011900100000000 ] - [ -0.0021573300000000, 0.0004749200000000, -0.0010789700000000 ] - [ -0.0022357400000000, 0.0001377100000000, -0.0008529700000000 ] - [ -0.0020086800000000, -0.0003153000000000, -0.0007286800000000 ] - [ -0.0022357400000000, -0.0001377100000000, -0.0008529700000000 ] - [ -0.0020086800000000, 0.0003153000000000, -0.0007286800000000 ]- atom: 97 displacement: [ -0.0099991665817060, 0.0000000000000000, -0.0001291033357172 ] forces: - [ 0.0020554800000000, 0.0000000000000000, -0.0026216900000000 ] - [ 0.0029166400000000, 0.0000000000000000, -0.0002362800000000 ] - [ 0.0030171700000000, 0.0000000000000000, -0.0000958800000000 ] - [ 0.0030155200000000, 0.0000000000000000, -0.0000723700000000 ] - [ -0.0004917900000000, 0.0000000000000000, 0.0066690200000000 ] - [ -0.0022324900000000, 0.0000000000000000, -0.0034893200000000 ] - [ 0.0030459100000000, 0.0000000000000000, 0.0000803500000000 ] - [ 0.0030386900000000, 0.0000000000000000, 0.0000858800000000 ] - [ -0.0040343700000000, -0.0015699000000000, -0.0008755100000000 ] - [ -0.0029746400000000, 0.0000515300000000, 0.0002102800000000 ] - [ -0.0040343700000000, 0.0015699000000000, -0.0008755100000000 ] - [ -0.0029746400000000, -0.0000515300000000, 0.0002102800000000 ] - [ -0.0031108300000000, 0.0001596000000000, -0.0001481600000000 ] - [ -0.0030968000000000, 0.0001532000000000, -0.0001031100000000 ] - [ -0.0031108300000000, -0.0001596000000000, -0.0001481600000000 ] - [ -0.0030968000000000, -0.0001532000000000, -0.0001031100000000 ] - [ 0.0063150200000000, 0.0031881800000000, 0.0054392900000000 ] - [ 0.0040751400000000, -0.0016121400000000, 0.0034692900000000 ] - [ 0.0048529500000000, -0.0014272800000000, 0.0036286100000000 ] - [ 0.0046243600000000, -0.0013988600000000, 0.0035401700000000 ] - [ 0.0049004200000000, -0.0012551300000000, 0.0030959800000000 ] - [ 0.0044819100000000, -0.0013769600000000, 0.0030324600000000 ] - [ 0.0047294700000000, -0.0014004600000000, 0.0032017100000000 ] - [ 0.0047201200000000, -0.0014231600000000, 0.0031899400000000 ] - [ -0.0030567200000000, -0.0022274800000000, -0.0013772900000000 ] - [ -0.0054388300000000, -0.0019894800000000, -0.0035195600000000 ] - [ -0.0046860300000000, -0.0013938000000000, -0.0033076600000000 ] - [ -0.0047276500000000, -0.0013066600000000, -0.0033645900000000 ] - [ -0.0040899500000000, -0.0012880900000000, -0.0053637400000000 ] - [ -0.0049113100000000, -0.0015070700000000, -0.0035099400000000 ] - [ -0.0046697100000000, -0.0015322600000000, -0.0034668700000000 ] - [ -0.0048012700000000, -0.0014594100000000, -0.0034549300000000 ] - [ -0.0030567200000000, 0.0022274800000000, -0.0013772900000000 ] - [ -0.0054388300000000, 0.0019894800000000, -0.0035195600000000 ] - [ -0.0046860300000000, 0.0013938000000000, -0.0033076600000000 ] - [ -0.0047276500000000, 0.0013066600000000, -0.0033645900000000 ] - [ -0.0040899500000000, 0.0012880900000000, -0.0053637400000000 ] - [ -0.0049113100000000, 0.0015070700000000, -0.0035099400000000 ] - [ -0.0046697100000000, 0.0015322600000000, -0.0034668700000000 ] - [ -0.0048012700000000, 0.0014594100000000, -0.0034549300000000 ] - [ 0.0048529500000000, 0.0014272800000000, 0.0036286100000000 ] - [ 0.0046243600000000, 0.0013988600000000, 0.0035401700000000 ] - [ 0.0063150200000000, -0.0031881800000000, 0.0054392900000000 ] - [ 0.0040751400000000, 0.0016121400000000, 0.0034692900000000 ] - [ 0.0047294700000000, 0.0014004600000000, 0.0032017100000000 ] - [ 0.0047201200000000, 0.0014231600000000, 0.0031899400000000 ] - [ 0.0049004200000000, 0.0012551300000000, 0.0030959800000000 ] - [ 0.0044819100000000, 0.0013769600000000, 0.0030324600000000 ] - [ -0.0878429400000000, 0.0000000000000000, -0.0606922500000000 ] - [ -0.0008942400000000, 0.0000000000000000, 0.0022847400000000 ] - [ -0.0020892200000000, 0.0000000000000000, 0.0021072500000000 ] - [ -0.0019357800000000, 0.0000000000000000, 0.0021140300000000 ] - [ -0.0032201900000000, 0.0000000000000000, 0.0027338600000000 ] - [ -0.0016033800000000, 0.0000000000000000, 0.0027831900000000 ] - [ -0.0019341700000000, 0.0000000000000000, 0.0022740400000000 ] - [ -0.0019296100000000, 0.0000000000000000, 0.0022724900000000 ] - [ 0.0018202200000000, -0.0002057400000000, -0.0025179800000000 ] - [ 0.0018762200000000, -0.0003923100000000, -0.0024048700000000 ] - [ 0.0018202200000000, 0.0002057400000000, -0.0025179800000000 ] - [ 0.0018762200000000, 0.0003923100000000, -0.0024048700000000 ] - [ 0.0018066900000000, 0.0002539000000000, -0.0019683500000000 ] - [ 0.0019948700000000, -0.0001626400000000, -0.0020403900000000 ] - [ 0.0018066900000000, -0.0002539000000000, -0.0019683500000000 ] - [ 0.0019948700000000, 0.0001626400000000, -0.0020403900000000 ] - [ -0.0340539100000000, 0.0445418900000000, -0.0111421000000000 ] - [ 0.0008557900000000, 0.0101321200000000, 0.0017791000000000 ] - [ -0.0006891600000000, 0.0096885700000000, 0.0015090000000000 ] - [ -0.0004403900000000, 0.0096582300000000, 0.0016727100000000 ] - [ -0.0006241300000000, 0.0098596000000000, 0.0023212000000000 ] - [ 0.0004474500000000, 0.0101367100000000, 0.0021976700000000 ] - [ -0.0003928600000000, 0.0096591500000000, 0.0018011000000000 ] - [ -0.0004154900000000, 0.0096657400000000, 0.0018320500000000 ] - [ 0.0001522300000000, 0.0090396300000000, -0.0018426800000000 ] - [ 0.0003151800000000, 0.0090071700000000, -0.0014744300000000 ] - [ 0.0003551900000000, 0.0100089400000000, -0.0017636800000000 ] - [ 0.0004765400000000, 0.0098872500000000, -0.0016992800000000 ] - [ -0.0002576800000000, 0.0099722900000000, -0.0020028700000000 ] - [ 0.0006211500000000, 0.0094013900000000, -0.0016426500000000 ] - [ 0.0002755400000000, 0.0095487100000000, -0.0017350400000000 ] - [ 0.0011887100000000, 0.0092485400000000, -0.0012895200000000 ] - [ 0.0003551900000000, -0.0100089400000000, -0.0017636800000000 ] - [ 0.0004765400000000, -0.0098872500000000, -0.0016992800000000 ] - [ 0.0001522300000000, -0.0090396300000000, -0.0018426800000000 ] - [ 0.0003151800000000, -0.0090071700000000, -0.0014744300000000 ] - [ 0.0002755400000000, -0.0095487100000000, -0.0017350400000000 ] - [ 0.0011887100000000, -0.0092485400000000, -0.0012895200000000 ] - [ -0.0002576800000000, -0.0099722900000000, -0.0020028700000000 ] - [ 0.0006211500000000, -0.0094013900000000, -0.0016426500000000 ] - [ -0.0340539100000000, -0.0445418900000000, -0.0111421000000000 ] - [ 0.0008557900000000, -0.0101321200000000, 0.0017791000000000 ] - [ -0.0006891600000000, -0.0096885700000000, 0.0015090000000000 ] - [ -0.0004403900000000, -0.0096582300000000, 0.0016727100000000 ] - [ -0.0006241300000000, -0.0098596000000000, 0.0023212000000000 ] - [ 0.0004474500000000, -0.0101367100000000, 0.0021976700000000 ] - [ -0.0003928600000000, -0.0096591500000000, 0.0018011000000000 ] - [ -0.0004154900000000, -0.0096657400000000, 0.0018320500000000 ] - [ 0.1605947000000000, 0.0000000000000000, 0.0847475500000000 ] - [ 0.0012436000000000, 0.0000000000000000, 0.0000365700000000 ] - [ 0.0024017300000000, 0.0000000000000000, 0.0009813800000000 ] - [ 0.0021820000000000, 0.0000000000000000, 0.0008832400000000 ] - [ 0.0025046200000000, 0.0000000000000000, 0.0015569000000000 ] - [ 0.0016221700000000, 0.0000000000000000, 0.0005755800000000 ] - [ 0.0020620400000000, 0.0000000000000000, 0.0008554600000000 ] - [ 0.0020527700000000, 0.0000000000000000, 0.0008666700000000 ] - [ -0.0018187500000000, 0.0004943400000000, -0.0005877200000000 ] - [ -0.0021077800000000, 0.0004760100000000, -0.0006980100000000 ] - [ -0.0018187500000000, -0.0004943400000000, -0.0005877200000000 ] - [ -0.0021077800000000, -0.0004760100000000, -0.0006980100000000 ] - [ -0.0020231000000000, -0.0001336500000000, -0.0009231600000000 ] - [ -0.0022534200000000, 0.0003124700000000, -0.0010466700000000 ] - [ -0.0020231000000000, 0.0001336500000000, -0.0009231600000000 ] - [ -0.0022534200000000, -0.0003124700000000, -0.0010466700000000 ]- atom: 97 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0030335800000000, -0.0002115200000000, 0.0000015100000000 ] - [ 0.0030309200000000, -0.0008171200000000, -0.0000074200000000 ] - [ 0.0030307600000000, 0.0003430600000000, -0.0000094100000000 ] - [ 0.0030309300000000, 0.0003249000000000, -0.0000094700000000 ] - [ 0.0030450700000000, -0.0027392900000000, -0.0000266900000000 ] - [ 0.0030415700000000, -0.0074825500000000, -0.0000041300000000 ] - [ 0.0030309600000000, 0.0004236700000000, -0.0000093000000000 ] - [ 0.0030305400000000, 0.0004530100000000, -0.0000096000000000 ] - [ -0.0026714100000000, 0.0028890600000000, 0.0008318700000000 ] - [ -0.0031264500000000, 0.0002921800000000, 0.0000230300000000 ] - [ -0.0033969300000000, 0.0029214200000000, -0.0008281300000000 ] - [ -0.0029381100000000, 0.0002890800000000, -0.0000040300000000 ] - [ -0.0029568800000000, 0.0002277600000000, -0.0001401400000000 ] - [ -0.0030447600000000, 0.0000484400000000, -0.0001477700000000 ] - [ -0.0031042000000000, 0.0002276200000000, 0.0001598900000000 ] - [ -0.0030177500000000, 0.0000480000000000, 0.0001659300000000 ] - [ -0.0002026500000000, 0.0015449200000000, 0.0003579400000000 ] - [ 0.0081430700000000, -0.0011980600000000, 0.0023501700000000 ] - [ 0.0047028300000000, -0.0010319500000000, 0.0034487800000000 ] - [ 0.0045904900000000, -0.0009533000000000, 0.0034362500000000 ] - [ 0.0043921600000000, -0.0015953000000000, 0.0035671500000000 ] - [ 0.0050772900000000, -0.0016177900000000, 0.0036749100000000 ] - [ 0.0047274000000000, -0.0010819200000000, 0.0032466100000000 ] - [ 0.0047214300000000, -0.0011116300000000, 0.0032708900000000 ] - [ -0.0047330200000000, -0.0003567900000000, 0.0016994700000000 ] - [ -0.0049899300000000, -0.0022912200000000, -0.0033255100000000 ] - [ -0.0047163500000000, -0.0009760300000000, -0.0033805900000000 ] - [ -0.0047452500000000, -0.0010592500000000, -0.0033266100000000 ] - [ -0.0037943800000000, -0.0011136100000000, -0.0072240600000000 ] - [ -0.0045802300000000, -0.0019588000000000, -0.0033605400000000 ] - [ -0.0046991100000000, -0.0009262400000000, -0.0032880800000000 ] - [ -0.0046754100000000, -0.0010081900000000, -0.0033102900000000 ] - [ -0.0046918500000000, 0.0024249400000000, -0.0084664500000000 ] - [ -0.0044297500000000, 0.0004936000000000, -0.0034124200000000 ] - [ -0.0047111800000000, 0.0018175100000000, -0.0033568200000000 ] - [ -0.0046820400000000, 0.0017341400000000, -0.0034111500000000 ] - [ -0.0056388500000000, 0.0016917300000000, 0.0004877900000000 ] - [ -0.0048412300000000, 0.0008413300000000, -0.0033724500000000 ] - [ -0.0047272700000000, 0.0018682200000000, -0.0034519600000000 ] - [ -0.0047543000000000, 0.0017880100000000, -0.0034281000000000 ] - [ 0.0047269800000000, 0.0017633800000000, 0.0032901900000000 ] - [ 0.0048358600000000, 0.0018401900000000, 0.0033030200000000 ] - [ 0.0095726400000000, 0.0042966600000000, 0.0063636000000000 ] - [ 0.0012778700000000, 0.0015890600000000, 0.0043907600000000 ] - [ 0.0046993500000000, 0.0017126600000000, 0.0034915700000000 ] - [ 0.0047065600000000, 0.0016830700000000, 0.0034658400000000 ] - [ 0.0050341500000000, 0.0011994500000000, 0.0031710400000000 ] - [ 0.0043517900000000, 0.0011738000000000, 0.0030646100000000 ] - [ -0.0016304900000000, 0.0184730200000000, 0.0024434700000000 ] - [ -0.0019445700000000, 0.0009977100000000, 0.0021706400000000 ] - [ -0.0019381800000000, -0.0006310200000000, 0.0021663200000000 ] - [ -0.0019375800000000, -0.0005958500000000, 0.0021667800000000 ] - [ -0.0019312100000000, 0.0012156600000000, 0.0021644800000000 ] - [ -0.0019415300000000, 0.0003705800000000, 0.0021582700000000 ] - [ -0.0019375600000000, -0.0003691000000000, 0.0021668300000000 ] - [ -0.0019378400000000, -0.0004253400000000, 0.0021672200000000 ] - [ 0.0022260900000000, -0.0003822700000000, -0.0016573500000000 ] - [ 0.0016531500000000, -0.0001655700000000, -0.0013611300000000 ] - [ 0.0016474400000000, -0.0003820800000000, -0.0026750900000000 ] - [ 0.0022258400000000, -0.0001699100000000, -0.0029677100000000 ] - [ 0.0020433300000000, -0.0009651400000000, -0.0023253100000000 ] - [ 0.0015717200000000, -0.0004561400000000, -0.0025808100000000 ] - [ 0.0018295700000000, -0.0009538200000000, -0.0020067900000000 ] - [ 0.0023076800000000, -0.0004547300000000, -0.0017496400000000 ] - [ -0.0354194800000000, 0.1079265800000000, -0.0279407000000000 ] - [ 0.0001481000000000, 0.0116504400000000, 0.0024739900000000 ] - [ -0.0003715400000000, 0.0090254400000000, 0.0018645800000000 ] - [ -0.0004461500000000, 0.0090857300000000, 0.0017928700000000 ] - [ -0.0008637700000000, 0.0115454600000000, 0.0019862100000000 ] - [ -0.0004393500000000, 0.0101887300000000, 0.0017570900000000 ] - [ -0.0004269000000000, 0.0091936500000000, 0.0017541000000000 ] - [ -0.0003853900000000, 0.0091744200000000, 0.0017527000000000 ] - [ 0.0009299000000000, 0.0096961300000000, -0.0014136300000000 ] - [ -0.0000537500000000, 0.0096259700000000, -0.0014519400000000 ] - [ 0.0002123500000000, 0.0092998200000000, -0.0019424600000000 ] - [ 0.0002842100000000, 0.0092658400000000, -0.0017655900000000 ] - [ 0.0011184200000000, 0.0089744800000000, -0.0020567100000000 ] - [ 0.0002722400000000, 0.0089197000000000, -0.0019571100000000 ] - [ 0.0003289900000000, 0.0090883000000000, -0.0018610900000000 ] - [ 0.0009173700000000, 0.0090840800000000, -0.0014279100000000 ] - [ 0.0006552500000000, -0.0100403600000000, -0.0015269200000000 ] - [ 0.0005851600000000, -0.0100754200000000, -0.0017040500000000 ] - [ -0.0000587900000000, -0.0096432500000000, -0.0020562000000000 ] - [ 0.0009170400000000, -0.0097187100000000, -0.0020198900000000 ] - [ 0.0005387400000000, -0.0102550800000000, -0.0016069300000000 ] - [ -0.0000346700000000, -0.0102538200000000, -0.0020338500000000 ] - [ -0.0002467700000000, -0.0103566800000000, -0.0014170500000000 ] - [ 0.0005919000000000, -0.0104142400000000, -0.0015162000000000 ] - [ 0.0371533100000000, 0.0937385200000000, 0.0336331800000000 ] - [ -0.0010342600000000, -0.0076881000000000, 0.0010014500000000 ] - [ -0.0005017800000000, -0.0103169600000000, 0.0016023800000000 ] - [ -0.0004209800000000, -0.0102544300000000, 0.0016778500000000 ] - [ -0.0000010500000000, -0.0077967400000000, 0.0014783500000000 ] - [ -0.0004363000000000, -0.0091504600000000, 0.0017092500000000 ] - [ -0.0004407600000000, -0.0101462900000000, 0.0017164600000000 ] - [ -0.0004824700000000, -0.0101656200000000, 0.0017182900000000 ] - [ -0.0007491600000000, -0.2254433100000000, -0.0015601100000000 ] - [ 0.0021389800000000, -0.0004631900000000, 0.0008867300000000 ] - [ 0.0021355800000000, 0.0006546400000000, 0.0008899400000000 ] - [ 0.0021317000000000, 0.0005349800000000, 0.0008881600000000 ] - [ 0.0021283900000000, -0.0028821000000000, 0.0008868400000000 ] - [ 0.0021377200000000, -0.0004069600000000, 0.0008905200000000 ] - [ 0.0021317600000000, 0.0004588000000000, 0.0008882700000000 ] - [ 0.0021316000000000, 0.0004724000000000, 0.0008883600000000 ] - [ -0.0026202300000000, 0.0001015300000000, -0.0012070300000000 ] - [ -0.0026072500000000, 0.0003293200000000, -0.0010001900000000 ] - [ -0.0016422300000000, 0.0001004000000000, -0.0005709800000000 ] - [ -0.0016590900000000, 0.0003327600000000, -0.0007800100000000 ] - [ -0.0019935000000000, 0.0007384700000000, -0.0009641700000000 ] - [ -0.0024411300000000, 0.0010083100000000, -0.0009949000000000 ] - [ -0.0022667900000000, 0.0007312300000000, -0.0008136300000000 ] - [ -0.0018159600000000, 0.0009993700000000, -0.0007801900000000 ]- atom: 97 displacement: [ -0.0012856143420605, 0.0000000000000000, 0.0099170154665347 ] forces: - [ 0.0030690700000000, 0.0000000000000000, 0.0011648500000000 ] - [ 0.0030784100000000, 0.0000000000000000, 0.0000034100000000 ] - [ 0.0030512400000000, 0.0000000000000000, 0.0000089600000000 ] - [ 0.0030239000000000, 0.0000000000000000, -0.0000195900000000 ] - [ -0.0001759500000000, 0.0000000000000000, -0.0012839400000000 ] - [ 0.0062849900000000, 0.0000000000000000, 0.0019838500000000 ] - [ 0.0030375700000000, 0.0000000000000000, -0.0000327300000000 ] - [ 0.0029945100000000, 0.0000000000000000, -0.0000193300000000 ] - [ -0.0028905900000000, 0.0006188300000000, 0.0006696800000000 ] - [ -0.0028798400000000, 0.0000228400000000, 0.0000492400000000 ] - [ -0.0028905900000000, -0.0006188300000000, 0.0006696800000000 ] - [ -0.0028798400000000, -0.0000228400000000, 0.0000492400000000 ] - [ -0.0030411600000000, -0.0000625600000000, 0.0000247000000000 ] - [ -0.0029857200000000, -0.0000986700000000, -0.0000084700000000 ] - [ -0.0030411600000000, 0.0000625600000000, 0.0000247000000000 ] - [ -0.0029857200000000, 0.0000986700000000, -0.0000084700000000 ] - [ 0.0034364300000000, -0.0037341400000000, 0.0017333400000000 ] - [ 0.0062844200000000, -0.0014323000000000, 0.0027933600000000 ] - [ 0.0046584200000000, -0.0013453100000000, 0.0032927600000000 ] - [ 0.0047618400000000, -0.0014909500000000, 0.0033313000000000 ] - [ 0.0046903200000000, -0.0014678500000000, 0.0034039200000000 ] - [ 0.0047230800000000, -0.0014138100000000, 0.0034472600000000 ] - [ 0.0047139100000000, -0.0013912600000000, 0.0034069400000000 ] - [ 0.0047288600000000, -0.0013881800000000, 0.0033919500000000 ] - [ -0.0069848100000000, 0.0016091400000000, -0.0015616100000000 ] - [ -0.0037987800000000, -0.0006917600000000, -0.0032375700000000 ] - [ -0.0047522800000000, -0.0013615300000000, -0.0033646200000000 ] - [ -0.0047047400000000, -0.0013789700000000, -0.0033724300000000 ] - [ -0.0045090900000000, -0.0017791800000000, -0.0028617800000000 ] - [ -0.0044738200000000, -0.0013405300000000, -0.0033123300000000 ] - [ -0.0047128900000000, -0.0013367800000000, -0.0033361700000000 ] - [ -0.0047058800000000, -0.0014143300000000, -0.0033301600000000 ] - [ -0.0069848100000000, -0.0016091400000000, -0.0015616100000000 ] - [ -0.0037987800000000, 0.0006917600000000, -0.0032375700000000 ] - [ -0.0047522800000000, 0.0013615300000000, -0.0033646200000000 ] - [ -0.0047047400000000, 0.0013789700000000, -0.0033724300000000 ] - [ -0.0045090900000000, 0.0017791800000000, -0.0028617800000000 ] - [ -0.0044738200000000, 0.0013405300000000, -0.0033123300000000 ] - [ -0.0047128900000000, 0.0013367800000000, -0.0033361700000000 ] - [ -0.0047058800000000, 0.0014143300000000, -0.0033301600000000 ] - [ 0.0046584200000000, 0.0013453100000000, 0.0032927600000000 ] - [ 0.0047618400000000, 0.0014909500000000, 0.0033313000000000 ] - [ 0.0034364300000000, 0.0037341400000000, 0.0017333400000000 ] - [ 0.0062844200000000, 0.0014323000000000, 0.0027933600000000 ] - [ 0.0047139100000000, 0.0013912600000000, 0.0034069400000000 ] - [ 0.0047288600000000, 0.0013881800000000, 0.0033919500000000 ] - [ 0.0046903200000000, 0.0014678500000000, 0.0034039200000000 ] - [ 0.0047230800000000, 0.0014138100000000, 0.0034472600000000 ] - [ 0.0442348500000000, 0.0000000000000000, 0.0587903700000000 ] - [ -0.0028064700000000, 0.0000000000000000, 0.0024881000000000 ] - [ -0.0018404600000000, 0.0000000000000000, 0.0021588600000000 ] - [ -0.0019577100000000, 0.0000000000000000, 0.0021989300000000 ] - [ -0.0016611900000000, 0.0000000000000000, 0.0028927100000000 ] - [ -0.0020604200000000, 0.0000000000000000, 0.0019020100000000 ] - [ -0.0019358100000000, 0.0000000000000000, 0.0021399200000000 ] - [ -0.0019465600000000, 0.0000000000000000, 0.0021487000000000 ] - [ 0.0021865000000000, 0.0002740300000000, -0.0017497600000000 ] - [ 0.0016641100000000, 0.0000566100000000, -0.0016431400000000 ] - [ 0.0021865000000000, -0.0002740300000000, -0.0017497600000000 ] - [ 0.0016641100000000, -0.0000566100000000, -0.0016431400000000 ] - [ 0.0021293200000000, -0.0000752500000000, -0.0022613700000000 ] - [ 0.0019834300000000, 0.0001118800000000, -0.0021635900000000 ] - [ 0.0021293200000000, 0.0000752500000000, -0.0022613700000000 ] - [ 0.0019834300000000, -0.0001118800000000, -0.0021635900000000 ] - [ 0.0078779600000000, -0.0167352800000000, 0.0280705100000000 ] - [ -0.0012773900000000, 0.0097929800000000, 0.0020154300000000 ] - [ -0.0003062100000000, 0.0096528100000000, 0.0017872700000000 ] - [ -0.0004996400000000, 0.0096801700000000, 0.0017149600000000 ] - [ -0.0003881700000000, 0.0094667300000000, 0.0021053300000000 ] - [ -0.0005494600000000, 0.0096506700000000, 0.0015995300000000 ] - [ -0.0004472300000000, 0.0096759700000000, 0.0017206600000000 ] - [ -0.0004530600000000, 0.0096690800000000, 0.0017253700000000 ] - [ 0.0005374700000000, 0.0098686900000000, -0.0017801700000000 ] - [ 0.0001321800000000, 0.0099975200000000, -0.0016138400000000 ] - [ 0.0005411700000000, 0.0096145400000000, -0.0016670800000000 ] - [ 0.0005223000000000, 0.0096763700000000, -0.0017345400000000 ] - [ 0.0003112000000000, 0.0095337300000000, -0.0016070000000000 ] - [ 0.0002785800000000, 0.0098965000000000, -0.0018633900000000 ] - [ 0.0003518800000000, 0.0097231000000000, -0.0017169100000000 ] - [ 0.0002979700000000, 0.0097683300000000, -0.0017716800000000 ] - [ 0.0005411700000000, -0.0096145400000000, -0.0016670800000000 ] - [ 0.0005223000000000, -0.0096763700000000, -0.0017345400000000 ] - [ 0.0005374700000000, -0.0098686900000000, -0.0017801700000000 ] - [ 0.0001321800000000, -0.0099975200000000, -0.0016138400000000 ] - [ 0.0003518800000000, -0.0097231000000000, -0.0017169100000000 ] - [ 0.0002979700000000, -0.0097683300000000, -0.0017716800000000 ] - [ 0.0003112000000000, -0.0095337300000000, -0.0016070000000000 ] - [ 0.0002785800000000, -0.0098965000000000, -0.0018633900000000 ] - [ 0.0078779600000000, 0.0167352800000000, 0.0280705100000000 ] - [ -0.0012773900000000, -0.0097929800000000, 0.0020154300000000 ] - [ -0.0003062100000000, -0.0096528100000000, 0.0017872700000000 ] - [ -0.0004996400000000, -0.0096801700000000, 0.0017149600000000 ] - [ -0.0003881700000000, -0.0094667300000000, 0.0021053300000000 ] - [ -0.0005494600000000, -0.0096506700000000, 0.0015995300000000 ] - [ -0.0004472300000000, -0.0096759700000000, 0.0017206600000000 ] - [ -0.0004530600000000, -0.0096690800000000, 0.0017253700000000 ] - [ -0.0570131600000000, 0.0000000000000000, -0.1157475700000000 ] - [ 0.0028498600000000, 0.0000000000000000, 0.0012465800000000 ] - [ 0.0020767500000000, 0.0000000000000000, 0.0008765900000000 ] - [ 0.0021422400000000, 0.0000000000000000, 0.0009503800000000 ] - [ 0.0015226300000000, 0.0000000000000000, 0.0007268900000000 ] - [ 0.0023751500000000, 0.0000000000000000, 0.0009281800000000 ] - [ 0.0021553300000000, 0.0000000000000000, 0.0008871100000000 ] - [ 0.0021425100000000, 0.0000000000000000, 0.0009093400000000 ] - [ -0.0023871800000000, -0.0002509500000000, -0.0010421500000000 ] - [ -0.0023157600000000, -0.0000486800000000, -0.0010134400000000 ] - [ -0.0023871800000000, 0.0002509500000000, -0.0010421500000000 ] - [ -0.0023157600000000, 0.0000486800000000, -0.0010134400000000 ] - [ -0.0020774000000000, -0.0000900300000000, -0.0011225300000000 ] - [ -0.0019908900000000, -0.0000671400000000, -0.0007991000000000 ] - [ -0.0020774000000000, 0.0000900300000000, -0.0011225300000000 ] - [ -0.0019908900000000, 0.0000671400000000, -0.0007991000000000 ]- atom: 97 displacement: [ 0.0012856143420605, 0.0000000000000000, -0.0099170154665347 ] forces: - [ 0.0029880600000000, 0.0000000000000000, -0.0011651100000000 ] - [ 0.0029864800000000, 0.0000000000000000, -0.0000211500000000 ] - [ 0.0030100700000000, 0.0000000000000000, -0.0000280100000000 ] - [ 0.0030382300000000, 0.0000000000000000, 0.0000006400000000 ] - [ 0.0062446600000000, 0.0000000000000000, 0.0012295100000000 ] - [ -0.0002165500000000, 0.0000000000000000, -0.0020119200000000 ] - [ 0.0030237500000000, 0.0000000000000000, 0.0000143000000000 ] - [ 0.0030674900000000, 0.0000000000000000, 0.0000007700000000 ] - [ -0.0031749200000000, -0.0006453500000000, -0.0006612500000000 ] - [ -0.0031834500000000, -0.0000212000000000, -0.0000308700000000 ] - [ -0.0031749200000000, 0.0006453500000000, -0.0006612500000000 ] - [ -0.0031834500000000, 0.0000212000000000, -0.0000308700000000 ] - [ -0.0030193200000000, 0.0000624800000000, -0.0000057500000000 ] - [ -0.0030784500000000, 0.0001003300000000, 0.0000268200000000 ] - [ -0.0030193200000000, -0.0000624800000000, -0.0000057500000000 ] - [ -0.0030784500000000, -0.0001003300000000, 0.0000268200000000 ] - [ 0.0059994100000000, 0.0009381000000000, 0.0050145300000000 ] - [ 0.0031219800000000, -0.0013618200000000, 0.0039537100000000 ] - [ 0.0047696200000000, -0.0014481500000000, 0.0034472700000000 ] - [ 0.0046653000000000, -0.0013025600000000, 0.0034081300000000 ] - [ 0.0047367000000000, -0.0013241500000000, 0.0033335400000000 ] - [ 0.0047048100000000, -0.0013790000000000, 0.0032887900000000 ] - [ 0.0047134700000000, -0.0014032400000000, 0.0033303700000000 ] - [ 0.0046986400000000, -0.0014062800000000, 0.0033445800000000 ] - [ -0.0024247800000000, -0.0044299500000000, -0.0052000900000000 ] - [ -0.0056192300000000, -0.0020946200000000, -0.0034990900000000 ] - [ -0.0046746000000000, -0.0014314600000000, -0.0033731500000000 ] - [ -0.0047229900000000, -0.0014151100000000, -0.0033648000000000 ] - [ -0.0049117700000000, -0.0010249800000000, -0.0038781300000000 ] - [ -0.0049580800000000, -0.0014560300000000, -0.0034248700000000 ] - [ -0.0047133200000000, -0.0014583000000000, -0.0034032100000000 ] - [ -0.0047231000000000, -0.0013810900000000, -0.0034082400000000 ] - [ -0.0024247800000000, 0.0044299500000000, -0.0052000900000000 ] - [ -0.0056192300000000, 0.0020946200000000, -0.0034990900000000 ] - [ -0.0046746000000000, 0.0014314600000000, -0.0033731500000000 ] - [ -0.0047229900000000, 0.0014151100000000, -0.0033648000000000 ] - [ -0.0049117700000000, 0.0010249800000000, -0.0038781300000000 ] - [ -0.0049580800000000, 0.0014560300000000, -0.0034248700000000 ] - [ -0.0047133200000000, 0.0014583000000000, -0.0034032100000000 ] - [ -0.0047231000000000, 0.0013810900000000, -0.0034082400000000 ] - [ 0.0047696200000000, 0.0014481500000000, 0.0034472700000000 ] - [ 0.0046653000000000, 0.0013025600000000, 0.0034081300000000 ] - [ 0.0059994100000000, -0.0009381000000000, 0.0050145300000000 ] - [ 0.0031219800000000, 0.0013618200000000, 0.0039537100000000 ] - [ 0.0047134700000000, 0.0014032400000000, 0.0033303700000000 ] - [ 0.0046986400000000, 0.0014062800000000, 0.0033445800000000 ] - [ 0.0047367000000000, 0.0013241500000000, 0.0033335400000000 ] - [ 0.0047048100000000, 0.0013790000000000, 0.0032887900000000 ] - [ -0.0501014100000000, 0.0000000000000000, -0.0554334200000000 ] - [ -0.0010663400000000, 0.0000000000000000, 0.0018482300000000 ] - [ -0.0020357200000000, 0.0000000000000000, 0.0021729700000000 ] - [ -0.0019182700000000, 0.0000000000000000, 0.0021338000000000 ] - [ -0.0022206000000000, 0.0000000000000000, 0.0014349100000000 ] - [ -0.0018152400000000, 0.0000000000000000, 0.0024328500000000 ] - [ -0.0019403100000000, 0.0000000000000000, 0.0021936000000000 ] - [ -0.0019294300000000, 0.0000000000000000, 0.0021853200000000 ] - [ 0.0016878200000000, -0.0002799200000000, -0.0025857900000000 ] - [ 0.0022140500000000, -0.0000514800000000, -0.0026910100000000 ] - [ 0.0016878200000000, 0.0002799200000000, -0.0025857900000000 ] - [ 0.0022140500000000, 0.0000514800000000, -0.0026910100000000 ] - [ 0.0017433500000000, 0.0000723200000000, -0.0020699900000000 ] - [ 0.0018968800000000, -0.0001106900000000, -0.0021651800000000 ] - [ 0.0017433500000000, -0.0000723200000000, -0.0020699900000000 ] - [ 0.0018968800000000, 0.0001106900000000, -0.0021651800000000 ] - [ -0.0086585000000000, 0.0359959000000000, -0.0248764500000000 ] - [ 0.0004342800000000, 0.0095650600000000, 0.0014716100000000 ] - [ -0.0005643800000000, 0.0096872600000000, 0.0016814900000000 ] - [ -0.0003672000000000, 0.0096587900000000, 0.0017555200000000 ] - [ -0.0004829900000000, 0.0098739500000000, 0.0013667400000000 ] - [ -0.0003131400000000, 0.0096921300000000, 0.0018738800000000 ] - [ -0.0004205000000000, 0.0096631300000000, 0.0017505900000000 ] - [ -0.0004139200000000, 0.0096698700000000, 0.0017460500000000 ] - [ 0.0003379200000000, 0.0094633700000000, -0.0016864300000000 ] - [ 0.0007266800000000, 0.0093440200000000, -0.0018610200000000 ] - [ 0.0003266600000000, 0.0097280600000000, -0.0018016900000000 ] - [ 0.0003454500000000, 0.0096628200000000, -0.0017368300000000 ] - [ 0.0005528700000000, 0.0097980300000000, -0.0018699100000000 ] - [ 0.0005950500000000, 0.0094517800000000, -0.0016020900000000 ] - [ 0.0005148200000000, 0.0096190400000000, -0.0017528500000000 ] - [ 0.0005777500000000, 0.0095669300000000, -0.0016943300000000 ] - [ 0.0003266600000000, -0.0097280600000000, -0.0018016900000000 ] - [ 0.0003454500000000, -0.0096628200000000, -0.0017368300000000 ] - [ 0.0003379200000000, -0.0094633700000000, -0.0016864300000000 ] - [ 0.0007266800000000, -0.0093440200000000, -0.0018610200000000 ] - [ 0.0005148200000000, -0.0096190400000000, -0.0017528500000000 ] - [ 0.0005777500000000, -0.0095669300000000, -0.0016943300000000 ] - [ 0.0005528700000000, -0.0097980300000000, -0.0018699100000000 ] - [ 0.0005950500000000, -0.0094517800000000, -0.0016020900000000 ] - [ -0.0086585000000000, -0.0359959000000000, -0.0248764500000000 ] - [ 0.0004342800000000, -0.0095650600000000, 0.0014716100000000 ] - [ -0.0005643800000000, -0.0096872600000000, 0.0016814900000000 ] - [ -0.0003672000000000, -0.0096587900000000, 0.0017555200000000 ] - [ -0.0004829900000000, -0.0098739500000000, 0.0013667400000000 ] - [ -0.0003131400000000, -0.0096921300000000, 0.0018738800000000 ] - [ -0.0004205000000000, -0.0096631300000000, 0.0017505900000000 ] - [ -0.0004139200000000, -0.0096698700000000, 0.0017460500000000 ] - [ 0.0629748700000000, 0.0000000000000000, 0.1190559600000000 ] - [ 0.0014073100000000, 0.0000000000000000, 0.0005270400000000 ] - [ 0.0021900200000000, 0.0000000000000000, 0.0009008300000000 ] - [ 0.0021214000000000, 0.0000000000000000, 0.0008259800000000 ] - [ 0.0027482400000000, 0.0000000000000000, 0.0010502200000000 ] - [ 0.0018866900000000, 0.0000000000000000, 0.0008477300000000 ] - [ 0.0021080400000000, 0.0000000000000000, 0.0008896100000000 ] - [ 0.0021202800000000, 0.0000000000000000, 0.0008672000000000 ] - [ -0.0018742500000000, 0.0002540600000000, -0.0007344500000000 ] - [ -0.0019475600000000, 0.0000478000000000, -0.0007622600000000 ] - [ -0.0018742500000000, -0.0002540600000000, -0.0007344500000000 ] - [ -0.0019475600000000, -0.0000478000000000, -0.0007622600000000 ] - [ -0.0021804300000000, 0.0000943600000000, -0.0006533400000000 ] - [ -0.0022725200000000, 0.0000653600000000, -0.0009765200000000 ] - [ -0.0021804300000000, -0.0000943600000000, -0.0006533400000000 ] - [ -0.0022725200000000, -0.0000653600000000, -0.0009765200000000 ]