# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0e0a2ff2-9786-4e1e-98e4-a967deecba37/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 TlBF4 / Pnma (62) / materials id 30548](https://mdr.nims.go.jp/datasets/6c9fb0fa-6f82-482e-a324-79315dd724b9) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 9.081437250000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.567689640000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.276503750000000 ] # c points: - symbol: Tl # 1 coordinates: [ 0.185402710000000, 0.250000000000000, 0.163297400000000 ] mass: 204.383300 - symbol: Tl # 2 coordinates: [ 0.814597290000000, 0.750000000000000, 0.836702600000000 ] mass: 204.383300 - symbol: Tl # 3 coordinates: [ 0.314597290000000, 0.750000000000000, 0.663297400000000 ] mass: 204.383300 - symbol: Tl # 4 coordinates: [ 0.685402710000000, 0.250000000000000, 0.336702600000000 ] mass: 204.383300 - symbol: B # 5 coordinates: [ 0.062769760000000, 0.250000000000000, 0.692522640000000 ] mass: 10.811000 - symbol: B # 6 coordinates: [ 0.937230240000000, 0.750000000000000, 0.307477360000000 ] mass: 10.811000 - symbol: B # 7 coordinates: [ 0.437230240000000, 0.750000000000000, 0.192522640000000 ] mass: 10.811000 - symbol: B # 8 coordinates: [ 0.562769760000000, 0.250000000000000, 0.807477360000000 ] mass: 10.811000 - symbol: F # 9 coordinates: [ 0.175875160000000, 0.250000000000000, 0.559830600000000 ] mass: 18.998403 - symbol: F # 10 coordinates: [ 0.824124840000000, 0.750000000000000, 0.440169400000000 ] mass: 18.998403 - symbol: F # 11 coordinates: [ 0.324124840000000, 0.750000000000000, 0.059830600000000 ] mass: 18.998403 - symbol: F # 12 coordinates: [ 0.675875160000000, 0.250000000000000, 0.940169400000000 ] mass: 18.998403 - symbol: F # 13 coordinates: [ 0.923477420000000, 0.250000000000000, 0.610155390000000 ] mass: 18.998403 - symbol: F # 14 coordinates: [ 0.076522580000000, 0.750000000000000, 0.389844610000000 ] mass: 18.998403 - symbol: F # 15 coordinates: [ 0.576522580000000, 0.750000000000000, 0.110155390000000 ] mass: 18.998403 - symbol: F # 16 coordinates: [ 0.423477420000000, 0.250000000000000, 0.889844610000000 ] mass: 18.998403 - symbol: F # 17 coordinates: [ 0.078085200000000, 0.043103260000000, 0.805633620000000 ] mass: 18.998403 - symbol: F # 18 coordinates: [ 0.921914800000000, 0.543103260000000, 0.194366380000000 ] mass: 18.998403 - symbol: F # 19 coordinates: [ 0.421914800000000, 0.956896740000000, 0.305633620000000 ] mass: 18.998403 - symbol: F # 20 coordinates: [ 0.578085200000000, 0.456896740000000, 0.694366380000000 ] mass: 18.998403 - symbol: F # 21 coordinates: [ 0.921914800000000, 0.956896740000000, 0.194366380000000 ] mass: 18.998403 - symbol: F # 22 coordinates: [ 0.078085200000000, 0.456896740000000, 0.805633620000000 ] mass: 18.998403 - symbol: F # 23 coordinates: [ 0.578085200000000, 0.043103260000000, 0.694366380000000 ] mass: 18.998403 - symbol: F # 24 coordinates: [ 0.421914800000000, 0.543103260000000, 0.305633620000000 ] mass: 18.998403 reciprocal_lattice: # without 2pi - [ 0.110114728811235, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.179607712472996, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.137428638032379 ] # c*unit_cell: lattice: - [ 9.081437250000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.567689640000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.276503750000000 ] # c points: - symbol: Tl # 1 coordinates: [ 0.185402710000000, 0.250000000000000, 0.163297400000000 ] mass: 204.383300 reduced_to: 1 - symbol: Tl # 2 coordinates: [ 0.814597290000000, 0.750000000000000, 0.836702600000000 ] mass: 204.383300 reduced_to: 2 - symbol: Tl # 3 coordinates: [ 0.314597290000000, 0.750000000000000, 0.663297400000000 ] mass: 204.383300 reduced_to: 3 - symbol: Tl # 4 coordinates: [ 0.685402710000000, 0.250000000000000, 0.336702600000000 ] mass: 204.383300 reduced_to: 4 - symbol: B # 5 coordinates: [ 0.062769760000000, 0.250000000000000, 0.692522640000000 ] mass: 10.811000 reduced_to: 5 - symbol: B # 6 coordinates: [ 0.937230240000000, 0.750000000000000, 0.307477360000000 ] mass: 10.811000 reduced_to: 6 - symbol: B # 7 coordinates: [ 0.437230240000000, 0.750000000000000, 0.192522640000000 ] mass: 10.811000 reduced_to: 7 - symbol: B # 8 coordinates: [ 0.562769760000000, 0.250000000000000, 0.807477360000000 ] mass: 10.811000 reduced_to: 8 - symbol: F # 9 coordinates: [ 0.175875160000000, 0.250000000000000, 0.559830600000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 10 coordinates: [ 0.824124840000000, 0.750000000000000, 0.440169400000000 ] mass: 18.998403 reduced_to: 10 - symbol: F # 11 coordinates: [ 0.324124840000000, 0.750000000000000, 0.059830600000000 ] mass: 18.998403 reduced_to: 11 - symbol: F # 12 coordinates: [ 0.675875160000000, 0.250000000000000, 0.940169400000000 ] mass: 18.998403 reduced_to: 12 - symbol: F # 13 coordinates: [ 0.923477420000000, 0.250000000000000, 0.610155390000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 14 coordinates: [ 0.076522580000000, 0.750000000000000, 0.389844610000000 ] mass: 18.998403 reduced_to: 14 - symbol: F # 15 coordinates: [ 0.576522580000000, 0.750000000000000, 0.110155390000000 ] mass: 18.998403 reduced_to: 15 - symbol: F # 16 coordinates: [ 0.423477420000000, 0.250000000000000, 0.889844610000000 ] mass: 18.998403 reduced_to: 16 - symbol: F # 17 coordinates: [ 0.078085200000000, 0.043103260000000, 0.805633620000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 18 coordinates: [ 0.921914800000000, 0.543103260000000, 0.194366380000000 ] mass: 18.998403 reduced_to: 18 - symbol: F # 19 coordinates: [ 0.421914800000000, 0.956896740000000, 0.305633620000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 20 coordinates: [ 0.578085200000000, 0.456896740000000, 0.694366380000000 ] mass: 18.998403 reduced_to: 20 - symbol: F # 21 coordinates: [ 0.921914800000000, 0.956896740000000, 0.194366380000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 22 coordinates: [ 0.078085200000000, 0.456896740000000, 0.805633620000000 ] mass: 18.998403 reduced_to: 22 - symbol: F # 23 coordinates: [ 0.578085200000000, 0.043103260000000, 0.694366380000000 ] mass: 18.998403 reduced_to: 23 - symbol: F # 24 coordinates: [ 0.421914800000000, 0.543103260000000, 0.305633620000000 ] mass: 18.998403 reduced_to: 24supercell: lattice: - [ 9.081437250000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.135379280000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.553007500000000 ] # c points: - symbol: Tl # 1 coordinates: [ 0.185402710000000, 0.125000000000000, 0.081648700000000 ] mass: 204.383300 reduced_to: 1 - symbol: Tl # 2 coordinates: [ 0.185402710000000, 0.625000000000000, 0.081648700000000 ] mass: 204.383300 reduced_to: 1 - symbol: Tl # 3 coordinates: [ 0.185402710000000, 0.125000000000000, 0.581648700000000 ] mass: 204.383300 reduced_to: 1 - symbol: Tl # 4 coordinates: [ 0.185402710000000, 0.625000000000000, 0.581648700000000 ] mass: 204.383300 reduced_to: 1 - symbol: Tl # 5 coordinates: [ 0.814597290000000, 0.375000000000000, 0.418351300000000 ] mass: 204.383300 reduced_to: 5 - symbol: Tl # 6 coordinates: [ 0.814597290000000, 0.875000000000000, 0.418351300000000 ] mass: 204.383300 reduced_to: 5 - symbol: Tl # 7 coordinates: [ 0.814597290000000, 0.375000000000000, 0.918351300000000 ] mass: 204.383300 reduced_to: 5 - symbol: Tl # 8 coordinates: [ 0.814597290000000, 0.875000000000000, 0.918351300000000 ] mass: 204.383300 reduced_to: 5 - symbol: Tl # 9 coordinates: [ 0.314597290000000, 0.375000000000000, 0.331648700000000 ] mass: 204.383300 reduced_to: 9 - symbol: Tl # 10 coordinates: [ 0.314597290000000, 0.875000000000000, 0.331648700000000 ] mass: 204.383300 reduced_to: 9 - symbol: Tl # 11 coordinates: [ 0.314597290000000, 0.375000000000000, 0.831648700000000 ] mass: 204.383300 reduced_to: 9 - symbol: Tl # 12 coordinates: [ 0.314597290000000, 0.875000000000000, 0.831648700000000 ] mass: 204.383300 reduced_to: 9 - symbol: Tl # 13 coordinates: [ 0.685402710000000, 0.125000000000000, 0.168351300000000 ] mass: 204.383300 reduced_to: 13 - symbol: Tl # 14 coordinates: [ 0.685402710000000, 0.625000000000000, 0.168351300000000 ] mass: 204.383300 reduced_to: 13 - symbol: Tl # 15 coordinates: [ 0.685402710000000, 0.125000000000000, 0.668351300000000 ] mass: 204.383300 reduced_to: 13 - symbol: Tl # 16 coordinates: [ 0.685402710000000, 0.625000000000000, 0.668351300000000 ] mass: 204.383300 reduced_to: 13 - symbol: B # 17 coordinates: [ 0.062769760000000, 0.125000000000000, 0.346261320000000 ] mass: 10.811000 reduced_to: 17 - symbol: B # 18 coordinates: [ 0.062769760000000, 0.625000000000000, 0.346261320000000 ] mass: 10.811000 reduced_to: 17 - symbol: B # 19 coordinates: [ 0.062769760000000, 0.125000000000000, 0.846261320000000 ] mass: 10.811000 reduced_to: 17 - symbol: B # 20 coordinates: [ 0.062769760000000, 0.625000000000000, 0.846261320000000 ] mass: 10.811000 reduced_to: 17 - symbol: B # 21 coordinates: [ 0.937230240000000, 0.375000000000000, 0.153738680000000 ] mass: 10.811000 reduced_to: 21 - symbol: B # 22 coordinates: [ 0.937230240000000, 0.875000000000000, 0.153738680000000 ] mass: 10.811000 reduced_to: 21 - symbol: B # 23 coordinates: [ 0.937230240000000, 0.375000000000000, 0.653738680000000 ] mass: 10.811000 reduced_to: 21 - symbol: B # 24 coordinates: [ 0.937230240000000, 0.875000000000000, 0.653738680000000 ] mass: 10.811000 reduced_to: 21 - symbol: B # 25 coordinates: [ 0.437230240000000, 0.375000000000000, 0.096261320000000 ] mass: 10.811000 reduced_to: 25 - symbol: B # 26 coordinates: [ 0.437230240000000, 0.875000000000000, 0.096261320000000 ] mass: 10.811000 reduced_to: 25 - symbol: B # 27 coordinates: [ 0.437230240000000, 0.375000000000000, 0.596261320000000 ] mass: 10.811000 reduced_to: 25 - symbol: B # 28 coordinates: [ 0.437230240000000, 0.875000000000000, 0.596261320000000 ] mass: 10.811000 reduced_to: 25 - symbol: B # 29 coordinates: [ 0.562769760000000, 0.125000000000000, 0.403738680000000 ] mass: 10.811000 reduced_to: 29 - symbol: B # 30 coordinates: [ 0.562769760000000, 0.625000000000000, 0.403738680000000 ] mass: 10.811000 reduced_to: 29 - symbol: B # 31 coordinates: [ 0.562769760000000, 0.125000000000000, 0.903738680000000 ] mass: 10.811000 reduced_to: 29 - symbol: B # 32 coordinates: [ 0.562769760000000, 0.625000000000000, 0.903738680000000 ] mass: 10.811000 reduced_to: 29 - symbol: F # 33 coordinates: [ 0.175875160000000, 0.125000000000000, 0.279915300000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 34 coordinates: [ 0.175875160000000, 0.625000000000000, 0.279915300000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 35 coordinates: [ 0.175875160000000, 0.125000000000000, 0.779915300000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 36 coordinates: [ 0.175875160000000, 0.625000000000000, 0.779915300000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 37 coordinates: [ 0.824124840000000, 0.375000000000000, 0.220084700000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 38 coordinates: [ 0.824124840000000, 0.875000000000000, 0.220084700000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 39 coordinates: [ 0.824124840000000, 0.375000000000000, 0.720084700000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 40 coordinates: [ 0.824124840000000, 0.875000000000000, 0.720084700000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 41 coordinates: [ 0.324124840000000, 0.375000000000000, 0.029915300000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 42 coordinates: [ 0.324124840000000, 0.875000000000000, 0.029915300000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 43 coordinates: [ 0.324124840000000, 0.375000000000000, 0.529915300000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 44 coordinates: [ 0.324124840000000, 0.875000000000000, 0.529915300000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 45 coordinates: [ 0.675875160000000, 0.125000000000000, 0.470084700000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 46 coordinates: [ 0.675875160000000, 0.625000000000000, 0.470084700000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 47 coordinates: [ 0.675875160000000, 0.125000000000000, 0.970084700000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 48 coordinates: [ 0.675875160000000, 0.625000000000000, 0.970084700000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 49 coordinates: [ 0.923477420000000, 0.125000000000000, 0.305077695000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 50 coordinates: [ 0.923477420000000, 0.625000000000000, 0.305077695000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 51 coordinates: [ 0.923477420000000, 0.125000000000000, 0.805077695000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 52 coordinates: [ 0.923477420000000, 0.625000000000000, 0.805077695000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 53 coordinates: [ 0.076522580000000, 0.375000000000000, 0.194922305000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 54 coordinates: [ 0.076522580000000, 0.875000000000000, 0.194922305000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 55 coordinates: [ 0.076522580000000, 0.375000000000000, 0.694922305000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 56 coordinates: [ 0.076522580000000, 0.875000000000000, 0.694922305000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 57 coordinates: [ 0.576522580000000, 0.375000000000000, 0.055077695000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 58 coordinates: [ 0.576522580000000, 0.875000000000000, 0.055077695000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 59 coordinates: [ 0.576522580000000, 0.375000000000000, 0.555077695000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 60 coordinates: [ 0.576522580000000, 0.875000000000000, 0.555077695000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 61 coordinates: [ 0.423477420000000, 0.125000000000000, 0.444922305000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 62 coordinates: [ 0.423477420000000, 0.625000000000000, 0.444922305000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 63 coordinates: [ 0.423477420000000, 0.125000000000000, 0.944922305000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 64 coordinates: [ 0.423477420000000, 0.625000000000000, 0.944922305000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 65 coordinates: [ 0.078085200000000, 0.021551630000000, 0.402816810000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 66 coordinates: [ 0.078085200000000, 0.521551630000000, 0.402816810000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 67 coordinates: [ 0.078085200000000, 0.021551630000000, 0.902816810000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 68 coordinates: [ 0.078085200000000, 0.521551630000000, 0.902816810000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 69 coordinates: [ 0.921914800000000, 0.271551630000000, 0.097183190000000 ] mass: 18.998403 reduced_to: 69 - symbol: F # 70 coordinates: [ 0.921914800000000, 0.771551630000000, 0.097183190000000 ] mass: 18.998403 reduced_to: 69 - symbol: F # 71 coordinates: [ 0.921914800000000, 0.271551630000000, 0.597183190000000 ] mass: 18.998403 reduced_to: 69 - symbol: F # 72 coordinates: [ 0.921914800000000, 0.771551630000000, 0.597183190000000 ] mass: 18.998403 reduced_to: 69 - symbol: F # 73 coordinates: [ 0.421914800000000, 0.478448370000000, 0.152816810000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 74 coordinates: [ 0.421914800000000, 0.978448370000000, 0.152816810000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 75 coordinates: [ 0.421914800000000, 0.478448370000000, 0.652816810000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 76 coordinates: [ 0.421914800000000, 0.978448370000000, 0.652816810000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 77 coordinates: [ 0.578085200000000, 0.228448370000000, 0.347183190000000 ] mass: 18.998403 reduced_to: 77 - symbol: F # 78 coordinates: [ 0.578085200000000, 0.728448370000000, 0.347183190000000 ] mass: 18.998403 reduced_to: 77 - symbol: F # 79 coordinates: [ 0.578085200000000, 0.228448370000000, 0.847183190000000 ] mass: 18.998403 reduced_to: 77 - symbol: F # 80 coordinates: [ 0.578085200000000, 0.728448370000000, 0.847183190000000 ] mass: 18.998403 reduced_to: 77 - symbol: F # 81 coordinates: [ 0.921914800000000, 0.478448370000000, 0.097183190000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 82 coordinates: [ 0.921914800000000, 0.978448370000000, 0.097183190000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 83 coordinates: [ 0.921914800000000, 0.478448370000000, 0.597183190000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 84 coordinates: [ 0.921914800000000, 0.978448370000000, 0.597183190000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 85 coordinates: [ 0.078085200000000, 0.228448370000000, 0.402816810000000 ] mass: 18.998403 reduced_to: 85 - symbol: F # 86 coordinates: [ 0.078085200000000, 0.728448370000000, 0.402816810000000 ] mass: 18.998403 reduced_to: 85 - symbol: F # 87 coordinates: [ 0.078085200000000, 0.228448370000000, 0.902816810000000 ] mass: 18.998403 reduced_to: 85 - symbol: F # 88 coordinates: [ 0.078085200000000, 0.728448370000000, 0.902816810000000 ] mass: 18.998403 reduced_to: 85 - symbol: F # 89 coordinates: [ 0.578085200000000, 0.021551630000000, 0.347183190000000 ] mass: 18.998403 reduced_to: 89 - symbol: F # 90 coordinates: [ 0.578085200000000, 0.521551630000000, 0.347183190000000 ] mass: 18.998403 reduced_to: 89 - symbol: F # 91 coordinates: [ 0.578085200000000, 0.021551630000000, 0.847183190000000 ] mass: 18.998403 reduced_to: 89 - symbol: F # 92 coordinates: [ 0.578085200000000, 0.521551630000000, 0.847183190000000 ] mass: 18.998403 reduced_to: 89 - symbol: F # 93 coordinates: [ 0.421914800000000, 0.271551630000000, 0.152816810000000 ] mass: 18.998403 reduced_to: 93 - symbol: F # 94 coordinates: [ 0.421914800000000, 0.771551630000000, 0.152816810000000 ] mass: 18.998403 reduced_to: 93 - symbol: F # 95 coordinates: [ 0.421914800000000, 0.271551630000000, 0.652816810000000 ] mass: 18.998403 reduced_to: 93 - symbol: F # 96 coordinates: [ 0.421914800000000, 0.771551630000000, 0.652816810000000 ] mass: 18.998403 reduced_to: 93born_effective_charge:- # 1 (Tl) - [ 1.741649150000000, 0.000000000000000, 0.017979610000000 ] - [ 0.000000000000000, 1.555729610000000, 0.000000000000000 ] - [ 0.017747810000000, 0.000000000000000, 1.653188870000000 ]- # 2 (Tl) - [ 1.741649150000000, 0.000000000000000, 0.017979610000000 ] - [ 0.000000000000000, 1.555729610000000, 0.000000000000000 ] - [ 0.017747810000000, 0.000000000000000, 1.653188870000000 ]- # 3 (Tl) - [ 1.741649150000000, 0.000000000000000, -0.017979610000000 ] - [ 0.000000000000000, 1.555729610000000, 0.000000000000000 ] - [ -0.017747810000000, 0.000000000000000, 1.653188870000000 ]- # 4 (Tl) - [ 1.741649150000000, 0.000000000000000, -0.017979610000000 ] - [ 0.000000000000000, 1.555729610000000, 0.000000000000000 ] - [ -0.017747810000000, 0.000000000000000, 1.653188870000000 ]- # 5 (B) - [ 2.388465730000000, 0.000000000000000, 0.046465100000000 ] - [ 0.000000000000000, 2.464637410000000, 0.000000000000000 ] - [ -0.047375500000000, 0.000000000000000, 2.335432670000000 ]- # 6 (B) - [ 2.388465730000000, 0.000000000000000, 0.046465100000000 ] - [ 0.000000000000000, 2.464637410000000, 0.000000000000000 ] - [ -0.047375500000000, 0.000000000000000, 2.335432670000000 ]- # 7 (B) - [ 2.388465730000000, 0.000000000000000, -0.046465100000000 ] - [ 0.000000000000000, 2.464637410000000, 0.000000000000000 ] - [ 0.047375500000000, 0.000000000000000, 2.335432670000000 ]- # 8 (B) - [ 2.388465730000000, 0.000000000000000, -0.046465100000000 ] - [ 0.000000000000000, 2.464637410000000, 0.000000000000000 ] - [ 0.047375500000000, 0.000000000000000, 2.335432670000000 ]- # 9 (F) - [ -0.968996630000000, 0.000000000000000, 0.383309400000000 ] - [ 0.000000000000000, -0.805669020000000, 0.000000000000000 ] - [ 0.380625540000000, 0.000000000000000, -1.206400970000000 ]- # 10 (F) - [ -0.968996630000000, 0.000000000000000, 0.383309400000000 ] - [ 0.000000000000000, -0.805669020000000, 0.000000000000000 ] - [ 0.380625540000000, 0.000000000000000, -1.206400970000000 ]- # 11 (F) - [ -0.968996630000000, 0.000000000000000, -0.383309400000000 ] - [ 0.000000000000000, -0.805669020000000, 0.000000000000000 ] - [ -0.380625540000000, 0.000000000000000, -1.206400970000000 ]- # 12 (F) - [ -0.968996630000000, 0.000000000000000, -0.383309400000000 ] - [ 0.000000000000000, -0.805669020000000, 0.000000000000000 ] - [ -0.380625540000000, 0.000000000000000, -1.206400970000000 ]- # 13 (F) - [ -1.356794020000000, 0.000000000000000, -0.400971760000000 ] - [ 0.000000000000000, -0.683226020000000, 0.000000000000000 ] - [ -0.372162490000000, 0.000000000000000, -0.824653960000000 ]- # 14 (F) - [ -1.356794020000000, 0.000000000000000, -0.400971760000000 ] - [ 0.000000000000000, -0.683226020000000, 0.000000000000000 ] - [ -0.372162490000000, 0.000000000000000, -0.824653960000000 ]- # 15 (F) - [ -1.356794020000000, 0.000000000000000, 0.400971760000000 ] - [ 0.000000000000000, -0.683226020000000, 0.000000000000000 ] - [ 0.372162490000000, 0.000000000000000, -0.824653960000000 ]- # 16 (F) - [ -1.356794020000000, 0.000000000000000, 0.400971760000000 ] - [ 0.000000000000000, -0.683226020000000, 0.000000000000000 ] - [ 0.372162490000000, 0.000000000000000, -0.824653960000000 ]- # 17 (F) - [ -0.902162120000000, 0.035422700000000, -0.030294540000000 ] - [ 0.016065510000000, -1.265735990000000, 0.242659390000000 ] - [ 0.000014710000000, 0.254386760000000, -0.978783310000000 ]- # 18 (F) - [ -0.902162120000000, -0.035422700000000, -0.030294540000000 ] - [ -0.016065510000000, -1.265735990000000, -0.242659390000000 ] - [ 0.000014710000000, -0.254386760000000, -0.978783310000000 ]- # 19 (F) - [ -0.902162120000000, 0.035422700000000, 0.030294540000000 ] - [ 0.016065510000000, -1.265735990000000, -0.242659390000000 ] - [ -0.000014710000000, -0.254386760000000, -0.978783310000000 ]- # 20 (F) - [ -0.902162120000000, -0.035422700000000, 0.030294540000000 ] - [ -0.016065510000000, -1.265735990000000, 0.242659390000000 ] - [ -0.000014710000000, 0.254386760000000, -0.978783310000000 ]- # 21 (F) - [ -0.902162120000000, 0.035422700000000, -0.030294540000000 ] - [ 0.016065510000000, -1.265735990000000, 0.242659390000000 ] - [ 0.000014710000000, 0.254386760000000, -0.978783310000000 ]- # 22 (F) - [ -0.902162120000000, -0.035422700000000, -0.030294540000000 ] - [ -0.016065510000000, -1.265735990000000, -0.242659390000000 ] - [ 0.000014710000000, -0.254386760000000, -0.978783310000000 ]- # 23 (F) - [ -0.902162120000000, 0.035422700000000, 0.030294540000000 ] - [ 0.016065510000000, -1.265735990000000, -0.242659390000000 ] - [ -0.000014710000000, -0.254386760000000, -0.978783310000000 ]- # 24 (F) - [ -0.902162120000000, -0.035422700000000, 0.030294540000000 ] - [ -0.016065510000000, -1.265735990000000, 0.242659390000000 ] - [ -0.000014710000000, 0.254386760000000, -0.978783310000000 ]dielectric_constant: - [ 2.388020310000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.367681090000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.365381000000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0190069900000000, 0.0000000000000000, -0.0018949300000000 ] - [ -0.0016845900000000, 0.0000000000000000, -0.0000525500000000 ] - [ -0.0003342100000000, 0.0000000000000000, -0.0000753000000000 ] - [ -0.0002477400000000, 0.0000000000000000, -0.0001582300000000 ] - [ 0.0003735500000000, -0.0000802700000000, -0.0001770300000000 ] - [ 0.0003735500000000, 0.0000802700000000, -0.0001770300000000 ] - [ 0.0018915000000000, -0.0007907100000000, 0.0012603600000000 ] - [ 0.0018915000000000, 0.0007907100000000, 0.0012603600000000 ] - [ -0.0008133300000000, 0.0004438300000000, 0.0008535000000000 ] - [ -0.0008133300000000, -0.0004438300000000, 0.0008535000000000 ] - [ -0.0008132000000000, 0.0002945300000000, -0.0010445800000000 ] - [ -0.0008132000000000, -0.0002945300000000, -0.0010445800000000 ] - [ 0.0065940200000000, 0.0000000000000000, -0.0001606800000000 ] - [ 0.0012371700000000, 0.0000000000000000, 0.0001835100000000 ] - [ 0.0003051400000000, 0.0000000000000000, 0.0000259600000000 ] - [ 0.0000283400000000, 0.0000000000000000, 0.0002149700000000 ] - [ -0.0015659900000000, 0.0000000000000000, -0.0019197300000000 ] - [ -0.0004901700000000, 0.0000000000000000, -0.0004471100000000 ] - [ -0.0006944000000000, 0.0000000000000000, 0.0047972400000000 ] - [ -0.0004263700000000, 0.0000000000000000, 0.0000948800000000 ] - [ 0.0006269000000000, -0.0085015600000000, -0.0050384200000000 ] - [ 0.0006269000000000, 0.0085015600000000, -0.0050384200000000 ] - [ -0.0001700400000000, -0.0000914100000000, 0.0003410500000000 ] - [ -0.0001700400000000, 0.0000914100000000, 0.0003410500000000 ] - [ 0.0032851200000000, 0.0087211900000000, -0.0025423100000000 ] - [ 0.0032851200000000, -0.0087211900000000, -0.0025423100000000 ] - [ 0.0001533900000000, 0.0000251900000000, -0.0001709600000000 ] - [ 0.0001533900000000, -0.0000251900000000, -0.0001709600000000 ] - [ 0.0003686000000000, 0.0000000000000000, 0.0006799000000000 ] - [ 0.0002955800000000, 0.0000000000000000, 0.0002919600000000 ] - [ 0.0087326900000000, 0.0000000000000000, -0.0035603900000000 ] - [ 0.0008469900000000, 0.0000000000000000, -0.0002529000000000 ] - [ 0.0015518000000000, 0.0000000000000000, 0.0012743900000000 ] - [ 0.0005749800000000, 0.0000000000000000, 0.0011346700000000 ] - [ 0.0015187800000000, 0.0000000000000000, -0.0001001700000000 ] - [ 0.0005395600000000, 0.0000000000000000, 0.0010173300000000 ] - [ -0.0016787000000000, 0.0009737000000000, 0.0007019300000000 ] - [ -0.0016787000000000, -0.0009737000000000, 0.0007019300000000 ] - [ -0.0002661600000000, 0.0000209300000000, -0.0013807200000000 ] - [ -0.0002661600000000, -0.0000209300000000, -0.0013807200000000 ] - [ 0.0002506900000000, -0.0014305400000000, 0.0018140700000000 ] - [ 0.0002506900000000, 0.0014305400000000, 0.0018140700000000 ] - [ -0.0003269100000000, 0.0000099600000000, 0.0009997800000000 ] - [ -0.0003269100000000, -0.0000099600000000, 0.0009997800000000 ] - [ 0.0000720700000000, 0.0000000000000000, -0.0013052200000000 ] - [ 0.0001539900000000, 0.0000000000000000, -0.0012359500000000 ] - [ -0.0023777200000000, 0.0000000000000000, -0.0017826300000000 ] - [ -0.0000882100000000, 0.0000000000000000, -0.0011340400000000 ] - [ -0.0000131200000000, 0.0000000000000000, 0.0003601800000000 ] - [ -0.0001070300000000, 0.0000000000000000, -0.0004809200000000 ] - [ -0.0010426000000000, 0.0000000000000000, -0.0015541200000000 ] - [ -0.0001137000000000, 0.0000000000000000, -0.0006968600000000 ] - [ 0.0016299700000000, 0.0013222600000000, 0.0018299900000000 ] - [ 0.0016299700000000, -0.0013222600000000, 0.0018299900000000 ] - [ 0.0004291700000000, 0.0000672700000000, 0.0006353000000000 ] - [ 0.0004291700000000, -0.0000672700000000, 0.0006353000000000 ] - [ -0.0019898900000000, -0.0010193000000000, 0.0004205900000000 ] - [ -0.0019898900000000, 0.0010193000000000, 0.0004205900000000 ] - [ 0.0001259800000000, -0.0000107700000000, -0.0006105200000000 ] - [ 0.0001259800000000, 0.0000107700000000, -0.0006105200000000 ] - [ -0.0002497700000000, 0.0000000000000000, 0.0005107100000000 ] - [ -0.0003549700000000, 0.0000000000000000, 0.0006122200000000 ] - [ -0.0026233300000000, 0.0000000000000000, 0.0017739800000000 ] - [ -0.0005739300000000, 0.0000000000000000, 0.0009055800000000 ] - [ 0.0005912500000000, -0.0006084000000000, -0.0000986600000000 ] - [ 0.0004744900000000, -0.0004254900000000, -0.0002966200000000 ] - [ 0.0010903400000000, -0.0000479700000000, -0.0014825500000000 ] - [ 0.0005046800000000, -0.0002802500000000, -0.0004247400000000 ] - [ 0.0013258200000000, 0.0017784800000000, 0.0025873200000000 ] - [ -0.0003766300000000, -0.0027881000000000, 0.0000989300000000 ] - [ -0.0002521100000000, -0.0003729400000000, 0.0003334800000000 ] - [ -0.0002169900000000, -0.0004081200000000, 0.0003274100000000 ] - [ -0.0003293500000000, -0.0021434500000000, -0.0009874400000000 ] - [ 0.0007899700000000, 0.0019679300000000, 0.0016532600000000 ] - [ -0.0003254600000000, 0.0002903000000000, -0.0002877700000000 ] - [ -0.0002892100000000, 0.0003027500000000, -0.0002639700000000 ] - [ 0.0000170200000000, 0.0003840100000000, 0.0001613200000000 ] - [ 0.0001070200000000, 0.0003606800000000, 0.0002977600000000 ] - [ -0.0011607700000000, -0.0008631600000000, 0.0015531200000000 ] - [ -0.0000705200000000, 0.0001841400000000, 0.0004042900000000 ] - [ -0.0003766300000000, 0.0027881000000000, 0.0000989300000000 ] - [ 0.0013258200000000, -0.0017784800000000, 0.0025873200000000 ] - [ -0.0002169900000000, 0.0004081200000000, 0.0003274100000000 ] - [ -0.0002521100000000, 0.0003729400000000, 0.0003334800000000 ] - [ 0.0005912500000000, 0.0006084000000000, -0.0000986600000000 ] - [ 0.0004744900000000, 0.0004254900000000, -0.0002966200000000 ] - [ 0.0010903400000000, 0.0000479700000000, -0.0014825500000000 ] - [ 0.0005046800000000, 0.0002802500000000, -0.0004247400000000 ] - [ 0.0000170200000000, -0.0003840100000000, 0.0001613200000000 ] - [ 0.0001070200000000, -0.0003606800000000, 0.0002977600000000 ] - [ -0.0011607700000000, 0.0008631600000000, 0.0015531200000000 ] - [ -0.0000705200000000, -0.0001841400000000, 0.0004042900000000 ] - [ 0.0007899700000000, -0.0019679300000000, 0.0016532600000000 ] - [ -0.0003293500000000, 0.0021434500000000, -0.0009874400000000 ] - [ -0.0002892100000000, -0.0003027500000000, -0.0002639700000000 ] - [ -0.0003254600000000, -0.0002903000000000, -0.0002877700000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0187530600000000, 0.0000000000000000, 0.0015346500000000 ] - [ 0.0014505000000000, 0.0000000000000000, -0.0002960800000000 ] - [ 0.0000975300000000, 0.0000000000000000, -0.0002721100000000 ] - [ 0.0000125800000000, 0.0000000000000000, -0.0001887800000000 ] - [ -0.0001351800000000, 0.0000800900000000, 0.0005273100000000 ] - [ -0.0001351800000000, -0.0000800900000000, 0.0005273100000000 ] - [ -0.0016507000000000, 0.0007956800000000, -0.0009251700000000 ] - [ -0.0016507000000000, -0.0007956800000000, -0.0009251700000000 ] - [ 0.0010385800000000, -0.0004492900000000, -0.0012002100000000 ] - [ 0.0010385800000000, 0.0004492900000000, -0.0012002100000000 ] - [ 0.0010386800000000, -0.0002980300000000, 0.0007022100000000 ] - [ 0.0010386800000000, 0.0002980300000000, 0.0007022100000000 ] - [ -0.0068316300000000, 0.0000000000000000, 0.0005269100000000 ] - [ -0.0014739000000000, 0.0000000000000000, 0.0001650400000000 ] - [ -0.0005387500000000, 0.0000000000000000, 0.0003188400000000 ] - [ -0.0002643000000000, 0.0000000000000000, 0.0001309600000000 ] - [ 0.0016689700000000, 0.0000000000000000, 0.0016019000000000 ] - [ 0.0005289300000000, 0.0000000000000000, 0.0001680900000000 ] - [ 0.0007514400000000, 0.0000000000000000, -0.0050390800000000 ] - [ 0.0004646800000000, 0.0000000000000000, -0.0003749500000000 ] - [ -0.0006200500000000, 0.0085698600000000, 0.0053712200000000 ] - [ -0.0006200500000000, -0.0085698600000000, 0.0053712200000000 ] - [ 0.0001388000000000, 0.0000898100000000, -0.0000614800000000 ] - [ 0.0001388000000000, -0.0000898100000000, -0.0000614800000000 ] - [ -0.0033481600000000, -0.0086581800000000, 0.0022239900000000 ] - [ -0.0033481600000000, 0.0086581800000000, 0.0022239900000000 ] - [ -0.0001908700000000, -0.0000253800000000, -0.0001082700000000 ] - [ -0.0001908700000000, 0.0000253800000000, -0.0001082700000000 ] - [ -0.0003395800000000, 0.0000000000000000, -0.0003894400000000 ] - [ -0.0002625100000000, 0.0000000000000000, -0.0000103200000000 ] - [ -0.0086674300000000, 0.0000000000000000, 0.0037968600000000 ] - [ -0.0008171700000000, 0.0000000000000000, 0.0005294000000000 ] - [ -0.0009864600000000, 0.0000000000000000, 0.0010470400000000 ] - [ 0.0000150400000000, 0.0000000000000000, 0.0011517000000000 ] - [ -0.0009228800000000, 0.0000000000000000, 0.0023771600000000 ] - [ 0.0000504700000000, 0.0000000000000000, 0.0012691800000000 ] - [ 0.0010842900000000, -0.0009833600000000, -0.0029990000000000 ] - [ 0.0010842900000000, 0.0009833600000000, -0.0029990000000000 ] - [ -0.0003273000000000, -0.0000204900000000, -0.0009031600000000 ] - [ -0.0003273000000000, 0.0000204900000000, -0.0009031600000000 ] - [ -0.0008063000000000, 0.0014476200000000, 0.0004842100000000 ] - [ -0.0008063000000000, -0.0014476200000000, 0.0004842100000000 ] - [ -0.0002635700000000, -0.0000097400000000, 0.0012861200000000 ] - [ -0.0002635700000000, 0.0000097400000000, 0.0012861200000000 ] - [ 0.0005183300000000, 0.0000000000000000, -0.0009831700000000 ] - [ 0.0004379600000000, 0.0000000000000000, -0.0010496900000000 ] - [ 0.0029700700000000, 0.0000000000000000, -0.0004916000000000 ] - [ 0.0006819500000000, 0.0000000000000000, -0.0011490800000000 ] - [ -0.0005323200000000, 0.0000000000000000, -0.0016695800000000 ] - [ -0.0004151300000000, 0.0000000000000000, -0.0008198800000000 ] - [ 0.0005067900000000, 0.0000000000000000, 0.0002459200000000 ] - [ -0.0004094000000000, 0.0000000000000000, -0.0006030500000000 ] - [ -0.0011418900000000, -0.0013168700000000, -0.0005390700000000 ] - [ -0.0011418900000000, 0.0013168700000000, -0.0005390700000000 ] - [ 0.0000895500000000, -0.0000663800000000, 0.0006630800000000 ] - [ 0.0000895500000000, 0.0000663800000000, 0.0006630800000000 ] - [ 0.0025165400000000, 0.0010102200000000, -0.0017158900000000 ] - [ 0.0025165400000000, -0.0010102200000000, -0.0017158900000000 ] - [ 0.0003957400000000, 0.0000106900000000, -0.0006891700000000 ] - [ 0.0003957400000000, -0.0000106900000000, -0.0006891700000000 ] - [ -0.0002652400000000, 0.0000000000000000, 0.0007853600000000 ] - [ -0.0001650400000000, 0.0000000000000000, 0.0006859200000000 ] - [ 0.0021717000000000, 0.0000000000000000, -0.0005423000000000 ] - [ 0.0000558200000000, 0.0000000000000000, 0.0003928100000000 ] - [ -0.0000810500000000, -0.0000759200000000, -0.0005905800000000 ] - [ 0.0000431300000000, -0.0002490800000000, -0.0004040800000000 ] - [ -0.0005871200000000, -0.0006339600000000, 0.0007480400000000 ] - [ 0.0000117800000000, -0.0003937400000000, -0.0002761200000000 ] - [ -0.0019922600000000, -0.0023855700000000, -0.0018966400000000 ] - [ -0.0001475300000000, 0.0021277100000000, 0.0005991600000000 ] - [ -0.0002681500000000, -0.0003017700000000, 0.0003658900000000 ] - [ -0.0003026700000000, -0.0002659900000000, 0.0003726800000000 ] - [ -0.0001837500000000, 0.0028064800000000, 0.0002878000000000 ] - [ -0.0011962900000000, -0.0013579000000000, -0.0022836000000000 ] - [ -0.0001925500000000, 0.0003850400000000, -0.0004131500000000 ] - [ -0.0002284200000000, 0.0003724600000000, -0.0004363900000000 ] - [ 0.0005038100000000, 0.0002904900000000, 0.0005312900000000 ] - [ 0.0004127300000000, 0.0003142100000000, 0.0004002400000000 ] - [ 0.0016771000000000, 0.0015295700000000, -0.0008427900000000 ] - [ 0.0005910200000000, 0.0004897100000000, 0.0002972000000000 ] - [ -0.0001475300000000, -0.0021277100000000, 0.0005991600000000 ] - [ -0.0019922600000000, 0.0023855700000000, -0.0018966400000000 ] - [ -0.0003026700000000, 0.0002659900000000, 0.0003726800000000 ] - [ -0.0002681500000000, 0.0003017700000000, 0.0003658900000000 ] - [ -0.0000810500000000, 0.0000759200000000, -0.0005905800000000 ] - [ 0.0000431300000000, 0.0002490800000000, -0.0004040800000000 ] - [ -0.0005871200000000, 0.0006339600000000, 0.0007480400000000 ] - [ 0.0000117800000000, 0.0003937400000000, -0.0002761200000000 ] - [ 0.0005038100000000, -0.0002904900000000, 0.0005312900000000 ] - [ 0.0004127300000000, -0.0003142100000000, 0.0004002400000000 ] - [ 0.0016771000000000, -0.0015295700000000, -0.0008427900000000 ] - [ 0.0005910200000000, -0.0004897100000000, 0.0002972000000000 ] - [ -0.0011962900000000, 0.0013579000000000, -0.0022836000000000 ] - [ -0.0001837500000000, -0.0028064800000000, 0.0002878000000000 ] - [ -0.0002284200000000, -0.0003724600000000, -0.0004363900000000 ] - [ -0.0001925500000000, -0.0003850400000000, -0.0004131500000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0001281600000000, -0.0136586100000000, -0.0001884100000000 ] - [ -0.0001192000000000, 0.0035670700000000, -0.0001738800000000 ] - [ -0.0001183900000000, -0.0003986400000000, -0.0001737800000000 ] - [ -0.0001177500000000, 0.0004053000000000, -0.0001733300000000 ] - [ 0.0000379700000000, 0.0000066400000000, 0.0006523800000000 ] - [ 0.0001981000000000, 0.0000107000000000, -0.0003035500000000 ] - [ -0.0006758400000000, 0.0005106500000000, -0.0011133400000000 ] - [ 0.0009107900000000, 0.0005192200000000, 0.0014552300000000 ] - [ 0.0004138400000000, 0.0004532300000000, 0.0017266500000000 ] - [ -0.0001786000000000, 0.0004627800000000, -0.0020659000000000 ] - [ 0.0005639600000000, 0.0004532400000000, -0.0020505000000000 ] - [ -0.0003293200000000, 0.0004627600000000, 0.0016935100000000 ] - [ -0.0001167200000000, -0.0032116500000000, 0.0001716700000000 ] - [ -0.0001171100000000, 0.0018645900000000, 0.0001745400000000 ] - [ -0.0001174200000000, -0.0003814400000000, 0.0001746400000000 ] - [ -0.0001175800000000, 0.0003914500000000, 0.0001729500000000 ] - [ 0.0000357600000000, -0.0015815700000000, -0.0001631000000000 ] - [ 0.0000165400000000, 0.0014353600000000, -0.0001355600000000 ] - [ 0.0000229000000000, -0.0079311400000000, -0.0001206700000000 ] - [ 0.0000161800000000, 0.0020474700000000, -0.0001448000000000 ] - [ -0.0052041100000000, 0.0054492500000000, 0.0020942700000000 ] - [ 0.0051129100000000, 0.0054564300000000, -0.0018177100000000 ] - [ -0.0001104600000000, 0.0000084600000000, -0.0002651900000000 ] - [ 0.0000756800000000, 0.0000120600000000, 0.0005463900000000 ] - [ 0.0066956200000000, 0.0060040600000000, 0.0018049800000000 ] - [ -0.0066516900000000, 0.0060011700000000, -0.0020410200000000 ] - [ 0.0001894500000000, -0.0000195500000000, -0.0001261400000000 ] - [ -0.0002238000000000, -0.0000166600000000, -0.0001542800000000 ] - [ 0.0000163100000000, -0.0012607500000000, 0.0001403900000000 ] - [ 0.0000174200000000, 0.0011259700000000, 0.0001420400000000 ] - [ -0.0000047700000000, -0.0016333500000000, 0.0001519900000000 ] - [ 0.0000209400000000, 0.0017637400000000, 0.0001359200000000 ] - [ 0.0002859800000000, 0.0009474800000000, 0.0011541600000000 ] - [ 0.0002959100000000, -0.0006407000000000, 0.0011402800000000 ] - [ 0.0002972800000000, 0.0012300200000000, 0.0011392500000000 ] - [ 0.0002949500000000, -0.0005165800000000, 0.0011443700000000 ] - [ 0.0014394700000000, -0.0005243500000000, -0.0025749200000000 ] - [ -0.0020222400000000, -0.0005289100000000, 0.0002865500000000 ] - [ -0.0003165800000000, -0.0000013100000000, -0.0008105300000000 ] - [ -0.0002754900000000, -0.0000024900000000, -0.0014748700000000 ] - [ -0.0023114200000000, -0.0010801000000000, 0.0004538600000000 ] - [ 0.0017225000000000, -0.0011393300000000, 0.0018053100000000 ] - [ -0.0003424800000000, 0.0000068500000000, 0.0008377900000000 ] - [ -0.0002488400000000, 0.0000059400000000, 0.0014468300000000 ] - [ 0.0002955800000000, 0.0002631500000000, -0.0011429000000000 ] - [ 0.0002958000000000, -0.0002396200000000, -0.0011426400000000 ] - [ 0.0003004800000000, 0.0006275600000000, -0.0011419100000000 ] - [ 0.0002954400000000, -0.0006076400000000, -0.0011410300000000 ] - [ -0.0002671800000000, 0.0005943000000000, -0.0006477900000000 ] - [ -0.0002609400000000, -0.0004426700000000, -0.0006516400000000 ] - [ -0.0002646000000000, 0.0012410300000000, -0.0006529100000000 ] - [ -0.0002607200000000, -0.0004426000000000, -0.0006494600000000 ] - [ 0.0019378100000000, -0.0014278400000000, -0.0000429100000000 ] - [ -0.0014005200000000, -0.0014442600000000, 0.0013494400000000 ] - [ 0.0004511600000000, -0.0000142300000000, 0.0009013300000000 ] - [ 0.0000725100000000, -0.0000155700000000, 0.0003997300000000 ] - [ -0.0019586000000000, -0.0005579200000000, -0.0001443400000000 ] - [ 0.0024656400000000, -0.0005611400000000, -0.0011567200000000 ] - [ 0.0001969800000000, 0.0000025500000000, -0.0006827200000000 ] - [ 0.0003259800000000, 0.0000018100000000, -0.0006177700000000 ] - [ -0.0002607200000000, 0.0003276200000000, 0.0006500100000000 ] - [ -0.0002619700000000, -0.0003316600000000, 0.0006497900000000 ] - [ -0.0002499300000000, 0.0009248600000000, 0.0006435800000000 ] - [ -0.0002641200000000, -0.0007366100000000, 0.0006524700000000 ] - [ 0.0001919300000000, 0.0003010000000000, -0.0004453600000000 ] - [ 0.0004005900000000, -0.0009374000000000, -0.0003329000000000 ] - [ 0.0001991700000000, 0.0029345100000000, -0.0014884800000000 ] - [ 0.0002949300000000, -0.0014014800000000, 0.0000175200000000 ] - [ -0.0007488400000000, -0.0000777300000000, -0.0004736100000000 ] - [ -0.0008883700000000, -0.0024970400000000, -0.0002491800000000 ] - [ -0.0002540900000000, -0.0001593300000000, 0.0004107400000000 ] - [ -0.0002665200000000, -0.0005160700000000, 0.0002885300000000 ] - [ -0.0006954600000000, -0.0021703200000000, -0.0016554000000000 ] - [ -0.0004195200000000, 0.0008279400000000, -0.0010062300000000 ] - [ -0.0003553100000000, 0.0001607700000000, -0.0001721500000000 ] - [ -0.0001715000000000, 0.0005203800000000, -0.0004989900000000 ] - [ 0.0001088100000000, 0.0009650900000000, 0.0001085000000000 ] - [ 0.0003965500000000, -0.0002469300000000, 0.0005378900000000 ] - [ 0.0003590300000000, 0.0011548000000000, 0.0001874800000000 ] - [ 0.0002082800000000, -0.0004893000000000, 0.0004514900000000 ] - [ 0.0003774200000000, -0.0018199400000000, 0.0009523100000000 ] - [ 0.0001608400000000, 0.0005400200000000, 0.0011892900000000 ] - [ -0.0002523600000000, 0.0001571300000000, 0.0004130900000000 ] - [ -0.0002650200000000, 0.0005127400000000, 0.0002901600000000 ] - [ 0.0003230500000000, 0.0009864900000000, -0.0002440000000000 ] - [ 0.0001179700000000, -0.0002662600000000, -0.0003714200000000 ] - [ 0.0003058700000000, 0.0036215500000000, 0.0007490400000000 ] - [ 0.0002249400000000, -0.0007291600000000, -0.0007146800000000 ] - [ 0.0004091700000000, 0.0002903100000000, 0.0005931200000000 ] - [ 0.0001216500000000, -0.0009198400000000, 0.0001611300000000 ] - [ 0.0001658500000000, 0.0004734900000000, 0.0005065700000000 ] - [ 0.0003084200000000, -0.0011587000000000, 0.0002534300000000 ] - [ -0.0000361900000000, 0.0002128800000000, 0.0003238200000000 ] - [ 0.0001694700000000, -0.0028408100000000, 0.0009425400000000 ] - [ -0.0003475400000000, -0.0001512300000000, -0.0002019000000000 ] - [ -0.0001637500000000, -0.0005134800000000, -0.0005283800000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0018309800000000, 0.0000000000000000, -0.0171245500000000 ] - [ 0.0000045000000000, 0.0000000000000000, -0.0017388400000000 ] - [ -0.0000185500000000, 0.0000000000000000, 0.0021449000000000 ] - [ -0.0001026100000000, 0.0000000000000000, 0.0009554400000000 ] - [ -0.0002364200000000, 0.0004800500000000, 0.0011027600000000 ] - [ -0.0002364200000000, -0.0004800500000000, 0.0011027600000000 ] - [ 0.0012074400000000, -0.0012820800000000, -0.0006446800000000 ] - [ 0.0012074400000000, 0.0012820800000000, -0.0006446800000000 ] - [ 0.0009954600000000, 0.0018795600000000, 0.0011904600000000 ] - [ 0.0009954600000000, -0.0018795600000000, 0.0011904600000000 ] - [ -0.0009043200000000, -0.0018892200000000, 0.0011960200000000 ] - [ -0.0009043200000000, 0.0018892200000000, 0.0011960200000000 ] - [ 0.0002274400000000, 0.0000000000000000, -0.0015409400000000 ] - [ -0.0001264800000000, 0.0000000000000000, -0.0006574000000000 ] - [ 0.0000277700000000, 0.0000000000000000, 0.0017092000000000 ] - [ -0.0001595600000000, 0.0000000000000000, 0.0010330300000000 ] - [ -0.0074910200000000, 0.0000000000000000, 0.0098348800000000 ] - [ -0.0002550100000000, 0.0000000000000000, 0.0001317000000000 ] - [ 0.0029053300000000, 0.0000000000000000, 0.0105984900000000 ] - [ 0.0002749000000000, 0.0000000000000000, 0.0002061700000000 ] - [ -0.0032550000000000, 0.0013636200000000, -0.0031535500000000 ] - [ -0.0032550000000000, -0.0013636200000000, -0.0031535500000000 ] - [ 0.0003738400000000, -0.0002235500000000, 0.0019689500000000 ] - [ 0.0003738400000000, 0.0002235500000000, 0.0019689500000000 ] - [ -0.0009544500000000, 0.0033581000000000, -0.0070431900000000 ] - [ -0.0009544500000000, -0.0033581000000000, -0.0070431900000000 ] - [ 0.0000989900000000, -0.0001196200000000, 0.0018594900000000 ] - [ 0.0000989900000000, 0.0001196200000000, 0.0018594900000000 ] - [ 0.0007450600000000, 0.0000000000000000, 0.0016080500000000 ] - [ 0.0002731000000000, 0.0000000000000000, 0.0010677000000000 ] - [ -0.0066750100000000, 0.0000000000000000, 0.0024569300000000 ] - [ -0.0001102800000000, 0.0000000000000000, -0.0007974900000000 ] - [ 0.0039976200000000, 0.0000000000000000, 0.0009318800000000 ] - [ 0.0004610600000000, 0.0000000000000000, 0.0013236500000000 ] - [ 0.0015586100000000, 0.0000000000000000, -0.0020130000000000 ] - [ 0.0001690800000000, 0.0000000000000000, 0.0007489400000000 ] - [ 0.0001415000000000, -0.0001855000000000, -0.0007197700000000 ] - [ 0.0001415000000000, 0.0001855000000000, -0.0007197700000000 ] - [ -0.0001845400000000, 0.0001343800000000, -0.0017492500000000 ] - [ -0.0001845400000000, -0.0001343800000000, -0.0017492500000000 ] - [ 0.0012352800000000, 0.0001313200000000, 0.0039912500000000 ] - [ 0.0012352800000000, -0.0001313200000000, 0.0039912500000000 ] - [ -0.0006629500000000, 0.0000045300000000, 0.0000676900000000 ] - [ -0.0006629500000000, -0.0000045300000000, 0.0000676900000000 ] - [ -0.0000566700000000, 0.0000000000000000, -0.0021146500000000 ] - [ 0.0001159500000000, 0.0000000000000000, -0.0017730100000000 ] - [ 0.0019125100000000, 0.0000000000000000, 0.0001626400000000 ] - [ 0.0003960300000000, 0.0000000000000000, -0.0004448800000000 ] - [ 0.0021007600000000, 0.0000000000000000, -0.0016211100000000 ] - [ -0.0000859700000000, 0.0000000000000000, -0.0006025200000000 ] - [ -0.0028328600000000, 0.0000000000000000, -0.0029030800000000 ] - [ -0.0004753400000000, 0.0000000000000000, -0.0009094100000000 ] - [ 0.0020060900000000, -0.0011434500000000, 0.0018316800000000 ] - [ 0.0020060900000000, 0.0011434500000000, 0.0018316800000000 ] - [ -0.0001883200000000, 0.0001562600000000, -0.0001266700000000 ] - [ -0.0001883200000000, -0.0001562600000000, -0.0001266700000000 ] - [ -0.0003308100000000, -0.0004095600000000, 0.0009979300000000 ] - [ -0.0003308100000000, 0.0004095600000000, 0.0009979300000000 ] - [ 0.0005363900000000, 0.0000259700000000, -0.0013001700000000 ] - [ 0.0005363900000000, -0.0000259700000000, -0.0013001700000000 ] - [ -0.0004143100000000, 0.0000000000000000, -0.0000534900000000 ] - [ -0.0002342700000000, 0.0000000000000000, 0.0002021400000000 ] - [ 0.0019048900000000, 0.0000000000000000, 0.0009806700000000 ] - [ -0.0003619700000000, 0.0000000000000000, 0.0011138400000000 ] - [ 0.0010169100000000, 0.0014089400000000, -0.0030982200000000 ] - [ 0.0004050600000000, -0.0005464500000000, -0.0006894900000000 ] - [ -0.0000679600000000, 0.0004189700000000, -0.0012865400000000 ] - [ 0.0002013400000000, 0.0000450800000000, -0.0001839300000000 ] - [ -0.0002551300000000, 0.0000528400000000, 0.0021725100000000 ] - [ 0.0001395100000000, 0.0003956800000000, 0.0016659600000000 ] - [ -0.0002682000000000, -0.0004820700000000, -0.0004374300000000 ] - [ -0.0003394300000000, -0.0005981200000000, -0.0003681700000000 ] - [ -0.0001370000000000, -0.0001586300000000, 0.0008448000000000 ] - [ 0.0003350500000000, 0.0019792000000000, 0.0029097000000000 ] - [ -0.0002069900000000, 0.0002094200000000, -0.0011847000000000 ] - [ -0.0002898500000000, 0.0000496500000000, -0.0012248900000000 ] - [ -0.0000352300000000, 0.0004837200000000, -0.0000449600000000 ] - [ -0.0000048400000000, 0.0006894400000000, 0.0001858700000000 ] - [ 0.0012958600000000, 0.0011120900000000, -0.0006259500000000 ] - [ 0.0004108600000000, -0.0000965600000000, 0.0004385700000000 ] - [ 0.0001395100000000, -0.0003956800000000, 0.0016659600000000 ] - [ -0.0002551300000000, -0.0000528400000000, 0.0021725100000000 ] - [ -0.0003394300000000, 0.0005981200000000, -0.0003681700000000 ] - [ -0.0002682000000000, 0.0004820700000000, -0.0004374300000000 ] - [ 0.0010169100000000, -0.0014089400000000, -0.0030982200000000 ] - [ 0.0004050600000000, 0.0005464500000000, -0.0006894900000000 ] - [ -0.0000679600000000, -0.0004189700000000, -0.0012865400000000 ] - [ 0.0002013400000000, -0.0000450800000000, -0.0001839300000000 ] - [ -0.0000352300000000, -0.0004837200000000, -0.0000449600000000 ] - [ -0.0000048400000000, -0.0006894400000000, 0.0001858700000000 ] - [ 0.0012958600000000, -0.0011120900000000, -0.0006259500000000 ] - [ 0.0004108600000000, 0.0000965600000000, 0.0004385700000000 ] - [ 0.0003350500000000, -0.0019792000000000, 0.0029097000000000 ] - [ -0.0001370000000000, 0.0001586300000000, 0.0008448000000000 ] - [ -0.0002898500000000, -0.0000496500000000, -0.0012248900000000 ] - [ -0.0002069900000000, -0.0002094200000000, -0.0011847000000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0015928500000000, 0.0000000000000000, 0.0168516800000000 ] - [ -0.0002389200000000, 0.0000000000000000, 0.0013928900000000 ] - [ -0.0002154400000000, 0.0000000000000000, -0.0024923700000000 ] - [ -0.0001332300000000, 0.0000000000000000, -0.0013038700000000 ] - [ 0.0004680900000000, -0.0004759700000000, -0.0007616100000000 ] - [ 0.0004680900000000, 0.0004759700000000, -0.0007616100000000 ] - [ -0.0009781800000000, 0.0012867800000000, 0.0010076900000000 ] - [ -0.0009781800000000, -0.0012867800000000, 0.0010076900000000 ] - [ -0.0007515500000000, -0.0018643800000000, -0.0015449000000000 ] - [ -0.0007515500000000, 0.0018643800000000, -0.0015449000000000 ] - [ 0.0011491300000000, 0.0019032500000000, -0.0015394600000000 ] - [ 0.0011491300000000, -0.0019032500000000, -0.0015394600000000 ] - [ -0.0004604100000000, 0.0000000000000000, 0.0018703600000000 ] - [ -0.0001083100000000, 0.0000000000000000, 0.0009994300000000 ] - [ -0.0002651600000000, 0.0000000000000000, -0.0013638800000000 ] - [ -0.0000757300000000, 0.0000000000000000, -0.0006853200000000 ] - [ 0.0074314600000000, 0.0000000000000000, -0.0100153400000000 ] - [ 0.0002868400000000, 0.0000000000000000, -0.0004237500000000 ] - [ -0.0029152100000000, 0.0000000000000000, -0.0109869900000000 ] - [ -0.0002424200000000, 0.0000000000000000, -0.0004798200000000 ] - [ 0.0032189700000000, -0.0014122100000000, 0.0033875600000000 ] - [ 0.0032189700000000, 0.0014122100000000, 0.0033875600000000 ] - [ -0.0004131500000000, 0.0002280000000000, -0.0016892200000000 ] - [ -0.0004131500000000, -0.0002280000000000, -0.0016892200000000 ] - [ 0.0008880400000000, -0.0033980300000000, 0.0067606400000000 ] - [ 0.0008880400000000, 0.0033980300000000, 0.0067606400000000 ] - [ -0.0001319200000000, 0.0001226000000000, -0.0021415900000000 ] - [ -0.0001319200000000, -0.0001226000000000, -0.0021415900000000 ] - [ -0.0007025300000000, 0.0000000000000000, -0.0013380200000000 ] - [ -0.0002369000000000, 0.0000000000000000, -0.0007941800000000 ] - [ 0.0067396500000000, 0.0000000000000000, -0.0021768400000000 ] - [ 0.0001425700000000, 0.0000000000000000, 0.0010899200000000 ] - [ -0.0033732000000000, 0.0000000000000000, 0.0015869000000000 ] - [ 0.0001301200000000, 0.0000000000000000, 0.0009670600000000 ] - [ -0.0009734300000000, 0.0000000000000000, 0.0043167900000000 ] - [ 0.0004249500000000, 0.0000000000000000, 0.0015333800000000 ] - [ -0.0007391100000000, 0.0001912300000000, -0.0015499700000000 ] - [ -0.0007391100000000, -0.0001912300000000, -0.0015499700000000 ] - [ -0.0004057600000000, -0.0001358200000000, -0.0005390100000000 ] - [ -0.0004057600000000, 0.0001358200000000, -0.0005390100000000 ] - [ -0.0018143100000000, -0.0001120100000000, -0.0017150900000000 ] - [ -0.0018143100000000, 0.0001120100000000, -0.0017150900000000 ] - [ 0.0000708000000000, -0.0000056200000000, 0.0022176500000000 ] - [ 0.0000708000000000, 0.0000056200000000, 0.0022176500000000 ] - [ 0.0006483000000000, 0.0000000000000000, -0.0001683200000000 ] - [ 0.0004769800000000, 0.0000000000000000, -0.0005100200000000 ] - [ -0.0013298400000000, 0.0000000000000000, -0.0024577900000000 ] - [ 0.0001958600000000, 0.0000000000000000, -0.0018441300000000 ] - [ -0.0025908700000000, 0.0000000000000000, 0.0003215100000000 ] - [ -0.0004321400000000, 0.0000000000000000, -0.0006932000000000 ] - [ 0.0023312100000000, 0.0000000000000000, 0.0016162400000000 ] - [ -0.0000478400000000, 0.0000000000000000, -0.0003939700000000 ] - [ -0.0014787600000000, 0.0011546000000000, -0.0005088200000000 ] - [ -0.0014787600000000, -0.0011546000000000, -0.0005088200000000 ] - [ 0.0007118900000000, -0.0001582700000000, 0.0014278800000000 ] - [ 0.0007118900000000, 0.0001582700000000, 0.0014278800000000 ] - [ 0.0008639800000000, 0.0004130200000000, -0.0023045300000000 ] - [ 0.0008639800000000, -0.0004130200000000, -0.0023045300000000 ] - [ -0.0000154300000000, -0.0000266300000000, 0.0000007100000000 ] - [ -0.0000154300000000, 0.0000266300000000, 0.0000007100000000 ] - [ -0.0001143800000000, 0.0000000000000000, 0.0013542200000000 ] - [ -0.0002907600000000, 0.0000000000000000, 0.0010989500000000 ] - [ -0.0023627900000000, 0.0000000000000000, 0.0002593200000000 ] - [ -0.0001576800000000, 0.0000000000000000, 0.0001798000000000 ] - [ -0.0004902300000000, -0.0020677800000000, 0.0023789800000000 ] - [ 0.0001145100000000, -0.0001291900000000, -0.0000089500000000 ] - [ 0.0005494800000000, -0.0011369200000000, 0.0004876200000000 ] - [ 0.0003179600000000, -0.0007182700000000, -0.0005225600000000 ] - [ -0.0002739800000000, -0.0006965600000000, -0.0014598700000000 ] - [ -0.0006592100000000, -0.0010816900000000, -0.0009661000000000 ] - [ -0.0002493500000000, -0.0001939400000000, 0.0011378200000000 ] - [ -0.0001784300000000, -0.0000721000000000, 0.0010710200000000 ] - [ -0.0003810700000000, 0.0008409000000000, -0.0015407700000000 ] - [ -0.0008157100000000, -0.0013392900000000, -0.0036016600000000 ] - [ -0.0003122500000000, 0.0004629100000000, 0.0004834400000000 ] - [ -0.0002298500000000, 0.0006264700000000, 0.0005242600000000 ] - [ 0.0005511300000000, 0.0001880300000000, 0.0007518600000000 ] - [ 0.0005215800000000, -0.0000152300000000, 0.0005182800000000 ] - [ -0.0007804100000000, -0.0004396400000000, 0.0013247400000000 ] - [ 0.0001063300000000, 0.0007720300000000, 0.0002586700000000 ] - [ -0.0006592100000000, 0.0010816900000000, -0.0009661000000000 ] - [ -0.0002739800000000, 0.0006965600000000, -0.0014598700000000 ] - [ -0.0001784300000000, 0.0000721000000000, 0.0010710200000000 ] - [ -0.0002493500000000, 0.0001939400000000, 0.0011378200000000 ] - [ -0.0004902300000000, 0.0020677800000000, 0.0023789800000000 ] - [ 0.0001145100000000, 0.0001291900000000, -0.0000089500000000 ] - [ 0.0005494800000000, 0.0011369200000000, 0.0004876200000000 ] - [ 0.0003179600000000, 0.0007182700000000, -0.0005225600000000 ] - [ 0.0005511300000000, -0.0001880300000000, 0.0007518600000000 ] - [ 0.0005215800000000, 0.0000152300000000, 0.0005182800000000 ] - [ -0.0007804100000000, 0.0004396400000000, 0.0013247400000000 ] - [ 0.0001063300000000, -0.0007720300000000, 0.0002586700000000 ] - [ -0.0008157100000000, 0.0013392900000000, -0.0036016600000000 ] - [ -0.0003810700000000, -0.0008409000000000, -0.0015407700000000 ] - [ -0.0002298500000000, -0.0006264700000000, 0.0005242600000000 ] - [ -0.0003122500000000, -0.0004629100000000, 0.0004834400000000 ]- atom: 17 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0017350900000000, 0.0000000000000000, -0.0076219900000000 ] - [ -0.0006275300000000, 0.0000000000000000, -0.0004456300000000 ] - [ -0.0008593600000000, 0.0000000000000000, 0.0027187700000000 ] - [ -0.0005639700000000, 0.0000000000000000, 0.0000856600000000 ] - [ 0.0007577300000000, -0.0051539000000000, -0.0030591400000000 ] - [ 0.0007577300000000, 0.0051539000000000, -0.0030591400000000 ] - [ -0.0000364200000000, -0.0000937200000000, 0.0005660900000000 ] - [ -0.0000364200000000, 0.0000937200000000, 0.0005660900000000 ] - [ 0.0034193000000000, 0.0066800100000000, 0.0007502700000000 ] - [ 0.0034193000000000, -0.0066800100000000, 0.0007502700000000 ] - [ 0.0002890800000000, 0.0002057200000000, -0.0002891900000000 ] - [ 0.0002890800000000, -0.0002057200000000, -0.0002891900000000 ] - [ 0.0085866100000000, 0.0000000000000000, 0.0068810300000000 ] - [ 0.0007144800000000, 0.0000000000000000, 0.0002981500000000 ] - [ 0.0002375400000000, 0.0000000000000000, -0.0005460400000000 ] - [ 0.0001616300000000, 0.0000000000000000, -0.0000800500000000 ] - [ -0.3685150500000000, 0.0000000000000000, 0.0024002600000000 ] - [ -0.0024088400000000, 0.0000000000000000, 0.0000633400000000 ] - [ -0.0008788700000000, 0.0000000000000000, -0.0008234100000000 ] - [ -0.0002900800000000, 0.0000000000000000, -0.0001710500000000 ] - [ -0.0048045500000000, -0.0029536900000000, 0.0028452900000000 ] - [ -0.0048045500000000, 0.0029536900000000, 0.0028452900000000 ] - [ -0.0007251000000000, 0.0001475600000000, -0.0006027700000000 ] - [ -0.0007251000000000, -0.0001475600000000, -0.0006027700000000 ] - [ 0.0017076200000000, 0.0005457100000000, -0.0011468300000000 ] - [ 0.0017076200000000, -0.0005457100000000, -0.0011468300000000 ] - [ 0.0017037300000000, 0.0002962700000000, 0.0004000500000000 ] - [ 0.0017037300000000, -0.0002962700000000, 0.0004000500000000 ] - [ 0.0114908900000000, 0.0000000000000000, -0.0014591800000000 ] - [ 0.0023455100000000, 0.0000000000000000, 0.0008941700000000 ] - [ 0.0019221600000000, 0.0000000000000000, 0.0007874800000000 ] - [ 0.0003873800000000, 0.0000000000000000, 0.0001809100000000 ] - [ 0.1156858400000000, 0.0000000000000000, -0.0660327400000000 ] - [ 0.0014289600000000, 0.0000000000000000, 0.0009514900000000 ] - [ 0.0004196700000000, 0.0000000000000000, 0.0008860900000000 ] - [ 0.0004057300000000, 0.0000000000000000, 0.0010718700000000 ] - [ 0.0006764000000000, 0.0020813000000000, -0.0030632900000000 ] - [ 0.0006764000000000, -0.0020813000000000, -0.0030632900000000 ] - [ -0.0002457800000000, -0.0000142300000000, -0.0010426300000000 ] - [ -0.0002457800000000, 0.0000142300000000, -0.0010426300000000 ] - [ -0.0006688300000000, -0.0003550200000000, 0.0012511900000000 ] - [ -0.0006688300000000, 0.0003550200000000, 0.0012511900000000 ] - [ -0.0008866400000000, -0.0001663400000000, 0.0001784300000000 ] - [ -0.0008866400000000, 0.0001663400000000, 0.0001784300000000 ] - [ -0.0038059600000000, 0.0000000000000000, -0.0007710400000000 ] - [ -0.0008639700000000, 0.0000000000000000, -0.0015764200000000 ] - [ -0.0003647600000000, 0.0000000000000000, -0.0026777900000000 ] - [ 0.0001553800000000, 0.0000000000000000, -0.0012828800000000 ] - [ 0.1548322000000000, 0.0000000000000000, 0.0529406900000000 ] - [ 0.0008019600000000, 0.0000000000000000, -0.0004971300000000 ] - [ 0.0003006600000000, 0.0000000000000000, -0.0004151700000000 ] - [ -0.0001006300000000, 0.0000000000000000, -0.0005952100000000 ] - [ 0.0032379900000000, -0.0001835900000000, 0.0011666900000000 ] - [ 0.0032379900000000, 0.0001835900000000, 0.0011666900000000 ] - [ 0.0007516100000000, -0.0001074100000000, 0.0008489300000000 ] - [ 0.0007516100000000, 0.0001074100000000, 0.0008489300000000 ] - [ -0.0008513300000000, 0.0001741100000000, -0.0003886100000000 ] - [ -0.0008513300000000, -0.0001741100000000, -0.0003886100000000 ] - [ -0.0008065700000000, 0.0000012000000000, -0.0002932800000000 ] - [ -0.0008065700000000, -0.0000012000000000, -0.0002932800000000 ] - [ -0.0058746200000000, 0.0000000000000000, 0.0007159800000000 ] - [ -0.0012494900000000, 0.0000000000000000, 0.0004886500000000 ] - [ -0.0015040400000000, 0.0000000000000000, 0.0010574800000000 ] - [ -0.0004387800000000, 0.0000000000000000, 0.0007020800000000 ] - [ 0.0451527800000000, -0.0090072800000000, 0.0060477700000000 ] - [ 0.0015395800000000, -0.0004412300000000, -0.0005862500000000 ] - [ 0.0007362400000000, -0.0000546300000000, 0.0003489400000000 ] - [ 0.0003937300000000, -0.0003411000000000, -0.0003251600000000 ] - [ 0.0010448800000000, 0.0003761900000000, -0.0008304900000000 ] - [ 0.0004069700000000, -0.0010960400000000, -0.0002077700000000 ] - [ 0.0003135400000000, -0.0004043600000000, 0.0007889500000000 ] - [ 0.0001130100000000, -0.0003796400000000, 0.0009922900000000 ] - [ -0.0007181800000000, 0.0001119400000000, 0.0002170500000000 ] - [ -0.0021235700000000, 0.0004429800000000, 0.0005255000000000 ] - [ -0.0005382000000000, 0.0001579000000000, -0.0004740500000000 ] - [ -0.0007263400000000, 0.0004569200000000, -0.0004801500000000 ] - [ -0.0028642400000000, 0.0005014500000000, 0.0010922700000000 ] - [ -0.0011757500000000, 0.0005631600000000, 0.0000843000000000 ] - [ -0.0000907800000000, 0.0004441900000000, 0.0002631000000000 ] - [ 0.0001203000000000, 0.0003582300000000, 0.0003582900000000 ] - [ 0.0004069700000000, 0.0010960400000000, -0.0002077700000000 ] - [ 0.0010448800000000, -0.0003761900000000, -0.0008304900000000 ] - [ 0.0001130100000000, 0.0003796400000000, 0.0009922900000000 ] - [ 0.0003135400000000, 0.0004043600000000, 0.0007889500000000 ] - [ 0.0451527800000000, 0.0090072800000000, 0.0060477700000000 ] - [ 0.0015395800000000, 0.0004412300000000, -0.0005862500000000 ] - [ 0.0007362400000000, 0.0000546300000000, 0.0003489400000000 ] - [ 0.0003937300000000, 0.0003411000000000, -0.0003251600000000 ] - [ -0.0028642400000000, -0.0005014500000000, 0.0010922700000000 ] - [ -0.0011757500000000, -0.0005631600000000, 0.0000843000000000 ] - [ -0.0000907800000000, -0.0004441900000000, 0.0002631000000000 ] - [ 0.0001203000000000, -0.0003582300000000, 0.0003582900000000 ] - [ -0.0021235700000000, -0.0004429800000000, 0.0005255000000000 ] - [ -0.0007181800000000, -0.0001119400000000, 0.0002170500000000 ] - [ -0.0007263400000000, -0.0004569200000000, -0.0004801500000000 ] - [ -0.0005382000000000, -0.0001579000000000, -0.0004740500000000 ]- atom: 17 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0015003500000000, 0.0000000000000000, 0.0073000900000000 ] - [ 0.0003917000000000, 0.0000000000000000, 0.0000963600000000 ] - [ 0.0005871000000000, 0.0000000000000000, -0.0031015600000000 ] - [ 0.0003271900000000, 0.0000000000000000, -0.0004319000000000 ] - [ -0.0004885300000000, 0.0051626100000000, 0.0034148600000000 ] - [ -0.0004885300000000, -0.0051626100000000, 0.0034148600000000 ] - [ 0.0002726600000000, 0.0000925200000000, -0.0002205200000000 ] - [ 0.0002726600000000, -0.0000925200000000, -0.0002205200000000 ] - [ -0.0032134000000000, -0.0066671000000000, -0.0010924200000000 ] - [ -0.0032134000000000, 0.0066671000000000, -0.0010924200000000 ] - [ -0.0000551400000000, -0.0002077900000000, -0.0000581900000000 ] - [ -0.0000551400000000, 0.0002077900000000, -0.0000581900000000 ] - [ -0.0088134100000000, 0.0000000000000000, -0.0065342100000000 ] - [ -0.0009497400000000, 0.0000000000000000, 0.0000454200000000 ] - [ -0.0004704400000000, 0.0000000000000000, 0.0009013100000000 ] - [ -0.0003966100000000, 0.0000000000000000, 0.0004294400000000 ] - [ 0.3756926300000000, 0.0000000000000000, 0.0107660400000000 ] - [ 0.0024442700000000, 0.0000000000000000, -0.0003333100000000 ] - [ 0.0009193100000000, 0.0000000000000000, 0.0005433000000000 ] - [ 0.0003256500000000, 0.0000000000000000, -0.0001099900000000 ] - [ 0.0047873600000000, 0.0029553000000000, -0.0025728200000000 ] - [ 0.0047873600000000, -0.0029553000000000, -0.0025728200000000 ] - [ 0.0006955900000000, -0.0001561800000000, 0.0008805700000000 ] - [ 0.0006955900000000, 0.0001561800000000, 0.0008805700000000 ] - [ -0.0017445500000000, -0.0005498000000000, 0.0008613300000000 ] - [ -0.0017445500000000, 0.0005498000000000, 0.0008613300000000 ] - [ -0.0017484200000000, -0.0002977600000000, -0.0006736800000000 ] - [ -0.0017484200000000, 0.0002977600000000, -0.0006736800000000 ] - [ -0.0114436700000000, 0.0000000000000000, 0.0017194700000000 ] - [ -0.0023131100000000, 0.0000000000000000, -0.0006107700000000 ] - [ -0.0018908800000000, 0.0000000000000000, -0.0005053200000000 ] - [ -0.0003530700000000, 0.0000000000000000, 0.0000971400000000 ] - [ -0.1100313400000000, 0.0000000000000000, 0.0624844300000000 ] - [ -0.0008333700000000, 0.0000000000000000, 0.0013330600000000 ] - [ 0.0001700500000000, 0.0000000000000000, 0.0014043800000000 ] - [ 0.0001857700000000, 0.0000000000000000, 0.0012141900000000 ] - [ -0.0012739800000000, -0.0020862900000000, 0.0007859500000000 ] - [ -0.0012739800000000, 0.0020862900000000, 0.0007859500000000 ] - [ -0.0003485300000000, 0.0000154600000000, -0.0012413600000000 ] - [ -0.0003485300000000, -0.0000154600000000, -0.0012413600000000 ] - [ 0.0000788900000000, 0.0003566900000000, 0.0010359900000000 ] - [ 0.0000788900000000, -0.0003566900000000, 0.0010359900000000 ] - [ 0.0003012100000000, 0.0001678700000000, 0.0021049900000000 ] - [ 0.0003012100000000, -0.0001678700000000, 0.0021049900000000 ] - [ 0.0044068900000000, 0.0000000000000000, -0.0015255800000000 ] - [ 0.0014577100000000, 0.0000000000000000, -0.0007104500000000 ] - [ 0.0009583400000000, 0.0000000000000000, 0.0003922100000000 ] - [ 0.0004372800000000, 0.0000000000000000, -0.0010003800000000 ] - [ -0.1670263100000000, 0.0000000000000000, -0.0605072400000000 ] - [ -0.0013249700000000, 0.0000000000000000, -0.0008030400000000 ] - [ -0.0008235100000000, 0.0000000000000000, -0.0008845600000000 ] - [ -0.0004205200000000, 0.0000000000000000, -0.0007042200000000 ] - [ -0.0027208200000000, 0.0001870500000000, 0.0001292100000000 ] - [ -0.0027208200000000, -0.0001870500000000, 0.0001292100000000 ] - [ -0.0002331700000000, 0.0001095500000000, 0.0004508400000000 ] - [ -0.0002331700000000, -0.0001095500000000, 0.0004508400000000 ] - [ 0.0013721800000000, -0.0001728200000000, -0.0009087300000000 ] - [ 0.0013721800000000, 0.0001728200000000, -0.0009087300000000 ] - [ 0.0013325200000000, -0.0000023500000000, -0.0010097400000000 ] - [ 0.0013325200000000, 0.0000023500000000, -0.0010097400000000 ] - [ 0.0053285200000000, 0.0000000000000000, 0.0005701500000000 ] - [ 0.0007301600000000, 0.0000000000000000, 0.0008075700000000 ] - [ 0.0009862200000000, 0.0000000000000000, 0.0002394500000000 ] - [ -0.0000813900000000, 0.0000000000000000, 0.0005969200000000 ] - [ -0.0448931700000000, 0.0091068000000000, -0.0074141400000000 ] - [ -0.0010217200000000, -0.0002314800000000, -0.0001176200000000 ] - [ -0.0002197200000000, -0.0006230100000000, -0.0010504800000000 ] - [ 0.0001246900000000, -0.0003334600000000, -0.0003741700000000 ] - [ -0.0015672200000000, -0.0010509600000000, 0.0015326300000000 ] - [ -0.0009282200000000, 0.0004207600000000, 0.0009090400000000 ] - [ -0.0008381700000000, -0.0002680100000000, -0.0000859600000000 ] - [ -0.0006343500000000, -0.0002977400000000, -0.0002959300000000 ] - [ 0.0001999900000000, 0.0005640400000000, -0.0009143600000000 ] - [ 0.0016065000000000, 0.0002317400000000, -0.0012218700000000 ] - [ 0.0000212600000000, 0.0005182300000000, -0.0002264400000000 ] - [ 0.0002131300000000, 0.0002147600000000, -0.0002208800000000 ] - [ 0.0033820700000000, 0.0001637800000000, -0.0003870700000000 ] - [ 0.0016940000000000, 0.0001144200000000, 0.0006143500000000 ] - [ 0.0006101600000000, 0.0002311800000000, 0.0004354800000000 ] - [ 0.0003985000000000, 0.0003159900000000, 0.0003419400000000 ] - [ -0.0009282200000000, -0.0004207600000000, 0.0009090400000000 ] - [ -0.0015672200000000, 0.0010509600000000, 0.0015326300000000 ] - [ -0.0006343500000000, 0.0002977400000000, -0.0002959300000000 ] - [ -0.0008381700000000, 0.0002680100000000, -0.0000859600000000 ] - [ -0.0448931700000000, -0.0091068000000000, -0.0074141400000000 ] - [ -0.0010217200000000, 0.0002314800000000, -0.0001176200000000 ] - [ -0.0002197200000000, 0.0006230100000000, -0.0010504800000000 ] - [ 0.0001246900000000, 0.0003334600000000, -0.0003741700000000 ] - [ 0.0033820700000000, -0.0001637800000000, -0.0003870700000000 ] - [ 0.0016940000000000, -0.0001144200000000, 0.0006143500000000 ] - [ 0.0006101600000000, -0.0002311800000000, 0.0004354800000000 ] - [ 0.0003985000000000, -0.0003159900000000, 0.0003419400000000 ] - [ 0.0016065000000000, -0.0002317400000000, -0.0012218700000000 ] - [ 0.0001999900000000, -0.0005640400000000, -0.0009143600000000 ] - [ 0.0002131300000000, -0.0002147600000000, -0.0002208800000000 ] - [ 0.0000212600000000, -0.0005182300000000, -0.0002264400000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0001199500000000, -0.0015742600000000, -0.0001527400000000 ] - [ -0.0001178100000000, 0.0014289000000000, -0.0001772800000000 ] - [ -0.0001251800000000, -0.0079236800000000, -0.0001925800000000 ] - [ -0.0001189100000000, 0.0020401200000000, -0.0001716200000000 ] - [ -0.0084271600000000, 0.0054516800000000, 0.0015693000000000 ] - [ 0.0086456900000000, 0.0054561600000000, -0.0012069100000000 ] - [ 0.0000285200000000, 0.0000089000000000, -0.0000508100000000 ] - [ 0.0002096300000000, 0.0000127700000000, 0.0003997300000000 ] - [ 0.0088289700000000, 0.0060022900000000, -0.0035543200000000 ] - [ -0.0085519500000000, 0.0060041900000000, 0.0032025400000000 ] - [ 0.0001443300000000, -0.0000191900000000, -0.0000527800000000 ] - [ 0.0000934000000000, -0.0000159000000000, -0.0002940400000000 ] - [ -0.0001066000000000, -0.0016252500000000, 0.0001876500000000 ] - [ -0.0001198800000000, 0.0017565600000000, 0.0001716400000000 ] - [ -0.0001188900000000, -0.0012534200000000, 0.0001744500000000 ] - [ -0.0001190400000000, 0.0011192400000000, 0.0001765600000000 ] - [ -0.0011485300000000, -0.3288710300000000, -0.0068203000000000 ] - [ 0.0000186100000000, 0.0081455200000000, -0.0001366700000000 ] - [ 0.0000208300000000, -0.0005866400000000, -0.0001328000000000 ] - [ 0.0000193500000000, 0.0005641000000000, -0.0001351600000000 ] - [ -0.0029864400000000, 0.0009531800000000, -0.0047600200000000 ] - [ 0.0029201500000000, 0.0009721700000000, 0.0049989100000000 ] - [ 0.0001346900000000, 0.0012004000000000, 0.0027885100000000 ] - [ -0.0001697400000000, 0.0012063000000000, -0.0025133000000000 ] - [ 0.0002787300000000, -0.0002606600000000, -0.0016242500000000 ] - [ -0.0003160500000000, -0.0002402000000000, 0.0013518300000000 ] - [ 0.0005275200000000, -0.0002532700000000, 0.0031424100000000 ] - [ -0.0005703400000000, -0.0002476400000000, -0.0034068900000000 ] - [ 0.0000193400000000, -0.0053408400000000, 0.0001348100000000 ] - [ 0.0000179900000000, 0.0067975900000000, 0.0001388200000000 ] - [ 0.0000185500000000, -0.0004909200000000, 0.0001394200000000 ] - [ 0.0000193400000000, 0.0005093900000000, 0.0001344500000000 ] - [ -0.0001543400000000, 0.0436443500000000, 0.0016370000000000 ] - [ 0.0003028500000000, -0.0022613200000000, 0.0011355600000000 ] - [ 0.0003027200000000, 0.0001038300000000, 0.0011347700000000 ] - [ 0.0003021700000000, -0.0001730000000000, 0.0011338400000000 ] - [ 0.0003775600000000, -0.0002643500000000, 0.0003365900000000 ] - [ -0.0009718100000000, -0.0002696500000000, -0.0026017300000000 ] - [ 0.0001828300000000, -0.0002002300000000, -0.0019120200000000 ] - [ -0.0007847200000000, -0.0002014800000000, -0.0003600600000000 ] - [ -0.0000966200000000, 0.0000367000000000, 0.0015803600000000 ] - [ -0.0005050800000000, 0.0000318400000000, 0.0006903300000000 ] - [ -0.0014256300000000, -0.0001704600000000, -0.0009342900000000 ] - [ 0.0008249300000000, -0.0001740400000000, 0.0032010800000000 ] - [ 0.0002999900000000, 0.0017293400000000, -0.0011331800000000 ] - [ 0.0002998100000000, -0.0023728500000000, -0.0011385700000000 ] - [ 0.0003009600000000, 0.0001781100000000, -0.0011379400000000 ] - [ 0.0003011300000000, -0.0001755200000000, -0.0011341700000000 ] - [ 0.0003868800000000, 0.0433360700000000, -0.0002802100000000 ] - [ -0.0002477800000000, -0.0018580900000000, -0.0006436200000000 ] - [ -0.0002479800000000, 0.0002027500000000, -0.0006441800000000 ] - [ -0.0002451900000000, -0.0001941100000000, -0.0006429900000000 ] - [ 0.0015986400000000, -0.0011204500000000, 0.0035222000000000 ] - [ -0.0011014300000000, -0.0011167900000000, -0.0022111100000000 ] - [ -0.0003394700000000, -0.0000575800000000, 0.0000395900000000 ] - [ 0.0008273400000000, -0.0000595200000000, 0.0012452200000000 ] - [ -0.0000398700000000, 0.0000359900000000, -0.0003105800000000 ] - [ 0.0005317000000000, 0.0000317300000000, -0.0009750000000000 ] - [ 0.0009542800000000, 0.0000601300000000, -0.0018853400000000 ] - [ -0.0004562400000000, 0.0000587600000000, 0.0005954400000000 ] - [ -0.0002440600000000, 0.0018699400000000, 0.0006447400000000 ] - [ -0.0002444400000000, -0.0016340700000000, 0.0006410600000000 ] - [ -0.0002426900000000, 0.0001549200000000, 0.0006403400000000 ] - [ -0.0002482200000000, -0.0001577500000000, 0.0006446600000000 ] - [ -0.0072964100000000, 0.1121090300000000, -0.0501430900000000 ] - [ 0.0003461900000000, -0.0046481900000000, 0.0006274100000000 ] - [ 0.0002672000000000, -0.0000945000000000, -0.0003978200000000 ] - [ 0.0002393000000000, -0.0006096800000000, -0.0002870500000000 ] - [ 0.0002261400000000, 0.0006552500000000, 0.0015683900000000 ] - [ -0.0007861400000000, -0.0016295400000000, -0.0008784400000000 ] - [ -0.0001571900000000, -0.0005553800000000, -0.0017907000000000 ] - [ -0.0000908600000000, -0.0010306000000000, 0.0013560800000000 ] - [ -0.0006298900000000, -0.0000010000000000, 0.0009625400000000 ] - [ -0.0000116200000000, 0.0008515600000000, -0.0012638900000000 ] - [ -0.0002404000000000, -0.0004495100000000, -0.0012277500000000 ] - [ -0.0005811700000000, 0.0014027400000000, 0.0004539000000000 ] - [ 0.0002465900000000, 0.0033741200000000, -0.0001952600000000 ] - [ 0.0002759600000000, -0.0035585600000000, 0.0009215800000000 ] - [ 0.0002698300000000, 0.0005953400000000, 0.0003053400000000 ] - [ 0.0002422800000000, 0.0001084200000000, 0.0003834600000000 ] - [ 0.0002764900000000, -0.0009306000000000, 0.0015698900000000 ] - [ -0.0007371900000000, 0.0013373900000000, -0.0008780500000000 ] - [ -0.0004251300000000, -0.0003234000000000, -0.0006792400000000 ] - [ -0.0003604000000000, 0.0001445800000000, 0.0024727300000000 ] - [ 0.0087848700000000, 0.1198705300000000, 0.0552408500000000 ] - [ 0.0001680900000000, -0.0039411700000000, -0.0013099200000000 ] - [ 0.0002455900000000, 0.0006130200000000, -0.0002867800000000 ] - [ 0.0002755200000000, 0.0000957500000000, -0.0003919100000000 ] - [ 0.0002638800000000, 0.0026591500000000, 0.0008797700000000 ] - [ 0.0002365100000000, -0.0042657700000000, -0.0002390500000000 ] - [ 0.0002452300000000, -0.0001149100000000, 0.0003718700000000 ] - [ 0.0002731200000000, -0.0005988700000000, 0.0002955000000000 ] - [ -0.0005029600000000, 0.0001628400000000, 0.0005797700000000 ] - [ 0.0001138200000000, -0.0007164300000000, -0.0016337700000000 ] - [ 0.0000688100000000, 0.0007033700000000, -0.0011378100000000 ] - [ -0.0002734600000000, -0.0011547400000000, 0.0005451200000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0018643500000000, 0.0000000000000000, 0.0097427900000000 ] - [ -0.0004240100000000, 0.0000000000000000, 0.0001064600000000 ] - [ 0.0048182000000000, 0.0000000000000000, 0.0106429800000000 ] - [ 0.0001169600000000, 0.0000000000000000, 0.0001649900000000 ] - [ -0.0050763900000000, 0.0019466900000000, -0.0031078800000000 ] - [ -0.0050763900000000, -0.0019466900000000, -0.0031078800000000 ] - [ 0.0003175200000000, -0.0004045000000000, 0.0020025100000000 ] - [ 0.0003175200000000, 0.0004045000000000, 0.0020025100000000 ] - [ 0.0024861300000000, -0.0019403500000000, -0.0070695900000000 ] - [ 0.0024861300000000, 0.0019403500000000, -0.0070695900000000 ] - [ 0.0001497700000000, -0.0000120600000000, 0.0018274100000000 ] - [ 0.0001497700000000, 0.0000120600000000, 0.0018274100000000 ] - [ 0.0035618500000000, 0.0000000000000000, 0.0025056400000000 ] - [ 0.0002723300000000, 0.0000000000000000, -0.0007664500000000 ] - [ -0.0006533100000000, 0.0000000000000000, 0.0016454200000000 ] - [ -0.0002686000000000, 0.0000000000000000, 0.0011011300000000 ] - [ -0.0062960000000000, 0.0000000000000000, -0.3453036100000000 ] - [ 0.0002172300000000, 0.0000000000000000, -0.0037808200000000 ] - [ -0.0006707200000000, 0.0000000000000000, 0.0048564900000000 ] - [ -0.0000130800000000, 0.0000000000000000, 0.0017681200000000 ] - [ 0.0026797300000000, -0.0048732500000000, 0.0014660500000000 ] - [ 0.0026797300000000, 0.0048732500000000, 0.0014660500000000 ] - [ -0.0007610200000000, 0.0026610300000000, 0.0031000300000000 ] - [ -0.0007610200000000, -0.0026610300000000, 0.0031000300000000 ] - [ -0.0005513100000000, -0.0032793700000000, 0.0007152200000000 ] - [ -0.0005513100000000, 0.0032793700000000, 0.0007152200000000 ] - [ 0.0009889500000000, 0.0014953900000000, 0.0007005900000000 ] - [ 0.0009889500000000, -0.0014953900000000, 0.0007005900000000 ] - [ 0.0016116300000000, 0.0000000000000000, -0.0061285700000000 ] - [ -0.0007343500000000, 0.0000000000000000, -0.0011259500000000 ] - [ -0.0006248100000000, 0.0000000000000000, 0.0034214200000000 ] - [ -0.0000240400000000, 0.0000000000000000, 0.0016078800000000 ] - [ -0.0615585700000000, 0.0000000000000000, 0.1040650500000000 ] - [ -0.0003361900000000, 0.0000000000000000, 0.0025346200000000 ] - [ 0.0014188600000000, 0.0000000000000000, -0.0021047700000000 ] - [ 0.0005735300000000, 0.0000000000000000, 0.0002559200000000 ] - [ -0.0014151600000000, 0.0015693000000000, -0.0000607600000000 ] - [ -0.0014151600000000, -0.0015693000000000, -0.0000607600000000 ] - [ 0.0004559500000000, -0.0004169500000000, -0.0027302200000000 ] - [ 0.0004559500000000, 0.0004169500000000, -0.0027302200000000 ] - [ -0.0000981700000000, 0.0009089600000000, 0.0003100200000000 ] - [ -0.0000981700000000, -0.0009089600000000, 0.0003100200000000 ] - [ -0.0012817500000000, -0.0008592700000000, 0.0012695400000000 ] - [ -0.0012817500000000, 0.0008592700000000, 0.0012695400000000 ] - [ 0.0009962900000000, 0.0000000000000000, 0.0007109100000000 ] - [ 0.0008491500000000, 0.0000000000000000, -0.0008127000000000 ] - [ -0.0000094800000000, 0.0000000000000000, -0.0026562500000000 ] - [ 0.0000603900000000, 0.0000000000000000, -0.0016345500000000 ] - [ 0.0546059900000000, 0.0000000000000000, 0.0704537100000000 ] - [ 0.0001633700000000, 0.0000000000000000, 0.0005586000000000 ] - [ -0.0006652000000000, 0.0000000000000000, -0.0020066100000000 ] - [ -0.0005270100000000, 0.0000000000000000, -0.0013423900000000 ] - [ -0.0003455700000000, 0.0025644400000000, 0.0003262600000000 ] - [ -0.0003455700000000, -0.0025644400000000, 0.0003262600000000 ] - [ 0.0000392500000000, -0.0006584600000000, -0.0004048600000000 ] - [ 0.0000392500000000, 0.0006584600000000, -0.0004048600000000 ] - [ 0.0006713300000000, 0.0006623400000000, -0.0012326800000000 ] - [ 0.0006713300000000, -0.0006623400000000, -0.0012326800000000 ] - [ 0.0000692300000000, -0.0002043400000000, -0.0007170600000000 ] - [ 0.0000692300000000, 0.0002043400000000, -0.0007170600000000 ] - [ -0.0024836800000000, 0.0000000000000000, 0.0032451600000000 ] - [ -0.0001143300000000, 0.0000000000000000, 0.0010644300000000 ] - [ 0.0010645600000000, 0.0000000000000000, -0.0009554300000000 ] - [ -0.0000153600000000, 0.0000000000000000, 0.0001243300000000 ] - [ 0.0065218300000000, -0.0549188800000000, 0.0824962100000000 ] - [ -0.0001038700000000, -0.0011604800000000, 0.0008870200000000 ] - [ 0.0000500200000000, -0.0000159000000000, -0.0026314100000000 ] - [ 0.0003360000000000, -0.0000593500000000, -0.0010887300000000 ] - [ -0.0010680100000000, 0.0014998000000000, -0.0004323300000000 ] - [ -0.0008185100000000, -0.0018525600000000, -0.0005616200000000 ] - [ 0.0006478600000000, -0.0021896600000000, -0.0013659700000000 ] - [ -0.0000137500000000, 0.0003217000000000, 0.0000942400000000 ] - [ -0.0003326600000000, 0.0012585000000000, 0.0005108200000000 ] - [ 0.0001880100000000, -0.0020413500000000, -0.0007668600000000 ] - [ -0.0003015500000000, -0.0003100900000000, -0.0011310700000000 ] - [ -0.0011902400000000, 0.0014979000000000, -0.0009771300000000 ] - [ -0.0001434400000000, 0.0003938600000000, 0.0026690100000000 ] - [ 0.0008155300000000, 0.0005969100000000, 0.0012238900000000 ] - [ 0.0003663000000000, 0.0008283600000000, -0.0009623700000000 ] - [ 0.0001944000000000, 0.0004273200000000, -0.0003372600000000 ] - [ -0.0008185100000000, 0.0018525600000000, -0.0005616200000000 ] - [ -0.0010680100000000, -0.0014998000000000, -0.0004323300000000 ] - [ -0.0000137500000000, -0.0003217000000000, 0.0000942400000000 ] - [ 0.0006478600000000, 0.0021896600000000, -0.0013659700000000 ] - [ 0.0065218300000000, 0.0549188800000000, 0.0824962100000000 ] - [ -0.0001038700000000, 0.0011604800000000, 0.0008870200000000 ] - [ 0.0000500200000000, 0.0000159000000000, -0.0026314100000000 ] - [ 0.0003360000000000, 0.0000593500000000, -0.0010887300000000 ] - [ -0.0001434400000000, -0.0003938600000000, 0.0026690100000000 ] - [ 0.0008155300000000, -0.0005969100000000, 0.0012238900000000 ] - [ 0.0003663000000000, -0.0008283600000000, -0.0009623700000000 ] - [ 0.0001944000000000, -0.0004273200000000, -0.0003372600000000 ] - [ 0.0001880100000000, 0.0020413500000000, -0.0007668600000000 ] - [ -0.0003326600000000, -0.0012585000000000, 0.0005108200000000 ] - [ -0.0011902400000000, -0.0014979000000000, -0.0009771300000000 ] - [ -0.0003015500000000, 0.0003100900000000, -0.0011310700000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0016564200000000, 0.0000000000000000, -0.0101072300000000 ] - [ 0.0001904900000000, 0.0000000000000000, -0.0004492200000000 ] - [ -0.0050196700000000, 0.0000000000000000, -0.0109442300000000 ] - [ -0.0003540700000000, 0.0000000000000000, -0.0005221000000000 ] - [ 0.0053348400000000, -0.0019669700000000, 0.0034275600000000 ] - [ 0.0053348400000000, 0.0019669700000000, 0.0034275600000000 ] - [ -0.0000836100000000, 0.0004049100000000, -0.0016487100000000 ] - [ -0.0000836100000000, -0.0004049100000000, -0.0016487100000000 ] - [ -0.0022792200000000, 0.0019035700000000, 0.0067265600000000 ] - [ -0.0022792200000000, -0.0019035700000000, 0.0067265600000000 ] - [ 0.0000884100000000, 0.0000146600000000, -0.0021678100000000 ] - [ 0.0000884100000000, -0.0000146600000000, -0.0021678100000000 ] - [ -0.0037962800000000, 0.0000000000000000, -0.0021303900000000 ] - [ -0.0005110800000000, 0.0000000000000000, 0.0011182300000000 ] - [ 0.0004144200000000, 0.0000000000000000, -0.0012965200000000 ] - [ 0.0000323500000000, 0.0000000000000000, -0.0007569400000000 ] - [ 0.0019746700000000, 0.0000000000000000, 0.3454898100000000 ] - [ -0.0001761600000000, 0.0000000000000000, 0.0035076200000000 ] - [ 0.0006993900000000, 0.0000000000000000, -0.0051132400000000 ] - [ 0.0000511100000000, 0.0000000000000000, -0.0020353800000000 ] - [ -0.0027406700000000, 0.0048898100000000, -0.0011882800000000 ] - [ -0.0027406700000000, -0.0048898100000000, -0.0011882800000000 ] - [ 0.0007186800000000, -0.0026416000000000, -0.0028236300000000 ] - [ 0.0007186800000000, 0.0026416000000000, -0.0028236300000000 ] - [ 0.0005195200000000, 0.0032745500000000, -0.0009766800000000 ] - [ 0.0005195200000000, -0.0032745500000000, -0.0009766800000000 ] - [ -0.0010220400000000, -0.0014818000000000, -0.0009919300000000 ] - [ -0.0010220400000000, 0.0014818000000000, -0.0009919300000000 ] - [ -0.0015635100000000, 0.0000000000000000, 0.0063649500000000 ] - [ 0.0007734900000000, 0.0000000000000000, 0.0013873200000000 ] - [ 0.0006700800000000, 0.0000000000000000, -0.0031308400000000 ] - [ 0.0000626600000000, 0.0000000000000000, -0.0013239900000000 ] - [ 0.0674465600000000, 0.0000000000000000, -0.1058593600000000 ] - [ 0.0009352000000000, 0.0000000000000000, -0.0002630700000000 ] - [ -0.0008115600000000, 0.0000000000000000, 0.0043616500000000 ] - [ 0.0000270100000000, 0.0000000000000000, 0.0020177500000000 ] - [ 0.0008210700000000, -0.0015680100000000, -0.0022200400000000 ] - [ 0.0008210700000000, 0.0015680100000000, -0.0022200400000000 ] - [ -0.0010492100000000, 0.0004135300000000, 0.0004478600000000 ] - [ -0.0010492100000000, -0.0004135300000000, 0.0004478600000000 ] - [ -0.0005098500000000, -0.0009106800000000, 0.0019546300000000 ] - [ -0.0005098500000000, 0.0009106800000000, 0.0019546300000000 ] - [ 0.0006878700000000, 0.0008545200000000, 0.0010187600000000 ] - [ 0.0006878700000000, -0.0008545200000000, 0.0010187600000000 ] - [ -0.0003939100000000, 0.0000000000000000, -0.0029707100000000 ] - [ -0.0002548200000000, 0.0000000000000000, -0.0014603700000000 ] - [ 0.0006087200000000, 0.0000000000000000, 0.0003739600000000 ] - [ 0.0005384900000000, 0.0000000000000000, -0.0006442300000000 ] - [ -0.0570287400000000, 0.0000000000000000, -0.0720359900000000 ] - [ -0.0006781400000000, 0.0000000000000000, -0.0018574300000000 ] - [ 0.0001548800000000, 0.0000000000000000, 0.0007067100000000 ] - [ 0.0000160000000000, 0.0000000000000000, 0.0000456100000000 ] - [ 0.0008625800000000, -0.0025802300000000, 0.0009706300000000 ] - [ 0.0008625800000000, 0.0025802300000000, 0.0009706300000000 ] - [ 0.0004683300000000, 0.0006532000000000, 0.0016970400000000 ] - [ 0.0004683300000000, -0.0006532000000000, 0.0016970400000000 ] - [ -0.0001545600000000, -0.0006609000000000, -0.0000688800000000 ] - [ -0.0001545600000000, 0.0006609000000000, -0.0000688800000000 ] - [ 0.0004321400000000, 0.0002019700000000, -0.0005681300000000 ] - [ 0.0004321400000000, -0.0002019700000000, -0.0005681300000000 ] - [ 0.0019607500000000, 0.0000000000000000, -0.0019328000000000 ] - [ -0.0003961000000000, 0.0000000000000000, 0.0002345800000000 ] - [ -0.0015846600000000, 0.0000000000000000, 0.0022507500000000 ] - [ -0.0004987100000000, 0.0000000000000000, 0.0011693900000000 ] - [ -0.0055283200000000, 0.0506124200000000, -0.0812410100000000 ] - [ 0.0006207100000000, 0.0004751000000000, -0.0015757400000000 ] - [ 0.0004703400000000, -0.0006765100000000, 0.0019415600000000 ] - [ 0.0001820200000000, -0.0006345300000000, 0.0003978600000000 ] - [ 0.0005575100000000, -0.0022030200000000, 0.0011196100000000 ] - [ 0.0003040600000000, 0.0011621700000000, 0.0012483800000000 ] - [ -0.0011600200000000, 0.0014881200000000, 0.0020562200000000 ] - [ -0.0005015000000000, -0.0010047100000000, 0.0006038500000000 ] - [ -0.0001858400000000, -0.0005594800000000, -0.0012018600000000 ] - [ -0.0007097700000000, 0.0027372700000000, 0.0000726900000000 ] - [ -0.0002151300000000, 0.0009969200000000, 0.0004417200000000 ] - [ 0.0006655800000000, -0.0007954700000000, 0.0002882900000000 ] - [ 0.0006570000000000, 0.0002960000000000, -0.0019723400000000 ] - [ -0.0002964500000000, 0.0000882800000000, -0.0005315100000000 ] - [ 0.0001500100000000, -0.0001305200000000, 0.0016442100000000 ] - [ 0.0003228700000000, 0.0002698900000000, 0.0010219700000000 ] - [ 0.0003040600000000, -0.0011621700000000, 0.0012483800000000 ] - [ 0.0005575100000000, 0.0022030200000000, 0.0011196100000000 ] - [ -0.0005015000000000, 0.0010047100000000, 0.0006038500000000 ] - [ -0.0011600200000000, -0.0014881200000000, 0.0020562200000000 ] - [ -0.0055283200000000, -0.0506124200000000, -0.0812410100000000 ] - [ 0.0006207100000000, -0.0004751000000000, -0.0015757400000000 ] - [ 0.0004703400000000, 0.0006765100000000, 0.0019415600000000 ] - [ 0.0001820200000000, 0.0006345300000000, 0.0003978600000000 ] - [ 0.0006570000000000, -0.0002960000000000, -0.0019723400000000 ] - [ -0.0002964500000000, -0.0000882800000000, -0.0005315100000000 ] - [ 0.0001500100000000, 0.0001305200000000, 0.0016442100000000 ] - [ 0.0003228700000000, -0.0002698900000000, 0.0010219700000000 ] - [ -0.0007097700000000, -0.0027372700000000, 0.0000726900000000 ] - [ -0.0001858400000000, 0.0005594800000000, -0.0012018600000000 ] - [ 0.0006655800000000, 0.0007954700000000, 0.0002882900000000 ] - [ -0.0002151300000000, -0.0009969200000000, 0.0004417200000000 ]- atom: 33 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0011725200000000, 0.0000000000000000, 0.0035182300000000 ] - [ 0.0001642200000000, 0.0000000000000000, -0.0000085100000000 ] - [ 0.0011075900000000, 0.0000000000000000, 0.0010954400000000 ] - [ 0.0001277500000000, 0.0000000000000000, -0.0003021900000000 ] - [ -0.0012692100000000, 0.0017292400000000, 0.0006105200000000 ] - [ -0.0012692100000000, -0.0017292400000000, 0.0006105200000000 ] - [ 0.0001471700000000, -0.0000200000000000, 0.0002834800000000 ] - [ 0.0001471700000000, 0.0000200000000000, 0.0002834800000000 ] - [ 0.0006568200000000, -0.0020256200000000, -0.0017029900000000 ] - [ 0.0006568200000000, 0.0020256200000000, -0.0017029900000000 ] - [ 0.0000862400000000, -0.0000455800000000, 0.0001934300000000 ] - [ 0.0000862400000000, 0.0000455800000000, 0.0001934300000000 ] - [ -0.0027936200000000, 0.0000000000000000, -0.0014386200000000 ] - [ -0.0005035300000000, 0.0000000000000000, 0.0000731400000000 ] - [ -0.0003410700000000, 0.0000000000000000, 0.0005248500000000 ] - [ -0.0002593300000000, 0.0000000000000000, 0.0003537500000000 ] - [ 0.1103881800000000, 0.0000000000000000, -0.0616738500000000 ] - [ 0.0011515600000000, 0.0000000000000000, -0.0007732400000000 ] - [ 0.0001411200000000, 0.0000000000000000, 0.0009778200000000 ] - [ 0.0001276600000000, 0.0000000000000000, 0.0001360000000000 ] - [ 0.0009476200000000, 0.0006797000000000, -0.0009859000000000 ] - [ 0.0009476200000000, -0.0006797000000000, -0.0009859000000000 ] - [ 0.0000339200000000, 0.0004901700000000, 0.0008930000000000 ] - [ 0.0000339200000000, -0.0004901700000000, 0.0008930000000000 ] - [ -0.0006082300000000, -0.0011288000000000, 0.0008521200000000 ] - [ -0.0006082300000000, 0.0011288000000000, 0.0008521200000000 ] - [ -0.0003902000000000, 0.0002090200000000, -0.0003424600000000 ] - [ -0.0003902000000000, -0.0002090200000000, -0.0003424600000000 ] - [ -0.0040964300000000, 0.0000000000000000, -0.0005682100000000 ] - [ -0.0011457700000000, 0.0000000000000000, -0.0004132300000000 ] - [ -0.0006401800000000, 0.0000000000000000, 0.0004450700000000 ] - [ -0.0001231500000000, 0.0000000000000000, 0.0003764000000000 ] - [ -0.1615529800000000, 0.0000000000000000, 0.1100138600000000 ] - [ -0.0004119500000000, 0.0000000000000000, 0.0013686300000000 ] - [ 0.0004743200000000, 0.0000000000000000, 0.0006014200000000 ] - [ 0.0002910000000000, 0.0000000000000000, 0.0010555000000000 ] - [ -0.0005215700000000, -0.0004510700000000, -0.0004473500000000 ] - [ -0.0005215700000000, 0.0004510700000000, -0.0004473500000000 ] - [ -0.0001686000000000, -0.0000787700000000, -0.0014347400000000 ] - [ -0.0001686000000000, 0.0000787700000000, -0.0014347400000000 ] - [ -0.0002917400000000, 0.0002756000000000, 0.0008175400000000 ] - [ -0.0002917400000000, -0.0002756000000000, 0.0008175400000000 ] - [ -0.0002896300000000, -0.0001429100000000, 0.0016397900000000 ] - [ -0.0002896300000000, 0.0001429100000000, 0.0016397900000000 ] - [ 0.0017433600000000, 0.0000000000000000, -0.0009018000000000 ] - [ 0.0008641100000000, 0.0000000000000000, -0.0008527500000000 ] - [ 0.0004642400000000, 0.0000000000000000, -0.0009019200000000 ] - [ 0.0003183900000000, 0.0000000000000000, -0.0011885100000000 ] - [ 0.0512129600000000, 0.0000000000000000, -0.0129788100000000 ] - [ -0.0006282500000000, 0.0000000000000000, -0.0005795100000000 ] - [ -0.0004858600000000, 0.0000000000000000, -0.0009481900000000 ] - [ -0.0003499000000000, 0.0000000000000000, -0.0007651800000000 ] - [ -0.0005266300000000, -0.0003464900000000, 0.0009010200000000 ] - [ -0.0005266300000000, 0.0003464900000000, 0.0009010200000000 ] - [ 0.0000837700000000, -0.0001054100000000, 0.0004092800000000 ] - [ 0.0000837700000000, 0.0001054100000000, 0.0004092800000000 ] - [ 0.0008400700000000, 0.0001221300000000, -0.0009736000000000 ] - [ 0.0008400700000000, -0.0001221300000000, -0.0009736000000000 ] - [ 0.0005732300000000, -0.0000318400000000, -0.0007297400000000 ] - [ 0.0005732300000000, 0.0000318400000000, -0.0007297400000000 ] - [ 0.0014896000000000, 0.0000000000000000, 0.0017504300000000 ] - [ 0.0002082400000000, 0.0000000000000000, 0.0008557100000000 ] - [ 0.0002437000000000, 0.0000000000000000, 0.0003182600000000 ] - [ -0.0001652200000000, 0.0000000000000000, 0.0005397800000000 ] - [ 0.0001056800000000, 0.0113166900000000, -0.0186848100000000 ] - [ -0.0003939600000000, -0.0003916800000000, -0.0000148900000000 ] - [ 0.0000654600000000, -0.0003885800000000, -0.0010115200000000 ] - [ 0.0002218100000000, -0.0003012400000000, -0.0004651200000000 ] - [ -0.0006422100000000, -0.0002745700000000, 0.0007979300000000 ] - [ -0.0003975400000000, -0.0001111700000000, 0.0005498600000000 ] - [ -0.0001898400000000, -0.0006327800000000, -0.0001456200000000 ] - [ -0.0003263200000000, -0.0001677200000000, 0.0001274200000000 ] - [ -0.0001159100000000, 0.0006642800000000, -0.0005259700000000 ] - [ 0.0005523600000000, -0.0004973400000000, -0.0012504300000000 ] - [ -0.0001743300000000, 0.0002844600000000, -0.0004006300000000 ] - [ -0.0003152100000000, 0.0005704600000000, -0.0003620200000000 ] - [ 0.0014987900000000, 0.0003994700000000, 0.0005255900000000 ] - [ 0.0010316400000000, 0.0002711500000000, 0.0005927100000000 ] - [ 0.0003801900000000, 0.0003754600000000, 0.0001880200000000 ] - [ 0.0002997400000000, 0.0003542600000000, 0.0002411900000000 ] - [ -0.0003975400000000, 0.0001111700000000, 0.0005498600000000 ] - [ -0.0006422100000000, 0.0002745700000000, 0.0007979300000000 ] - [ -0.0003263200000000, 0.0001677200000000, 0.0001274200000000 ] - [ -0.0001898400000000, 0.0006327800000000, -0.0001456200000000 ] - [ 0.0001056800000000, -0.0113166900000000, -0.0186848100000000 ] - [ -0.0003939600000000, 0.0003916800000000, -0.0000148900000000 ] - [ 0.0000654600000000, 0.0003885800000000, -0.0010115200000000 ] - [ 0.0002218100000000, 0.0003012400000000, -0.0004651200000000 ] - [ 0.0014987900000000, -0.0003994700000000, 0.0005255900000000 ] - [ 0.0010316400000000, -0.0002711500000000, 0.0005927100000000 ] - [ 0.0003801900000000, -0.0003754600000000, 0.0001880200000000 ] - [ 0.0002997400000000, -0.0003542600000000, 0.0002411900000000 ] - [ 0.0005523600000000, 0.0004973400000000, -0.0012504300000000 ] - [ -0.0001159100000000, -0.0006642800000000, -0.0005259700000000 ] - [ -0.0003152100000000, -0.0005704600000000, -0.0003620200000000 ] - [ -0.0001743300000000, -0.0002844600000000, -0.0004006300000000 ]- atom: 33 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0013688500000000, 0.0000000000000000, -0.0038497500000000 ] - [ -0.0003966700000000, 0.0000000000000000, -0.0003376300000000 ] - [ -0.0013339400000000, 0.0000000000000000, -0.0014367500000000 ] - [ -0.0003616000000000, 0.0000000000000000, -0.0000470500000000 ] - [ 0.0014930700000000, -0.0017332200000000, -0.0002694900000000 ] - [ 0.0014930700000000, 0.0017332200000000, -0.0002694900000000 ] - [ 0.0000868100000000, 0.0000204300000000, 0.0000636100000000 ] - [ 0.0000868100000000, -0.0000204300000000, 0.0000636100000000 ] - [ -0.0004007000000000, 0.0020074400000000, 0.0013480700000000 ] - [ -0.0004007000000000, -0.0020074400000000, 0.0013480700000000 ] - [ 0.0001504500000000, 0.0000468400000000, -0.0005409000000000 ] - [ 0.0001504500000000, -0.0000468400000000, -0.0005409000000000 ] - [ 0.0025534300000000, 0.0000000000000000, 0.0018052600000000 ] - [ 0.0002660800000000, 0.0000000000000000, 0.0002747500000000 ] - [ 0.0001046200000000, 0.0000000000000000, -0.0001808300000000 ] - [ 0.0000239000000000, 0.0000000000000000, -0.0000078700000000 ] - [ -0.1153291500000000, 0.0000000000000000, 0.0673496300000000 ] - [ -0.0011107500000000, 0.0000000000000000, 0.0004925400000000 ] - [ -0.0001085600000000, 0.0000000000000000, -0.0012612700000000 ] - [ -0.0000924900000000, 0.0000000000000000, -0.0004169500000000 ] - [ -0.0010031800000000, -0.0006746300000000, 0.0012612400000000 ] - [ -0.0010031800000000, 0.0006746300000000, 0.0012612400000000 ] - [ -0.0000694700000000, -0.0004867400000000, -0.0006120900000000 ] - [ -0.0000694700000000, 0.0004867400000000, -0.0006120900000000 ] - [ 0.0005783700000000, 0.0011153900000000, -0.0011178000000000 ] - [ 0.0005783700000000, -0.0011153900000000, -0.0011178000000000 ] - [ 0.0003565200000000, -0.0002084500000000, 0.0000585400000000 ] - [ 0.0003565200000000, 0.0002084500000000, 0.0000585400000000 ] - [ 0.0041153000000000, 0.0000000000000000, 0.0008282200000000 ] - [ 0.0011755500000000, 0.0000000000000000, 0.0006916800000000 ] - [ 0.0006825200000000, 0.0000000000000000, -0.0001638000000000 ] - [ 0.0001585800000000, 0.0000000000000000, -0.0000955200000000 ] - [ 0.1680313700000000, 0.0000000000000000, -0.1139788800000000 ] - [ 0.0009988500000000, 0.0000000000000000, 0.0009168700000000 ] - [ 0.0001170500000000, 0.0000000000000000, 0.0016843200000000 ] - [ 0.0003003200000000, 0.0000000000000000, 0.0012311800000000 ] - [ -0.0000630200000000, 0.0004527900000000, -0.0018419100000000 ] - [ -0.0000630200000000, -0.0004527900000000, -0.0018419100000000 ] - [ -0.0004216900000000, 0.0000782400000000, -0.0008519700000000 ] - [ -0.0004216900000000, -0.0000782400000000, -0.0008519700000000 ] - [ -0.0003043100000000, -0.0002760200000000, 0.0014626400000000 ] - [ -0.0003043100000000, 0.0002760200000000, 0.0014626400000000 ] - [ -0.0003015600000000, 0.0001422300000000, 0.0006481500000000 ] - [ -0.0003015600000000, -0.0001422300000000, 0.0006481500000000 ] - [ -0.0011462800000000, 0.0000000000000000, -0.0013747800000000 ] - [ -0.0002700000000000, 0.0000000000000000, -0.0014311500000000 ] - [ 0.0001252100000000, 0.0000000000000000, -0.0013885500000000 ] - [ 0.0002735500000000, 0.0000000000000000, -0.0010977300000000 ] - [ -0.0531497900000000, 0.0000000000000000, 0.0120531500000000 ] - [ 0.0001066900000000, 0.0000000000000000, -0.0007210400000000 ] - [ -0.0000326700000000, 0.0000000000000000, -0.0003508500000000 ] - [ -0.0001713700000000, 0.0000000000000000, -0.0005350800000000 ] - [ 0.0010576900000000, 0.0003355900000000, 0.0004049500000000 ] - [ 0.0010576900000000, -0.0003355900000000, 0.0004049500000000 ] - [ 0.0004381800000000, 0.0001045400000000, 0.0008903600000000 ] - [ 0.0004381800000000, -0.0001045400000000, 0.0008903600000000 ] - [ -0.0003154900000000, -0.0001192300000000, -0.0003301500000000 ] - [ -0.0003154900000000, 0.0001192300000000, -0.0003301500000000 ] - [ -0.0000511700000000, 0.0000322400000000, -0.0005686800000000 ] - [ -0.0000511700000000, -0.0000322400000000, -0.0005686800000000 ] - [ -0.0019997200000000, 0.0000000000000000, -0.0004288500000000 ] - [ -0.0007277100000000, 0.0000000000000000, 0.0004449800000000 ] - [ -0.0007727100000000, 0.0000000000000000, 0.0009840100000000 ] - [ -0.0003557000000000, 0.0000000000000000, 0.0007585200000000 ] - [ 0.0006088000000000, -0.0119552900000000, 0.0179452900000000 ] - [ 0.0009098000000000, -0.0002821600000000, -0.0006842800000000 ] - [ 0.0004553200000000, -0.0002848100000000, 0.0003134100000000 ] - [ 0.0002971800000000, -0.0003730300000000, -0.0002357300000000 ] - [ 0.0001294800000000, -0.0003989900000000, -0.0000967900000000 ] - [ -0.0001173600000000, -0.0005607600000000, 0.0001518900000000 ] - [ -0.0003272000000000, -0.0000438500000000, 0.0008437200000000 ] - [ -0.0001920500000000, -0.0005045400000000, 0.0005739400000000 ] - [ -0.0004024900000000, 0.0000119600000000, -0.0001777600000000 ] - [ -0.0010666200000000, 0.0011581900000000, 0.0005341100000000 ] - [ -0.0003437100000000, 0.0003903400000000, -0.0002988500000000 ] - [ -0.0002041100000000, 0.0001063400000000, -0.0003370000000000 ] - [ -0.0009764800000000, 0.0002804900000000, 0.0001786600000000 ] - [ -0.0005097900000000, 0.0004044900000000, 0.0001075400000000 ] - [ 0.0001373500000000, 0.0002983500000000, 0.0005126300000000 ] - [ 0.0002188600000000, 0.0003198500000000, 0.0004592500000000 ] - [ -0.0001173600000000, 0.0005607600000000, 0.0001518900000000 ] - [ 0.0001294800000000, 0.0003989900000000, -0.0000967900000000 ] - [ -0.0001920500000000, 0.0005045400000000, 0.0005739400000000 ] - [ -0.0003272000000000, 0.0000438500000000, 0.0008437200000000 ] - [ 0.0006088000000000, 0.0119552900000000, 0.0179452900000000 ] - [ 0.0009098000000000, 0.0002821600000000, -0.0006842800000000 ] - [ 0.0004553200000000, 0.0002848100000000, 0.0003134100000000 ] - [ 0.0002971800000000, 0.0003730300000000, -0.0002357300000000 ] - [ -0.0009764800000000, -0.0002804900000000, 0.0001786600000000 ] - [ -0.0005097900000000, -0.0004044900000000, 0.0001075400000000 ] - [ 0.0001373500000000, -0.0002983500000000, 0.0005126300000000 ] - [ 0.0002188600000000, -0.0003198500000000, 0.0004592500000000 ] - [ -0.0010666200000000, -0.0011581900000000, 0.0005341100000000 ] - [ -0.0004024900000000, -0.0000119600000000, -0.0001777600000000 ] - [ -0.0002041100000000, -0.0001063400000000, -0.0003370000000000 ] - [ -0.0003437100000000, -0.0003903400000000, -0.0002988500000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0001136600000000, 0.0009480200000000, -0.0001470700000000 ] - [ -0.0001171700000000, -0.0006427600000000, -0.0001714600000000 ] - [ -0.0001147900000000, 0.0012306800000000, -0.0001666700000000 ] - [ -0.0001160900000000, -0.0005172900000000, -0.0001750200000000 ] - [ 0.0010903700000000, -0.0005181600000000, -0.0000137600000000 ] - [ -0.0008661500000000, -0.0005347800000000, 0.0003632900000000 ] - [ 0.0001389000000000, -0.0000016800000000, 0.0003095200000000 ] - [ 0.0000971700000000, -0.0000025200000000, 0.0000392300000000 ] - [ -0.0013111500000000, -0.0010881800000000, -0.0002942600000000 ] - [ 0.0015665800000000, -0.0011317700000000, -0.0000511400000000 ] - [ 0.0001275000000000, 0.0000068300000000, -0.0001767100000000 ] - [ 0.0001078600000000, 0.0000062100000000, -0.0001678300000000 ] - [ -0.0001255200000000, 0.0006277300000000, 0.0001663700000000 ] - [ -0.0001186500000000, -0.0006078900000000, 0.0001740600000000 ] - [ -0.0001181100000000, 0.0002642700000000, 0.0001751900000000 ] - [ -0.0001180900000000, -0.0002401000000000, 0.0001737500000000 ] - [ 0.0002894400000000, 0.0436438200000000, -0.0003992700000000 ] - [ 0.0000236600000000, -0.0022665300000000, -0.0001442500000000 ] - [ 0.0000176200000000, 0.0001064200000000, -0.0001369200000000 ] - [ 0.0000179300000000, -0.0001764400000000, -0.0001391300000000 ] - [ 0.0020775800000000, -0.0002633200000000, 0.0017099400000000 ] - [ -0.0020903300000000, -0.0002716800000000, -0.0014295100000000 ] - [ -0.0000319300000000, -0.0001988700000000, -0.0002722700000000 ] - [ -0.0000023600000000, -0.0002038800000000, 0.0005583300000000 ] - [ -0.0001860800000000, -0.0001722500000000, 0.0007197500000000 ] - [ 0.0001478800000000, -0.0001731800000000, -0.0009938000000000 ] - [ -0.0003749400000000, 0.0000359100000000, -0.0010521000000000 ] - [ 0.0003365900000000, 0.0000317100000000, 0.0007689600000000 ] - [ 0.0000141300000000, 0.0017338400000000, 0.0001361100000000 ] - [ 0.0000103000000000, -0.0023786800000000, 0.0001357800000000 ] - [ 0.0000159300000000, 0.0001805000000000, 0.0001407600000000 ] - [ 0.0000172000000000, -0.0001790800000000, 0.0001415700000000 ] - [ -0.0000492900000000, -0.0493347600000000, 0.0011625100000000 ] - [ 0.0002916300000000, 0.0010043300000000, 0.0011441100000000 ] - [ 0.0002960700000000, -0.0000319900000000, 0.0011413700000000 ] - [ 0.0002956700000000, 0.0000481600000000, 0.0011431100000000 ] - [ -0.0007497400000000, 0.0000409700000000, -0.0012683100000000 ] - [ 0.0001541400000000, 0.0000452000000000, -0.0010120600000000 ] - [ -0.0003730600000000, 0.0000330700000000, -0.0010333100000000 ] - [ -0.0002170000000000, 0.0000339900000000, -0.0012546800000000 ] - [ -0.0004374300000000, -0.0000226100000000, 0.0008717300000000 ] - [ -0.0001530300000000, -0.0000224600000000, 0.0014118900000000 ] - [ -0.0000192200000000, -0.0000239600000000, 0.0019888100000000 ] - [ -0.0005710000000000, -0.0000210800000000, 0.0003037700000000 ] - [ 0.0002980300000000, -0.0003821400000000, -0.0011429200000000 ] - [ 0.0002996200000000, 0.0005213800000000, -0.0011398700000000 ] - [ 0.0002960600000000, -0.0000678100000000, -0.0011417200000000 ] - [ 0.0002958600000000, 0.0000664600000000, -0.0011431000000000 ] - [ -0.0001031000000000, -0.0095206800000000, -0.0006771900000000 ] - [ -0.0002624100000000, 0.0004550200000000, -0.0006495400000000 ] - [ -0.0002613000000000, -0.0000434000000000, -0.0006510600000000 ] - [ -0.0002617800000000, 0.0000521600000000, -0.0006508600000000 ] - [ -0.0011847000000000, 0.0013790700000000, -0.0007390500000000 ] - [ 0.0016872200000000, 0.0013546600000000, 0.0020232500000000 ] - [ 0.0003408700000000, 0.0000129400000000, 0.0007461100000000 ] - [ 0.0001810700000000, 0.0000141800000000, 0.0005532300000000 ] - [ 0.0004713100000000, 0.0000329700000000, -0.0008561100000000 ] - [ 0.0000551200000000, 0.0000336900000000, -0.0004457700000000 ] - [ 0.0002487000000000, -0.0000119500000000, -0.0003900900000000 ] - [ 0.0002772900000000, -0.0000107600000000, -0.0009102500000000 ] - [ -0.0002629800000000, -0.0006370700000000, 0.0006499900000000 ] - [ -0.0002588900000000, 0.0007976500000000, 0.0006521700000000 ] - [ -0.0002607300000000, -0.0000544200000000, 0.0006497200000000 ] - [ -0.0002605900000000, 0.0000605500000000, 0.0006492900000000 ] - [ 0.0146077600000000, 0.0061302500000000, -0.0270716400000000 ] - [ -0.0001100200000000, 0.0008044900000000, -0.0004864800000000 ] - [ 0.0002321100000000, -0.0004079100000000, -0.0003846300000000 ] - [ 0.0002681200000000, -0.0002509700000000, -0.0003720600000000 ] - [ -0.0005285600000000, -0.0007150200000000, -0.0001298100000000 ] - [ 0.0000995600000000, 0.0001787600000000, 0.0008620800000000 ] - [ -0.0002840800000000, -0.0003179700000000, 0.0007082100000000 ] - [ -0.0002829400000000, -0.0002089600000000, 0.0001881700000000 ] - [ -0.0000966500000000, 0.0005207200000000, -0.0008808100000000 ] - [ -0.0005026900000000, 0.0003626500000000, 0.0002349600000000 ] - [ -0.0002361600000000, 0.0005564900000000, -0.0001155200000000 ] - [ -0.0002480000000000, 0.0000795000000000, -0.0005787000000000 ] - [ 0.0004778100000000, -0.0005857100000000, 0.0005824900000000 ] - [ -0.0002598000000000, 0.0016913400000000, 0.0000368000000000 ] - [ 0.0002534600000000, 0.0002559600000000, 0.0003619000000000 ] - [ 0.0002671600000000, 0.0004173400000000, 0.0003386100000000 ] - [ -0.0006220400000000, 0.0008525800000000, -0.0001632100000000 ] - [ 0.0000058000000000, -0.0000380700000000, 0.0008308100000000 ] - [ -0.0002360000000000, 0.0004613700000000, 0.0005123900000000 ] - [ -0.0002337000000000, 0.0003591400000000, -0.0000108900000000 ] - [ -0.0141966700000000, 0.0067219800000000, 0.0266137900000000 ] - [ 0.0006223500000000, 0.0014792100000000, -0.0002106500000000 ] - [ 0.0002861900000000, 0.0002649000000000, -0.0003198700000000 ] - [ 0.0002505400000000, 0.0004217700000000, -0.0003306700000000 ] - [ 0.0000469400000000, -0.0012549600000000, 0.0001209900000000 ] - [ 0.0007902300000000, 0.0010199900000000, 0.0006667300000000 ] - [ 0.0002658100000000, -0.0004164000000000, 0.0003390400000000 ] - [ 0.0002516700000000, -0.0002556400000000, 0.0003623400000000 ] - [ -0.0000106700000000, -0.0003110200000000, -0.0009387700000000 ] - [ -0.0004198400000000, -0.0001499700000000, 0.0001744000000000 ] - [ -0.0002705200000000, -0.0005977400000000, -0.0001213600000000 ] - [ -0.0002811800000000, -0.0001163500000000, -0.0005852300000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0000004400000000, 0.0000000000000000, -0.0005687800000000 ] - [ -0.0001261800000000, 0.0000000000000000, 0.0000026000000000 ] - [ -0.0013582600000000, 0.0000000000000000, -0.0033310700000000 ] - [ -0.0002441200000000, 0.0000000000000000, -0.0005612400000000 ] - [ 0.0019712300000000, -0.0014290100000000, 0.0005934000000000 ] - [ 0.0019712300000000, 0.0014290100000000, 0.0005934000000000 ] - [ -0.0001191600000000, 0.0003295900000000, -0.0004296600000000 ] - [ -0.0001191600000000, -0.0003295900000000, -0.0004296600000000 ] - [ -0.0005405400000000, 0.0006909300000000, 0.0026747200000000 ] - [ -0.0005405400000000, -0.0006909300000000, 0.0026747200000000 ] - [ 0.0002599300000000, 0.0003014400000000, -0.0012423700000000 ] - [ 0.0002599300000000, -0.0003014400000000, -0.0012423700000000 ] - [ 0.0005215800000000, 0.0000000000000000, 0.0014730600000000 ] - [ -0.0001247700000000, 0.0000000000000000, 0.0008709900000000 ] - [ 0.0000440400000000, 0.0000000000000000, -0.0007950400000000 ] - [ -0.0000244200000000, 0.0000000000000000, -0.0004541600000000 ] - [ -0.0670339200000000, 0.0000000000000000, 0.1068517700000000 ] - [ -0.0001762100000000, 0.0000000000000000, 0.0012546800000000 ] - [ -0.0002375100000000, 0.0000000000000000, -0.0033608200000000 ] - [ -0.0000532000000000, 0.0000000000000000, -0.0010235100000000 ] - [ -0.0019393900000000, 0.0014630800000000, 0.0012166500000000 ] - [ -0.0019393900000000, -0.0014630800000000, 0.0012166500000000 ] - [ 0.0000825800000000, -0.0007800600000000, -0.0014416300000000 ] - [ 0.0000825800000000, 0.0007800600000000, -0.0014416300000000 ] - [ 0.0009397500000000, 0.0020561800000000, -0.0000214700000000 ] - [ 0.0009397500000000, -0.0020561800000000, -0.0000214700000000 ] - [ -0.0001240200000000, -0.0004482300000000, -0.0009623200000000 ] - [ -0.0001240200000000, 0.0004482300000000, -0.0009623200000000 ] - [ -0.0003517000000000, 0.0000000000000000, 0.0019899300000000 ] - [ 0.0004531400000000, 0.0000000000000000, 0.0004705300000000 ] - [ 0.0015400500000000, 0.0000000000000000, -0.0013625200000000 ] - [ 0.0001581500000000, 0.0000000000000000, -0.0003497500000000 ] - [ 0.1153063200000000, 0.0000000000000000, -0.1619758500000000 ] - [ 0.0005231600000000, 0.0000000000000000, 0.0004646600000000 ] - [ -0.0002427900000000, 0.0000000000000000, 0.0026669900000000 ] - [ 0.0002084000000000, 0.0000000000000000, 0.0015939100000000 ] - [ 0.0003996700000000, -0.0001286500000000, -0.0022680500000000 ] - [ 0.0003996700000000, 0.0001286500000000, -0.0022680500000000 ] - [ -0.0005861200000000, 0.0001113700000000, -0.0004001100000000 ] - [ -0.0005861200000000, -0.0001113700000000, -0.0004001100000000 ] - [ -0.0007880800000000, -0.0008364900000000, 0.0012606400000000 ] - [ -0.0007880800000000, 0.0008364900000000, 0.0012606400000000 ] - [ 0.0000262200000000, 0.0002700900000000, 0.0012558500000000 ] - [ 0.0000262200000000, -0.0002700900000000, 0.0012558500000000 ] - [ 0.0000573700000000, 0.0000000000000000, -0.0013039400000000 ] - [ 0.0000055000000000, 0.0000000000000000, -0.0011344800000000 ] - [ 0.0000557400000000, 0.0000000000000000, -0.0010424900000000 ] - [ 0.0003416200000000, 0.0000000000000000, -0.0010846200000000 ] - [ -0.0077650100000000, 0.0000000000000000, -0.0097860000000000 ] - [ -0.0003611700000000, 0.0000000000000000, -0.0011602500000000 ] - [ 0.0003473700000000, 0.0000000000000000, 0.0002142900000000 ] - [ -0.0000841400000000, 0.0000000000000000, -0.0002994200000000 ] - [ 0.0011214700000000, -0.0013500600000000, 0.0004557500000000 ] - [ 0.0011214700000000, 0.0013500600000000, 0.0004557500000000 ] - [ 0.0005050900000000, 0.0001661200000000, 0.0012206700000000 ] - [ 0.0005050900000000, -0.0001661200000000, 0.0012206700000000 ] - [ -0.0002322800000000, -0.0003201900000000, -0.0004734000000000 ] - [ -0.0002322800000000, 0.0003201900000000, -0.0004734000000000 ] - [ 0.0000970100000000, 0.0000736200000000, -0.0003716200000000 ] - [ 0.0000970100000000, -0.0000736200000000, -0.0003716200000000 ] - [ 0.0009305300000000, 0.0000000000000000, 0.0004458400000000 ] - [ -0.0004105400000000, 0.0000000000000000, 0.0006206400000000 ] - [ -0.0019623600000000, 0.0000000000000000, 0.0018988900000000 ] - [ -0.0003939800000000, 0.0000000000000000, 0.0008228200000000 ] - [ -0.0207253500000000, -0.0247783400000000, 0.0297455600000000 ] - [ 0.0004647100000000, -0.0000007900000000, -0.0007587100000000 ] - [ 0.0007809100000000, -0.0001845900000000, 0.0015170900000000 ] - [ 0.0002587900000000, -0.0005214800000000, -0.0000543600000000 ] - [ 0.0005693400000000, -0.0012913400000000, -0.0000640200000000 ] - [ 0.0000854400000000, 0.0001081500000000, 0.0003822700000000 ] - [ -0.0005284600000000, 0.0002535700000000, 0.0012218000000000 ] - [ -0.0002790500000000, -0.0004810500000000, 0.0007362200000000 ] - [ -0.0003033600000000, -0.0003361400000000, -0.0010146500000000 ] - [ -0.0011589200000000, 0.0016739100000000, -0.0002289200000000 ] - [ -0.0002970300000000, 0.0005747500000000, 0.0001280500000000 ] - [ -0.0000456600000000, 0.0000708700000000, 0.0000913900000000 ] - [ 0.0000827700000000, 0.0004421200000000, -0.0004508300000000 ] - [ 0.0000290000000000, 0.0001301300000000, -0.0000025000000000 ] - [ -0.0000098300000000, 0.0000438900000000, 0.0010172900000000 ] - [ 0.0002321800000000, 0.0003703200000000, 0.0006434300000000 ] - [ 0.0000854400000000, -0.0001081500000000, 0.0003822700000000 ] - [ 0.0005693400000000, 0.0012913400000000, -0.0000640200000000 ] - [ -0.0002790500000000, 0.0004810500000000, 0.0007362200000000 ] - [ -0.0005284600000000, -0.0002535700000000, 0.0012218000000000 ] - [ -0.0207253500000000, 0.0247783400000000, 0.0297455600000000 ] - [ 0.0004647100000000, 0.0000007900000000, -0.0007587100000000 ] - [ 0.0007809100000000, 0.0001845900000000, 0.0015170900000000 ] - [ 0.0002587900000000, 0.0005214800000000, -0.0000543600000000 ] - [ 0.0000827700000000, -0.0004421200000000, -0.0004508300000000 ] - [ 0.0000290000000000, -0.0001301300000000, -0.0000025000000000 ] - [ -0.0000098300000000, -0.0000438900000000, 0.0010172900000000 ] - [ 0.0002321800000000, -0.0003703200000000, 0.0006434300000000 ] - [ -0.0011589200000000, -0.0016739100000000, -0.0002289200000000 ] - [ -0.0003033600000000, 0.0003361400000000, -0.0010146500000000 ] - [ -0.0000456600000000, -0.0000708700000000, 0.0000913900000000 ] - [ -0.0002970300000000, -0.0005747500000000, 0.0001280500000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0002266600000000, 0.0000000000000000, 0.0000829400000000 ] - [ -0.0001081000000000, 0.0000000000000000, -0.0003564800000000 ] - [ 0.0011197000000000, 0.0000000000000000, 0.0029981000000000 ] - [ 0.0000085500000000, 0.0000000000000000, 0.0002223500000000 ] - [ -0.0017292100000000, 0.0014338000000000, -0.0002394900000000 ] - [ -0.0017292100000000, -0.0014338000000000, -0.0002394900000000 ] - [ 0.0003588700000000, -0.0003347300000000, 0.0007792100000000 ] - [ 0.0003588700000000, 0.0003347300000000, 0.0007792100000000 ] - [ 0.0007896800000000, -0.0006590900000000, -0.0030344700000000 ] - [ 0.0007896800000000, 0.0006590900000000, -0.0030344700000000 ] - [ -0.0000272900000000, -0.0003079400000000, 0.0009062900000000 ] - [ -0.0000272900000000, 0.0003079400000000, 0.0009062900000000 ] - [ -0.0007689900000000, 0.0000000000000000, -0.0011512000000000 ] - [ -0.0001094400000000, 0.0000000000000000, -0.0005320300000000 ] - [ -0.0002776100000000, 0.0000000000000000, 0.0011533100000000 ] - [ -0.0002101700000000, 0.0000000000000000, 0.0008084100000000 ] - [ 0.0614619600000000, 0.0000000000000000, -0.1030732900000000 ] - [ 0.0002053300000000, 0.0000000000000000, -0.0015388700000000 ] - [ 0.0002808000000000, 0.0000000000000000, 0.0031197000000000 ] - [ 0.0000890900000000, 0.0000000000000000, 0.0007496700000000 ] - [ 0.0019100300000000, -0.0014744800000000, -0.0009609000000000 ] - [ 0.0019100300000000, 0.0014744800000000, -0.0009609000000000 ] - [ -0.0001158000000000, 0.0007795700000000, 0.0017340200000000 ] - [ -0.0001158000000000, -0.0007795700000000, 0.0017340200000000 ] - [ -0.0009859500000000, -0.0020778100000000, -0.0002715300000000 ] - [ -0.0009859500000000, 0.0020778100000000, -0.0002715300000000 ] - [ 0.0000916800000000, 0.0004495900000000, 0.0006968100000000 ] - [ 0.0000916800000000, -0.0004495900000000, 0.0006968100000000 ] - [ 0.0004034500000000, 0.0000000000000000, -0.0017051800000000 ] - [ -0.0004124000000000, 0.0000000000000000, -0.0001851600000000 ] - [ -0.0015300100000000, 0.0000000000000000, 0.0016572600000000 ] - [ -0.0001243500000000, 0.0000000000000000, 0.0006313700000000 ] - [ -0.1086582100000000, 0.0000000000000000, 0.1595549100000000 ] - [ 0.0000719500000000, 0.0000000000000000, 0.0018269300000000 ] - [ 0.0008398400000000, 0.0000000000000000, -0.0003954300000000 ] - [ 0.0003838600000000, 0.0000000000000000, 0.0006886100000000 ] - [ -0.0009947900000000, 0.0001274500000000, -0.0000060600000000 ] - [ -0.0009947900000000, -0.0001274500000000, -0.0000060600000000 ] - [ -0.0000037900000000, -0.0001109700000000, -0.0018897200000000 ] - [ -0.0000037900000000, 0.0001109700000000, -0.0018897200000000 ] - [ 0.0002058200000000, 0.0008483000000000, 0.0010291800000000 ] - [ 0.0002058200000000, -0.0008483000000000, 0.0010291800000000 ] - [ -0.0006192200000000, -0.0002707800000000, 0.0010226000000000 ] - [ -0.0006192200000000, 0.0002707800000000, 0.0010226000000000 ] - [ 0.0005319000000000, 0.0000000000000000, -0.0009884200000000 ] - [ 0.0005853700000000, 0.0000000000000000, -0.0011534300000000 ] - [ 0.0005423100000000, 0.0000000000000000, -0.0012379600000000 ] - [ 0.0002511100000000, 0.0000000000000000, -0.0011974800000000 ] - [ 0.0076136500000000, 0.0000000000000000, 0.0083387500000000 ] - [ -0.0001560700000000, 0.0000000000000000, -0.0001357200000000 ] - [ -0.0008780800000000, 0.0000000000000000, -0.0015238200000000 ] - [ -0.0004398400000000, 0.0000000000000000, -0.0010036100000000 ] - [ -0.0005989400000000, 0.0013590300000000, 0.0008578900000000 ] - [ -0.0005989400000000, -0.0013590300000000, 0.0008578900000000 ] - [ 0.0000158400000000, -0.0001658100000000, 0.0000759900000000 ] - [ 0.0000158400000000, 0.0001658100000000, 0.0000759900000000 ] - [ 0.0007601400000000, 0.0003234400000000, -0.0008247600000000 ] - [ 0.0007601400000000, -0.0003234400000000, -0.0008247600000000 ] - [ 0.0004271600000000, -0.0000741000000000, -0.0009318000000000 ] - [ 0.0004271600000000, 0.0000741000000000, -0.0009318000000000 ] - [ -0.0014556200000000, 0.0000000000000000, 0.0008512000000000 ] - [ -0.0001143200000000, 0.0000000000000000, 0.0006773500000000 ] - [ 0.0014662800000000, 0.0000000000000000, -0.0006144500000000 ] - [ -0.0001271100000000, 0.0000000000000000, 0.0004775800000000 ] - [ 0.0207848200000000, 0.0236040600000000, -0.0299883600000000 ] - [ 0.0000571700000000, -0.0006759300000000, 0.0000575700000000 ] - [ -0.0002710400000000, -0.0004944300000000, -0.0022434600000000 ] - [ 0.0002603900000000, -0.0001494200000000, -0.0006475300000000 ] - [ -0.0010965400000000, 0.0006296800000000, 0.0007761500000000 ] - [ -0.0006044100000000, -0.0007839200000000, 0.0003237500000000 ] - [ 0.0000103300000000, -0.0009298400000000, -0.0005245900000000 ] - [ -0.0002392700000000, -0.0001929600000000, -0.0000383600000000 ] - [ -0.0002143900000000, 0.0010159400000000, 0.0003239500000000 ] - [ 0.0006554100000000, -0.0010131500000000, -0.0004681000000000 ] - [ -0.0002207500000000, 0.0000975800000000, -0.0008340000000000 ] - [ -0.0004729500000000, 0.0006028300000000, -0.0007971500000000 ] - [ 0.0004328800000000, 0.0002295800000000, 0.0011546500000000 ] - [ 0.0004843500000000, 0.0005475200000000, 0.0007039600000000 ] - [ 0.0005333600000000, 0.0006328500000000, -0.0003217900000000 ] - [ 0.0002873400000000, 0.0003012200000000, 0.0000571000000000 ] - [ -0.0006044100000000, 0.0007839200000000, 0.0003237500000000 ] - [ -0.0010965400000000, -0.0006296800000000, 0.0007761500000000 ] - [ -0.0002392700000000, 0.0001929600000000, -0.0000383600000000 ] - [ 0.0000103300000000, 0.0009298400000000, -0.0005245900000000 ] - [ 0.0207848200000000, -0.0236040600000000, -0.0299883600000000 ] - [ 0.0000571700000000, 0.0006759300000000, 0.0000575700000000 ] - [ -0.0002710400000000, 0.0004944300000000, -0.0022434600000000 ] - [ 0.0002603900000000, 0.0001494200000000, -0.0006475300000000 ] - [ 0.0004328800000000, -0.0002295800000000, 0.0011546500000000 ] - [ 0.0004843500000000, -0.0005475200000000, 0.0007039600000000 ] - [ 0.0005333600000000, -0.0006328500000000, -0.0003217900000000 ] - [ 0.0002873400000000, -0.0003012200000000, 0.0000571000000000 ] - [ 0.0006554100000000, 0.0010131500000000, -0.0004681000000000 ] - [ -0.0002143900000000, -0.0010159400000000, 0.0003239500000000 ] - [ -0.0004729500000000, -0.0006028300000000, -0.0007971500000000 ] - [ -0.0002207500000000, -0.0000975800000000, -0.0008340000000000 ]- atom: 49 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0001540100000000, 0.0000000000000000, 0.0021712500000000 ] - [ 0.0000379500000000, 0.0000000000000000, -0.0000003900000000 ] - [ -0.0008902800000000, 0.0000000000000000, -0.0027542900000000 ] - [ 0.0000301800000000, 0.0000000000000000, -0.0003870800000000 ] - [ 0.0014932400000000, 0.0016672200000000, 0.0019164400000000 ] - [ 0.0014932400000000, -0.0016672200000000, 0.0019164400000000 ] - [ 0.0002848900000000, 0.0001876400000000, -0.0002761900000000 ] - [ 0.0002848900000000, -0.0001876400000000, -0.0002761900000000 ] - [ -0.0021300200000000, -0.0022185600000000, 0.0004222000000000 ] - [ -0.0021300200000000, 0.0022185600000000, 0.0004222000000000 ] - [ -0.0000175500000000, -0.0000662600000000, -0.0004484700000000 ] - [ -0.0000175500000000, 0.0000662600000000, -0.0004484700000000 ] - [ -0.0025286000000000, 0.0000000000000000, -0.0019579700000000 ] - [ -0.0004342000000000, 0.0000000000000000, 0.0002754600000000 ] - [ -0.0001110700000000, 0.0000000000000000, 0.0003227500000000 ] - [ -0.0002125700000000, 0.0000000000000000, 0.0001452500000000 ] - [ 0.1667003900000000, 0.0000000000000000, 0.0589119900000000 ] - [ 0.0010819500000000, 0.0000000000000000, 0.0002870600000000 ] - [ 0.0005785000000000, 0.0000000000000000, -0.0005450700000000 ] - [ 0.0001774300000000, 0.0000000000000000, -0.0004051900000000 ] - [ 0.0029541100000000, 0.0013601300000000, -0.0004788500000000 ] - [ 0.0029541100000000, -0.0013601300000000, -0.0004788500000000 ] - [ 0.0004742900000000, -0.0005857400000000, -0.0000823100000000 ] - [ 0.0004742900000000, 0.0005857400000000, -0.0000823100000000 ] - [ -0.0010835700000000, 0.0006926100000000, 0.0000537800000000 ] - [ -0.0010835700000000, -0.0006926100000000, 0.0000537800000000 ] - [ -0.0011290000000000, -0.0002888400000000, -0.0005498800000000 ] - [ -0.0011290000000000, 0.0002888400000000, -0.0005498800000000 ] - [ -0.0055730400000000, 0.0000000000000000, 0.0023408100000000 ] - [ -0.0009735100000000, 0.0000000000000000, -0.0000082400000000 ] - [ -0.0012229500000000, 0.0000000000000000, -0.0011817900000000 ] - [ -0.0001613600000000, 0.0000000000000000, -0.0001053500000000 ] - [ 0.0531524400000000, 0.0000000000000000, -0.0066420000000000 ] - [ -0.0000733400000000, 0.0000000000000000, 0.0010408700000000 ] - [ 0.0000687500000000, 0.0000000000000000, 0.0017555200000000 ] - [ 0.0002057000000000, 0.0000000000000000, 0.0013214700000000 ] - [ -0.0010820000000000, -0.0014362200000000, -0.0002811600000000 ] - [ -0.0010820000000000, 0.0014362200000000, -0.0002811600000000 ] - [ -0.0004730700000000, 0.0000800700000000, -0.0008981700000000 ] - [ -0.0004730700000000, -0.0000800700000000, -0.0008981700000000 ] - [ 0.0000136600000000, -0.0000129500000000, 0.0013058300000000 ] - [ 0.0000136600000000, 0.0000129500000000, 0.0013058300000000 ] - [ 0.0002816400000000, 0.0002081800000000, 0.0016400200000000 ] - [ 0.0002816400000000, -0.0002081800000000, 0.0016400200000000 ] - [ 0.0020377100000000, 0.0000000000000000, -0.0023240200000000 ] - [ 0.0007638200000000, 0.0000000000000000, -0.0009939000000000 ] - [ 0.0008021500000000, 0.0000000000000000, 0.0005616000000000 ] - [ 0.0003907800000000, 0.0000000000000000, -0.0010089200000000 ] - [ -0.2489857800000000, 0.0000000000000000, -0.1006227400000000 ] - [ -0.0008555300000000, 0.0000000000000000, -0.0008820200000000 ] - [ -0.0005075400000000, 0.0000000000000000, -0.0005541300000000 ] - [ -0.0003080100000000, 0.0000000000000000, -0.0005683400000000 ] - [ -0.0011321100000000, 0.0002228100000000, -0.0000193300000000 ] - [ -0.0011321100000000, -0.0002228100000000, -0.0000193300000000 ] - [ 0.0000729500000000, 0.0001646400000000, 0.0007541100000000 ] - [ 0.0000729500000000, -0.0001646400000000, 0.0007541100000000 ] - [ 0.0008265800000000, -0.0003815100000000, -0.0006355500000000 ] - [ 0.0008265800000000, 0.0003815100000000, -0.0006355500000000 ] - [ 0.0008272200000000, -0.0000073500000000, -0.0008310000000000 ] - [ 0.0008272200000000, 0.0000073500000000, -0.0008310000000000 ] - [ 0.0023388500000000, 0.0000000000000000, 0.0000615400000000 ] - [ 0.0001961300000000, 0.0000000000000000, 0.0006471300000000 ] - [ 0.0003178100000000, 0.0000000000000000, 0.0007475600000000 ] - [ -0.0001898700000000, 0.0000000000000000, 0.0006946800000000 ] - [ 0.0148821300000000, -0.0190169300000000, 0.0231925600000000 ] - [ -0.0002753800000000, -0.0001740100000000, -0.0004191200000000 ] - [ 0.0000556200000000, -0.0005118200000000, -0.0003567100000000 ] - [ 0.0001738300000000, -0.0003907500000000, -0.0002681000000000 ] - [ -0.0011540400000000, -0.0009667200000000, 0.0006902000000000 ] - [ -0.0006522800000000, 0.0000665800000000, 0.0006002200000000 ] - [ -0.0006943400000000, 0.0000303600000000, 0.0004936800000000 ] - [ -0.0004977000000000, -0.0004421700000000, 0.0000799000000000 ] - [ 0.0000278200000000, 0.0001416100000000, -0.0007939800000000 ] - [ 0.0010392100000000, 0.0010335500000000, -0.0006376700000000 ] - [ -0.0000976800000000, 0.0005130600000000, -0.0001539200000000 ] - [ 0.0001472900000000, 0.0001202200000000, -0.0001790400000000 ] - [ 0.0022243300000000, -0.0000463300000000, -0.0005337300000000 ] - [ 0.0008417200000000, 0.0001960800000000, 0.0003416100000000 ] - [ 0.0004599500000000, 0.0000988100000000, 0.0007253000000000 ] - [ 0.0003347900000000, 0.0003205000000000, 0.0004555600000000 ] - [ -0.0006522800000000, -0.0000665800000000, 0.0006002200000000 ] - [ -0.0011540400000000, 0.0009667200000000, 0.0006902000000000 ] - [ -0.0004977000000000, 0.0004421700000000, 0.0000799000000000 ] - [ -0.0006943400000000, -0.0000303600000000, 0.0004936800000000 ] - [ 0.0148821300000000, 0.0190169300000000, 0.0231925600000000 ] - [ -0.0002753800000000, 0.0001740100000000, -0.0004191200000000 ] - [ 0.0000556200000000, 0.0005118200000000, -0.0003567100000000 ] - [ 0.0001738300000000, 0.0003907500000000, -0.0002681000000000 ] - [ 0.0022243300000000, 0.0000463300000000, -0.0005337300000000 ] - [ 0.0008417200000000, -0.0001960800000000, 0.0003416100000000 ] - [ 0.0004599500000000, -0.0000988100000000, 0.0007253000000000 ] - [ 0.0003347900000000, -0.0003205000000000, 0.0004555600000000 ] - [ 0.0010392100000000, -0.0010335500000000, -0.0006376700000000 ] - [ 0.0000278200000000, -0.0001416100000000, -0.0007939800000000 ] - [ 0.0001472900000000, -0.0001202200000000, -0.0001790400000000 ] - [ -0.0000976800000000, -0.0005130600000000, -0.0001539200000000 ]- atom: 49 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0003659700000000, 0.0000000000000000, -0.0025213000000000 ] - [ -0.0002703500000000, 0.0000000000000000, -0.0003480400000000 ] - [ 0.0006590300000000, 0.0000000000000000, 0.0024109300000000 ] - [ -0.0002650900000000, 0.0000000000000000, 0.0000413600000000 ] - [ -0.0012783100000000, -0.0016686500000000, -0.0015677300000000 ] - [ -0.0012783100000000, 0.0016686500000000, -0.0015677300000000 ] - [ -0.0000530200000000, -0.0001898700000000, 0.0006239100000000 ] - [ -0.0000530200000000, 0.0001898700000000, 0.0006239100000000 ] - [ 0.0023764600000000, 0.0022066800000000, -0.0007737800000000 ] - [ 0.0023764600000000, -0.0022066800000000, -0.0007737800000000 ] - [ 0.0002539000000000, 0.0000655900000000, 0.0001036900000000 ] - [ 0.0002539000000000, -0.0000655900000000, 0.0001036900000000 ] - [ 0.0022652200000000, 0.0000000000000000, 0.0023081400000000 ] - [ 0.0001951400000000, 0.0000000000000000, 0.0000702900000000 ] - [ -0.0001260000000000, 0.0000000000000000, 0.0000243700000000 ] - [ -0.0000233500000000, 0.0000000000000000, 0.0002032700000000 ] - [ -0.1551561800000000, 0.0000000000000000, -0.0528785900000000 ] - [ -0.0010450500000000, 0.0000000000000000, -0.0005654900000000 ] - [ -0.0005458700000000, 0.0000000000000000, 0.0002674200000000 ] - [ -0.0001429500000000, 0.0000000000000000, 0.0001259200000000 ] - [ -0.0030047500000000, -0.0013393200000000, 0.0007380900000000 ] - [ -0.0030047500000000, 0.0013393200000000, 0.0007380900000000 ] - [ -0.0005102000000000, 0.0005876000000000, 0.0003661000000000 ] - [ -0.0005102000000000, -0.0005876000000000, 0.0003661000000000 ] - [ 0.0010562000000000, -0.0007097800000000, -0.0003273300000000 ] - [ 0.0010562000000000, 0.0007097800000000, -0.0003273300000000 ] - [ 0.0010947300000000, 0.0002888000000000, 0.0002706300000000 ] - [ 0.0010947300000000, -0.0002888000000000, 0.0002706300000000 ] - [ 0.0056300900000000, 0.0000000000000000, -0.0020944800000000 ] - [ 0.0010062800000000, 0.0000000000000000, 0.0002885100000000 ] - [ 0.0012676600000000, 0.0000000000000000, 0.0014775000000000 ] - [ 0.0001961200000000, 0.0000000000000000, 0.0003864700000000 ] - [ -0.0512094700000000, 0.0000000000000000, 0.0087388500000000 ] - [ 0.0006623500000000, 0.0000000000000000, 0.0012462600000000 ] - [ 0.0005226600000000, 0.0000000000000000, 0.0005289700000000 ] - [ 0.0003850200000000, 0.0000000000000000, 0.0009651100000000 ] - [ 0.0005034000000000, 0.0014350100000000, -0.0020020200000000 ] - [ 0.0005034000000000, -0.0014350100000000, -0.0020020200000000 ] - [ -0.0001176200000000, -0.0000801500000000, -0.0013887000000000 ] - [ -0.0001176200000000, 0.0000801500000000, -0.0013887000000000 ] - [ -0.0006093000000000, 0.0000150000000000, 0.0009769800000000 ] - [ -0.0006093000000000, -0.0000150000000000, 0.0009769800000000 ] - [ -0.0008735400000000, -0.0002082800000000, 0.0006465900000000 ] - [ -0.0008735400000000, 0.0002082800000000, 0.0006465900000000 ] - [ -0.0014514800000000, 0.0000000000000000, 0.0000610800000000 ] - [ -0.0001713100000000, 0.0000000000000000, -0.0012905700000000 ] - [ -0.0002141500000000, 0.0000000000000000, -0.0028666500000000 ] - [ 0.0002008000000000, 0.0000000000000000, -0.0012755300000000 ] - [ 0.2357192100000000, 0.0000000000000000, 0.0926504500000000 ] - [ 0.0003343300000000, 0.0000000000000000, -0.0004176600000000 ] - [ -0.0000125300000000, 0.0000000000000000, -0.0007447100000000 ] - [ -0.0002141900000000, 0.0000000000000000, -0.0007317300000000 ] - [ 0.0016532500000000, -0.0002318000000000, 0.0013281900000000 ] - [ 0.0016532500000000, 0.0002318000000000, 0.0013281900000000 ] - [ 0.0004482500000000, -0.0001651600000000, 0.0005455400000000 ] - [ 0.0004482500000000, 0.0001651600000000, 0.0005455400000000 ] - [ -0.0003061700000000, 0.0003877600000000, -0.0006654300000000 ] - [ -0.0003061700000000, -0.0003877600000000, -0.0006654300000000 ] - [ -0.0003047900000000, 0.0000080200000000, -0.0004681600000000 ] - [ -0.0003047900000000, -0.0000080200000000, -0.0004681600000000 ] - [ -0.0028716700000000, 0.0000000000000000, 0.0012476200000000 ] - [ -0.0007180500000000, 0.0000000000000000, 0.0006529400000000 ] - [ -0.0008450700000000, 0.0000000000000000, 0.0005504800000000 ] - [ -0.0003321100000000, 0.0000000000000000, 0.0006048900000000 ] - [ -0.0143826100000000, 0.0181697300000000, -0.0236434100000000 ] - [ 0.0007926400000000, -0.0005005900000000, -0.0002807500000000 ] - [ 0.0004631200000000, -0.0001625600000000, -0.0003434500000000 ] - [ 0.0003452600000000, -0.0002826400000000, -0.0004318100000000 ] - [ 0.0006437100000000, 0.0002910600000000, 0.0000201500000000 ] - [ 0.0001357100000000, -0.0007371900000000, 0.0001038400000000 ] - [ 0.0001761300000000, -0.0007070100000000, 0.0002045600000000 ] - [ -0.0000209300000000, -0.0002312400000000, 0.0006208100000000 ] - [ -0.0005476800000000, 0.0005372400000000, 0.0000952000000000 ] - [ -0.0015677400000000, -0.0003704300000000, -0.0000649000000000 ] - [ -0.0004209900000000, 0.0001618400000000, -0.0005460200000000 ] - [ -0.0006671700000000, 0.0005557000000000, -0.0005207700000000 ] - [ -0.0017272800000000, 0.0007300400000000, 0.0012455700000000 ] - [ -0.0003224600000000, 0.0004799600000000, 0.0003593300000000 ] - [ 0.0000569600000000, 0.0005785000000000, -0.0000282400000000 ] - [ 0.0001833200000000, 0.0003532700000000, 0.0002452800000000 ] - [ 0.0001357100000000, 0.0007371900000000, 0.0001038400000000 ] - [ 0.0006437100000000, -0.0002910600000000, 0.0000201500000000 ] - [ -0.0000209300000000, 0.0002312400000000, 0.0006208100000000 ] - [ 0.0001761300000000, 0.0007070100000000, 0.0002045600000000 ] - [ -0.0143826100000000, -0.0181697300000000, -0.0236434100000000 ] - [ 0.0007926400000000, 0.0005005900000000, -0.0002807500000000 ] - [ 0.0004631200000000, 0.0001625600000000, -0.0003434500000000 ] - [ 0.0003452600000000, 0.0002826400000000, -0.0004318100000000 ] - [ -0.0017272800000000, -0.0007300400000000, 0.0012455700000000 ] - [ -0.0003224600000000, -0.0004799600000000, 0.0003593300000000 ] - [ 0.0000569600000000, -0.0005785000000000, -0.0000282400000000 ] - [ 0.0001833200000000, -0.0003532700000000, 0.0002452800000000 ] - [ -0.0015677400000000, 0.0003704300000000, -0.0000649000000000 ] - [ -0.0005476800000000, -0.0005372400000000, 0.0000952000000000 ] - [ -0.0006671700000000, -0.0005557000000000, -0.0005207700000000 ] - [ -0.0004209900000000, -0.0001618400000000, -0.0005460200000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0001191600000000, 0.0005949200000000, -0.0001814200000000 ] - [ -0.0001189100000000, -0.0004432200000000, -0.0001734500000000 ] - [ -0.0001160400000000, 0.0012411200000000, -0.0001678400000000 ] - [ -0.0001184300000000, -0.0004433000000000, -0.0001729300000000 ] - [ 0.0014334100000000, -0.0014330300000000, -0.0009785800000000 ] - [ -0.0012055600000000, -0.0014399600000000, 0.0013199200000000 ] - [ 0.0001841700000000, -0.0000156800000000, 0.0003320100000000 ] - [ 0.0000504700000000, -0.0000155800000000, 0.0000176700000000 ] - [ -0.0008918000000000, -0.0005517100000000, 0.0002368600000000 ] - [ 0.0011373000000000, -0.0005665500000000, -0.0005859700000000 ] - [ 0.0001061600000000, 0.0000031800000000, -0.0001992500000000 ] - [ 0.0001292500000000, 0.0000024600000000, -0.0001466100000000 ] - [ -0.0000949100000000, 0.0009257200000000, 0.0001927200000000 ] - [ -0.0001159100000000, -0.0007371900000000, 0.0001739500000000 ] - [ -0.0001177100000000, 0.0003278100000000, 0.0001740600000000 ] - [ -0.0001172500000000, -0.0003320700000000, 0.0001729800000000 ] - [ -0.0003827500000000, 0.0433351300000000, -0.0003413800000000 ] - [ 0.0000129900000000, -0.0018629000000000, -0.0001412200000000 ] - [ 0.0000160200000000, 0.0002051000000000, -0.0001397700000000 ] - [ 0.0000166500000000, -0.0001973500000000, -0.0001397500000000 ] - [ -0.0002097900000000, -0.0011228200000000, 0.0027216000000000 ] - [ 0.0001607500000000, -0.0011161900000000, -0.0024250900000000 ] - [ -0.0001273400000000, -0.0000564900000000, -0.0005154000000000 ] - [ 0.0000895300000000, -0.0000623000000000, 0.0007962400000000 ] - [ -0.0000130300000000, 0.0000591000000000, 0.0000615800000000 ] - [ -0.0000168600000000, 0.0000588600000000, -0.0003443700000000 ] - [ 0.0001596800000000, 0.0000346500000000, -0.0008012400000000 ] - [ -0.0001875400000000, 0.0000322200000000, 0.0005234400000000 ] - [ 0.0000255900000000, 0.0018737300000000, 0.0001348900000000 ] - [ 0.0000218600000000, -0.0016398500000000, 0.0001419700000000 ] - [ 0.0000198600000000, 0.0001567900000000, 0.0001425700000000 ] - [ 0.0000179100000000, -0.0001614700000000, 0.0001409600000000 ] - [ 0.0001437800000000, -0.0095206600000000, 0.0011671800000000 ] - [ 0.0002969200000000, 0.0004550000000000, 0.0011434600000000 ] - [ 0.0002956000000000, -0.0000433800000000, 0.0011425000000000 ] - [ 0.0002956400000000, 0.0000521700000000, 0.0011430900000000 ] - [ -0.0006401800000000, 0.0013797400000000, -0.0025073000000000 ] - [ 0.0000421100000000, 0.0013532400000000, 0.0002019100000000 ] - [ -0.0003999600000000, 0.0000127100000000, -0.0009776300000000 ] - [ -0.0001910600000000, 0.0000136800000000, -0.0013085000000000 ] - [ -0.0003277800000000, -0.0000117400000000, 0.0010694900000000 ] - [ -0.0002644100000000, -0.0000109700000000, 0.0012164700000000 ] - [ -0.0001762700000000, 0.0000327800000000, 0.0014635600000000 ] - [ -0.0004179100000000, 0.0000339400000000, 0.0008195700000000 ] - [ 0.0002952800000000, -0.0006374100000000, -0.0011424700000000 ] - [ 0.0002933700000000, 0.0007972900000000, -0.0011428500000000 ] - [ 0.0002944600000000, -0.0000547600000000, -0.0011455300000000 ] - [ 0.0002954700000000, 0.0000601900000000, -0.0011427000000000 ] - [ 0.0001098300000000, -0.0473209000000000, -0.0006909200000000 ] - [ -0.0002589100000000, 0.0005853800000000, -0.0006495300000000 ] - [ -0.0002607500000000, -0.0000669600000000, -0.0006498300000000 ] - [ -0.0002617500000000, 0.0000646400000000, -0.0006504600000000 ] - [ 0.0004942500000000, 0.0005647100000000, -0.0000885600000000 ] - [ 0.0000397600000000, 0.0005605100000000, 0.0013879200000000 ] - [ 0.0004268100000000, -0.0000101200000000, 0.0007972100000000 ] - [ 0.0000974800000000, -0.0000089400000000, 0.0005042100000000 ] - [ 0.0002522200000000, -0.0000167900000000, -0.0007015800000000 ] - [ 0.0002676800000000, -0.0000175900000000, -0.0005979700000000 ] - [ -0.0001257300000000, -0.0000175500000000, -0.0002686300000000 ] - [ 0.0006440800000000, -0.0000167900000000, -0.0010294100000000 ] - [ -0.0002663800000000, -0.0004152600000000, 0.0006508200000000 ] - [ -0.0002640400000000, 0.0003228800000000, 0.0006504500000000 ] - [ -0.0002638400000000, -0.0000400600000000, 0.0006507600000000 ] - [ -0.0002618200000000, 0.0000418700000000, 0.0006501200000000 ] - [ -0.0220137100000000, 0.0059452200000000, -0.0212231500000000 ] - [ 0.0004258800000000, 0.0005861100000000, -0.0005851800000000 ] - [ 0.0002456500000000, -0.0004302100000000, -0.0003222800000000 ] - [ 0.0002729800000000, -0.0002460700000000, -0.0003786300000000 ] - [ -0.0003519000000000, -0.0005612900000000, -0.0004162100000000 ] - [ -0.0002374900000000, 0.0002892700000000, 0.0009549300000000 ] - [ -0.0001880400000000, -0.0004201500000000, 0.0007917400000000 ] - [ -0.0003938900000000, -0.0001936100000000, -0.0000859600000000 ] - [ -0.0002017100000000, 0.0004238900000000, -0.0005381100000000 ] - [ -0.0003391600000000, 0.0001901100000000, -0.0002085400000000 ] - [ -0.0003033400000000, 0.0005234300000000, -0.0001601500000000 ] - [ -0.0001679000000000, 0.0001138700000000, -0.0005257100000000 ] - [ -0.0000947600000000, -0.0004824100000000, 0.0005700200000000 ] - [ 0.0004626200000000, 0.0012375800000000, 0.0002652100000000 ] - [ 0.0002453700000000, 0.0002561900000000, 0.0003610800000000 ] - [ 0.0002731600000000, 0.0004183700000000, 0.0003411400000000 ] - [ -0.0002794200000000, 0.0009661500000000, -0.0002573600000000 ] - [ -0.0001637400000000, 0.0001119800000000, 0.0011120100000000 ] - [ -0.0001228400000000, 0.0004773900000000, 0.0007919700000000 ] - [ -0.0003287500000000, 0.0002576500000000, -0.0000913900000000 ] - [ 0.0227115200000000, 0.0065397500000000, 0.0207229600000000 ] - [ 0.0000968200000000, 0.0012608700000000, -0.0001153700000000 ] - [ 0.0002739500000000, 0.0002416600000000, -0.0003779900000000 ] - [ 0.0002463000000000, 0.0004259700000000, -0.0003232200000000 ] - [ 0.0006056400000000, -0.0011553300000000, 0.0001352500000000 ] - [ 0.0000508200000000, 0.0005626100000000, 0.0004348100000000 ] - [ 0.0002718600000000, -0.0004168000000000, 0.0003398900000000 ] - [ 0.0002444500000000, -0.0002542800000000, 0.0003608900000000 ] - [ -0.0001850800000000, -0.0004841600000000, -0.0004883600000000 ] - [ -0.0003183600000000, -0.0002467400000000, -0.0001620800000000 ] - [ -0.0003529600000000, -0.0005618900000000, -0.0001750500000000 ] - [ -0.0002165400000000, -0.0001491400000000, -0.0005411900000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0008909300000000, 0.0000000000000000, -0.0011473800000000 ] - [ 0.0000516600000000, 0.0000000000000000, -0.0001274100000000 ] - [ -0.0010154700000000, 0.0000000000000000, -0.0024264100000000 ] - [ -0.0001642600000000, 0.0000000000000000, -0.0004293600000000 ] - [ 0.0012964400000000, -0.0006878700000000, 0.0013453900000000 ] - [ 0.0012964400000000, 0.0006878700000000, 0.0013453900000000 ] - [ 0.0001037600000000, 0.0002490100000000, -0.0005994900000000 ] - [ 0.0001037600000000, -0.0002490100000000, -0.0005994900000000 ] - [ -0.0009475500000000, -0.0005014900000000, 0.0014787100000000 ] - [ -0.0009475500000000, 0.0005014900000000, 0.0014787100000000 ] - [ 0.0000784700000000, 0.0000320300000000, -0.0008205400000000 ] - [ 0.0000784700000000, -0.0000320300000000, -0.0008205400000000 ] - [ -0.0012766600000000, 0.0000000000000000, 0.0005351200000000 ] - [ -0.0003728600000000, 0.0000000000000000, 0.0006403400000000 ] - [ 0.0000195200000000, 0.0000000000000000, -0.0005274300000000 ] - [ -0.0000806400000000, 0.0000000000000000, -0.0002720700000000 ] - [ 0.0578588400000000, 0.0000000000000000, 0.0712584300000000 ] - [ 0.0001696700000000, 0.0000000000000000, 0.0010689800000000 ] - [ 0.0002512200000000, 0.0000000000000000, -0.0014916700000000 ] - [ 0.0000718500000000, 0.0000000000000000, -0.0008292300000000 ] - [ 0.0004958900000000, 0.0028528900000000, -0.0001861000000000 ] - [ 0.0004958900000000, -0.0028528900000000, -0.0001861000000000 ] - [ 0.0001811000000000, -0.0006027500000000, -0.0009106700000000 ] - [ 0.0001811000000000, 0.0006027500000000, -0.0009106700000000 ] - [ -0.0003723400000000, 0.0012345600000000, -0.0002093600000000 ] - [ -0.0003723400000000, -0.0012345600000000, -0.0002093600000000 ] - [ -0.0002768600000000, -0.0003326600000000, -0.0007179600000000 ] - [ -0.0002768600000000, 0.0003326600000000, -0.0007179600000000 ] - [ -0.0000549800000000, 0.0000000000000000, 0.0027244600000000 ] - [ 0.0001770700000000, 0.0000000000000000, 0.0005527800000000 ] - [ -0.0003876800000000, 0.0000000000000000, -0.0014573700000000 ] - [ -0.0000342400000000, 0.0000000000000000, -0.0003817500000000 ] - [ -0.0123651600000000, 0.0000000000000000, -0.0078758700000000 ] - [ 0.0003666000000000, 0.0000000000000000, 0.0006329400000000 ] - [ -0.0000018600000000, 0.0000000000000000, 0.0020101200000000 ] - [ 0.0001814400000000, 0.0000000000000000, 0.0014943900000000 ] - [ -0.0000474700000000, -0.0013744200000000, -0.0013408200000000 ] - [ -0.0000474700000000, 0.0013744200000000, -0.0013408200000000 ] - [ -0.0005347200000000, 0.0000963600000000, -0.0005722700000000 ] - [ -0.0005347200000000, -0.0000963600000000, -0.0005722700000000 ] - [ -0.0002164700000000, -0.0002590200000000, 0.0014215500000000 ] - [ -0.0002164700000000, 0.0002590200000000, 0.0014215500000000 ] - [ 0.0000260700000000, 0.0002048900000000, 0.0013186300000000 ] - [ 0.0000260700000000, -0.0002048900000000, 0.0013186300000000 ] - [ -0.0007964300000000, 0.0000000000000000, -0.0013429800000000 ] - [ 0.0000909700000000, 0.0000000000000000, -0.0011704200000000 ] - [ 0.0006272500000000, 0.0000000000000000, 0.0001072500000000 ] - [ 0.0004050500000000, 0.0000000000000000, -0.0009698100000000 ] - [ -0.0982435000000000, 0.0000000000000000, -0.0955710700000000 ] - [ -0.0004910800000000, 0.0000000000000000, -0.0011560300000000 ] - [ -0.0001654200000000, 0.0000000000000000, -0.0001963900000000 ] - [ -0.0001795600000000, 0.0000000000000000, -0.0003876900000000 ] - [ -0.0004071600000000, -0.0007360200000000, 0.0003747500000000 ] - [ -0.0004071600000000, 0.0007360200000000, 0.0003747500000000 ] - [ 0.0003649300000000, 0.0001462700000000, 0.0010170100000000 ] - [ 0.0003649300000000, -0.0001462700000000, 0.0010170100000000 ] - [ 0.0004417500000000, -0.0003781300000000, -0.0005090000000000 ] - [ 0.0004417500000000, 0.0003781300000000, -0.0005090000000000 ] - [ 0.0002465500000000, 0.0000517200000000, -0.0005091100000000 ] - [ 0.0002465500000000, -0.0000517200000000, -0.0005091100000000 ] - [ 0.0003294400000000, 0.0000000000000000, 0.0000366000000000 ] - [ -0.0002583700000000, 0.0000000000000000, 0.0005873900000000 ] - [ -0.0003608000000000, 0.0000000000000000, 0.0011491800000000 ] - [ -0.0003056300000000, 0.0000000000000000, 0.0008127800000000 ] - [ 0.0265123300000000, -0.0195434000000000, 0.0145622200000000 ] - [ 0.0003210900000000, -0.0000453500000000, -0.0007127300000000 ] - [ 0.0002348800000000, -0.0004728100000000, 0.0002014900000000 ] - [ 0.0002027300000000, -0.0004571500000000, -0.0001018800000000 ] - [ -0.0003745500000000, -0.0016342700000000, 0.0009670200000000 ] - [ -0.0002580400000000, 0.0003888800000000, 0.0006469500000000 ] - [ -0.0004752700000000, 0.0001281300000000, 0.0008849300000000 ] - [ -0.0003071300000000, -0.0004473200000000, 0.0005766900000000 ] - [ -0.0001270600000000, -0.0000412400000000, -0.0007965600000000 ] - [ 0.0003445800000000, 0.0013730200000000, -0.0004268400000000 ] - [ -0.0002480000000000, 0.0005322400000000, -0.0000221100000000 ] - [ -0.0000614300000000, 0.0001364200000000, -0.0000551300000000 ] - [ 0.0005211600000000, 0.0003740800000000, -0.0007738300000000 ] - [ 0.0002022600000000, 0.0001893500000000, -0.0000013200000000 ] - [ 0.0003090400000000, 0.0000905400000000, 0.0009316600000000 ] - [ 0.0003025800000000, 0.0003252300000000, 0.0006134800000000 ] - [ -0.0002580400000000, -0.0003888800000000, 0.0006469500000000 ] - [ -0.0003745500000000, 0.0016342700000000, 0.0009670200000000 ] - [ -0.0003071300000000, 0.0004473200000000, 0.0005766900000000 ] - [ -0.0004752700000000, -0.0001281300000000, 0.0008849300000000 ] - [ 0.0265123300000000, 0.0195434000000000, 0.0145622200000000 ] - [ 0.0003210900000000, 0.0000453500000000, -0.0007127300000000 ] - [ 0.0002348800000000, 0.0004728100000000, 0.0002014900000000 ] - [ 0.0002027300000000, 0.0004571500000000, -0.0001018800000000 ] - [ 0.0005211600000000, -0.0003740800000000, -0.0007738300000000 ] - [ 0.0002022600000000, -0.0001893500000000, -0.0000013200000000 ] - [ 0.0003090400000000, -0.0000905400000000, 0.0009316600000000 ] - [ 0.0003025800000000, -0.0003252300000000, 0.0006134800000000 ] - [ 0.0003445800000000, -0.0013730200000000, -0.0004268400000000 ] - [ -0.0001270600000000, 0.0000412400000000, -0.0007965600000000 ] - [ -0.0000614300000000, -0.0001364200000000, -0.0000551300000000 ] - [ -0.0002480000000000, -0.0005322400000000, -0.0000221100000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0011391700000000, 0.0000000000000000, 0.0007949100000000 ] - [ -0.0002879400000000, 0.0000000000000000, -0.0002184900000000 ] - [ 0.0007842200000000, 0.0000000000000000, 0.0020924500000000 ] - [ -0.0000705000000000, 0.0000000000000000, 0.0000873200000000 ] - [ -0.0010719900000000, 0.0007056100000000, -0.0009947800000000 ] - [ -0.0010719900000000, -0.0007056100000000, -0.0009947800000000 ] - [ 0.0001315500000000, -0.0002518400000000, 0.0009555200000000 ] - [ 0.0001315500000000, 0.0002518400000000, 0.0009555200000000 ] - [ 0.0011888100000000, 0.0005114900000000, -0.0018257100000000 ] - [ 0.0011888100000000, -0.0005114900000000, -0.0018257100000000 ] - [ 0.0001577200000000, -0.0000324400000000, 0.0004804600000000 ] - [ 0.0001577200000000, 0.0000324400000000, 0.0004804600000000 ] - [ 0.0010390200000000, 0.0000000000000000, -0.0001880400000000 ] - [ 0.0001396500000000, 0.0000000000000000, -0.0002950200000000 ] - [ -0.0002551000000000, 0.0000000000000000, 0.0008822300000000 ] - [ -0.0001546100000000, 0.0000000000000000, 0.0006252400000000 ] - [ -0.0554541700000000, 0.0000000000000000, -0.0712417600000000 ] - [ -0.0001365000000000, 0.0000000000000000, -0.0013540400000000 ] - [ -0.0002184200000000, 0.0000000000000000, 0.0012218000000000 ] - [ -0.0000374700000000, 0.0000000000000000, 0.0005561000000000 ] - [ -0.0005418300000000, -0.0028824300000000, 0.0004599000000000 ] - [ -0.0005418300000000, 0.0028824300000000, 0.0004599000000000 ] - [ -0.0002170400000000, 0.0006056100000000, 0.0012012800000000 ] - [ -0.0002170400000000, -0.0006056100000000, 0.0012012800000000 ] - [ 0.0003441800000000, -0.0012445700000000, -0.0000690100000000 ] - [ 0.0003441800000000, 0.0012445700000000, -0.0000690100000000 ] - [ 0.0002427500000000, 0.0003346600000000, 0.0004451200000000 ] - [ 0.0002427500000000, -0.0003346600000000, 0.0004451200000000 ] - [ 0.0000905300000000, 0.0000000000000000, -0.0024527000000000 ] - [ -0.0001420000000000, 0.0000000000000000, -0.0002728200000000 ] - [ 0.0004300200000000, 0.0000000000000000, 0.0017556600000000 ] - [ 0.0000704100000000, 0.0000000000000000, 0.0006679000000000 ] - [ 0.0126577400000000, 0.0000000000000000, 0.0102519500000000 ] - [ 0.0002247700000000, 0.0000000000000000, 0.0016593700000000 ] - [ 0.0005950900000000, 0.0000000000000000, 0.0002730300000000 ] - [ 0.0004111600000000, 0.0000000000000000, 0.0007914600000000 ] - [ -0.0005442100000000, 0.0013875500000000, -0.0009367300000000 ] - [ -0.0005442100000000, -0.0013875500000000, -0.0009367300000000 ] - [ -0.0000549100000000, -0.0000967700000000, -0.0017151100000000 ] - [ -0.0000549100000000, 0.0000967700000000, -0.0017151100000000 ] - [ -0.0003763800000000, 0.0002607300000000, 0.0008641200000000 ] - [ -0.0003763800000000, -0.0002607300000000, 0.0008641200000000 ] - [ -0.0006179700000000, -0.0002056600000000, 0.0009677600000000 ] - [ -0.0006179700000000, 0.0002056600000000, 0.0009677600000000 ] - [ 0.0013834100000000, 0.0000000000000000, -0.0009360100000000 ] - [ 0.0005026400000000, 0.0000000000000000, -0.0011117200000000 ] - [ -0.0000389000000000, 0.0000000000000000, -0.0024046200000000 ] - [ 0.0001863700000000, 0.0000000000000000, -0.0013133700000000 ] - [ 0.0949000600000000, 0.0000000000000000, 0.0935256800000000 ] - [ -0.0000274100000000, 0.0000000000000000, -0.0001378100000000 ] - [ -0.0003558400000000, 0.0000000000000000, -0.0010922100000000 ] - [ -0.0003431000000000, 0.0000000000000000, -0.0009123600000000 ] - [ 0.0009400300000000, 0.0007400200000000, 0.0009354900000000 ] - [ 0.0009400300000000, -0.0007400200000000, 0.0009354900000000 ] - [ 0.0001568700000000, -0.0001470000000000, 0.0002835200000000 ] - [ 0.0001568700000000, 0.0001470000000000, 0.0002835200000000 ] - [ 0.0000775000000000, 0.0003822900000000, -0.0007888600000000 ] - [ 0.0000775000000000, -0.0003822900000000, -0.0007888600000000 ] - [ 0.0002769900000000, -0.0000520300000000, -0.0007898300000000 ] - [ 0.0002769900000000, 0.0000520300000000, -0.0007898300000000 ] - [ -0.0008576800000000, 0.0000000000000000, 0.0012664400000000 ] - [ -0.0002649200000000, 0.0000000000000000, 0.0007152500000000 ] - [ -0.0001638000000000, 0.0000000000000000, 0.0001498800000000 ] - [ -0.0002160200000000, 0.0000000000000000, 0.0004882700000000 ] - [ -0.0256083100000000, 0.0185889400000000, -0.0152021700000000 ] - [ 0.0001981800000000, -0.0006313200000000, 0.0000163700000000 ] - [ 0.0002851600000000, -0.0001998700000000, -0.0009023300000000 ] - [ 0.0003173600000000, -0.0002149700000000, -0.0005983600000000 ] - [ -0.0001411700000000, 0.0009809100000000, -0.0002753800000000 ] - [ -0.0002594200000000, -0.0010696200000000, 0.0000557200000000 ] - [ -0.0000420900000000, -0.0008055800000000, -0.0001862000000000 ] - [ -0.0002111100000000, -0.0002253700000000, 0.0001249600000000 ] - [ -0.0003924300000000, 0.0007169300000000, 0.0001005100000000 ] - [ -0.0008727900000000, -0.0007064700000000, -0.0002678700000000 ] - [ -0.0002701600000000, 0.0001410100000000, -0.0006781900000000 ] - [ -0.0004580000000000, 0.0005393300000000, -0.0006449500000000 ] - [ -0.0000035900000000, 0.0002995600000000, 0.0014859800000000 ] - [ 0.0003162400000000, 0.0004864600000000, 0.0007067700000000 ] - [ 0.0002087000000000, 0.0005855400000000, -0.0002332800000000 ] - [ 0.0002156000000000, 0.0003480800000000, 0.0000883000000000 ] - [ -0.0002594200000000, 0.0010696200000000, 0.0000557200000000 ] - [ -0.0001411700000000, -0.0009809100000000, -0.0002753800000000 ] - [ -0.0002111100000000, 0.0002253700000000, 0.0001249600000000 ] - [ -0.0000420900000000, 0.0008055800000000, -0.0001862000000000 ] - [ -0.0256083100000000, -0.0185889400000000, -0.0152021700000000 ] - [ 0.0001981800000000, 0.0006313200000000, 0.0000163700000000 ] - [ 0.0002851600000000, 0.0001998700000000, -0.0009023300000000 ] - [ 0.0003173600000000, 0.0002149700000000, -0.0005983600000000 ] - [ -0.0000035900000000, -0.0002995600000000, 0.0014859800000000 ] - [ 0.0003162400000000, -0.0004864600000000, 0.0007067700000000 ] - [ 0.0002087000000000, -0.0005855400000000, -0.0002332800000000 ] - [ 0.0002156000000000, -0.0003480800000000, 0.0000883000000000 ] - [ -0.0008727900000000, 0.0007064700000000, -0.0002678700000000 ] - [ -0.0003924300000000, -0.0007169300000000, 0.0001005100000000 ] - [ -0.0004580000000000, -0.0005393300000000, -0.0006449500000000 ] - [ -0.0002701600000000, -0.0001410100000000, -0.0006781900000000 ]- atom: 65 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0002197400000000, -0.0000668600000000, 0.0005712500000000 ] - [ 0.0000986200000000, 0.0001430700000000, -0.0000276600000000 ] - [ 0.0007219500000000, -0.0000629700000000, -0.0004813700000000 ] - [ 0.0001293600000000, 0.0000387800000000, -0.0002326000000000 ] - [ -0.0000062100000000, 0.0006402600000000, 0.0005754900000000 ] - [ 0.0017234200000000, 0.0004083000000000, 0.0001916100000000 ] - [ 0.0001608300000000, 0.0000078000000000, 0.0000918300000000 ] - [ 0.0001258000000000, -0.0000062200000000, 0.0001626400000000 ] - [ 0.0000554600000000, -0.0004220800000000, -0.0002962200000000 ] - [ 0.0011444700000000, -0.0002271600000000, -0.0007623100000000 ] - [ 0.0000520500000000, -0.0000952500000000, -0.0002271800000000 ] - [ 0.0000871200000000, 0.0000878600000000, -0.0001452700000000 ] - [ -0.0015392600000000, -0.0000986900000000, -0.0008658600000000 ] - [ -0.0004493300000000, 0.0000532300000000, 0.0000232700000000 ] - [ -0.0003611100000000, 0.0001480700000000, 0.0004654400000000 ] - [ -0.0002700200000000, -0.0001349200000000, 0.0004348900000000 ] - [ 0.0451356600000000, -0.0081953600000000, 0.0060128600000000 ] - [ 0.0012988300000000, 0.0001000200000000, -0.0005033900000000 ] - [ 0.0004955700000000, 0.0000102600000000, -0.0003532900000000 ] - [ 0.0001521600000000, -0.0000174400000000, -0.0000649800000000 ] - [ 0.0006464800000000, 0.0005355300000000, -0.0004259000000000 ] - [ 0.0012849800000000, -0.0004866200000000, -0.0006725000000000 ] - [ 0.0003567700000000, -0.0001651600000000, 0.0003871900000000 ] - [ 0.0005585900000000, -0.0001030600000000, 0.0010404100000000 ] - [ -0.0002956900000000, 0.0000207900000000, -0.0001005900000000 ] - [ -0.0004868900000000, -0.0003314800000000, 0.0007920600000000 ] - [ -0.0004750500000000, -0.0003705800000000, -0.0000632800000000 ] - [ -0.0018809300000000, 0.0002438600000000, -0.0005971500000000 ] - [ -0.0031096300000000, 0.0000000600000000, 0.0005461300000000 ] - [ -0.0014149200000000, -0.0000031400000000, -0.0004159500000000 ] - [ -0.0003319700000000, -0.0000130000000000, 0.0000298600000000 ] - [ -0.0001211900000000, 0.0000161100000000, 0.0002039100000000 ] - [ -0.0000393000000000, 0.0144046100000000, -0.0196276500000000 ] - [ -0.0003577900000000, -0.0003707000000000, 0.0013467500000000 ] - [ 0.0001003100000000, -0.0000269200000000, 0.0016706300000000 ] - [ 0.0002576800000000, 0.0000085600000000, 0.0011434300000000 ] - [ -0.0004348500000000, -0.0003620100000000, -0.0007966300000000 ] - [ -0.0006788700000000, 0.0002692400000000, -0.0003128900000000 ] - [ -0.0003622200000000, 0.0000231300000000, -0.0011632800000000 ] - [ -0.0002279300000000, 0.0000255100000000, -0.0014101400000000 ] - [ -0.0002104900000000, 0.0000215700000000, 0.0011820300000000 ] - [ -0.0003522600000000, 0.0000126000000000, 0.0009279300000000 ] - [ -0.0001533800000000, 0.0001611600000000, 0.0011844700000000 ] - [ 0.0005171300000000, -0.0002471100000000, 0.0020545200000000 ] - [ 0.0015346000000000, -0.0002126500000000, -0.0009687500000000 ] - [ 0.0010655300000000, 0.0005183300000000, -0.0009139400000000 ] - [ 0.0004171000000000, 0.0000064600000000, -0.0008705600000000 ] - [ 0.0003364200000000, -0.0000078900000000, -0.0011152600000000 ] - [ 0.0143328800000000, -0.0222141500000000, 0.0252176600000000 ] - [ -0.0007930100000000, 0.0001614800000000, -0.0005892300000000 ] - [ -0.0004629000000000, -0.0000141200000000, -0.0006742300000000 ] - [ -0.0003458100000000, 0.0000127200000000, -0.0007066300000000 ] - [ -0.0001303300000000, -0.0000230600000000, 0.0006535700000000 ] - [ -0.0006381700000000, 0.0000975500000000, 0.0005340100000000 ] - [ 0.0000222400000000, 0.0001356300000000, 0.0006016000000000 ] - [ -0.0001731800000000, -0.0000697500000000, 0.0004346700000000 ] - [ 0.0004220100000000, -0.0000443000000000, -0.0006597800000000 ] - [ 0.0006691100000000, 0.0000934500000000, -0.0008485700000000 ] - [ 0.0005495100000000, 0.0000578800000000, -0.0007835100000000 ] - [ 0.0015611900000000, -0.0000764100000000, -0.0012539300000000 ] - [ 0.0017243200000000, 0.0003560200000000, 0.0003862200000000 ] - [ 0.0003203900000000, -0.0002095400000000, 0.0007078400000000 ] - [ -0.0000602800000000, 0.0000137400000000, 0.0006008800000000 ] - [ -0.0001844600000000, -0.0000143600000000, 0.0006062300000000 ] - [ -0.0554482300000000, 0.0151374800000000, -0.0104921600000000 ] - [ -0.0000038400000000, -0.0004304200000000, -0.0002549600000000 ] - [ 0.0001419300000000, -0.0004382800000000, -0.0003526900000000 ] - [ 0.0002092700000000, -0.0003228100000000, -0.0003857200000000 ] - [ -0.0004464800000000, -0.0004456400000000, 0.0005794600000000 ] - [ -0.0004467000000000, -0.0001464700000000, 0.0005253000000000 ] - [ -0.0005754200000000, -0.0002436000000000, 0.0001669900000000 ] - [ -0.0005741600000000, -0.0002796100000000, -0.0002150600000000 ] - [ -0.0001768700000000, 0.0003064600000000, -0.0003833700000000 ] - [ 0.0001439300000000, 0.0006396900000000, -0.0009017300000000 ] - [ -0.0001764800000000, 0.0004685000000000, -0.0003321000000000 ] - [ 0.0001425800000000, 0.0001615300000000, -0.0003149200000000 ] - [ 0.0008678900000000, 0.0004454200000000, 0.0001363200000000 ] - [ 0.0022296600000000, 0.0003009100000000, 0.0010847700000000 ] - [ 0.0003402500000000, 0.0003103900000000, 0.0003546700000000 ] - [ 0.0003154600000000, 0.0003277900000000, 0.0003069700000000 ] - [ -0.0003616600000000, 0.0001436400000000, 0.0004961800000000 ] - [ -0.0005426200000000, 0.0004126500000000, 0.0005971100000000 ] - [ -0.0003754800000000, 0.0004160000000000, 0.0001829800000000 ] - [ -0.0005470900000000, 0.0004958900000000, -0.0004896900000000 ] - [ -0.0092942500000000, 0.0002414900000000, -0.0005019400000000 ] - [ -0.0005744300000000, 0.0002873700000000, -0.0001821500000000 ] - [ 0.0001481000000000, 0.0004337100000000, -0.0003479500000000 ] - [ 0.0002102800000000, 0.0003267800000000, -0.0003817200000000 ] - [ 0.0015180700000000, -0.0003834700000000, 0.0004374200000000 ] - [ 0.0005186100000000, -0.0003273700000000, 0.0004709500000000 ] - [ 0.0003385800000000, -0.0003112300000000, 0.0003521900000000 ] - [ 0.0003161200000000, -0.0003276600000000, 0.0003048100000000 ] - [ 0.0000133400000000, -0.0003730400000000, -0.0004035500000000 ] - [ 0.0000732800000000, -0.0004164200000000, -0.0013120700000000 ] - [ 0.0000716200000000, -0.0000697900000000, -0.0003544400000000 ] - [ 0.0000139000000000, -0.0004805600000000, -0.0002406900000000 ]- atom: 65 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0004529600000000, 0.0000642500000000, -0.0009348900000000 ] - [ -0.0003320200000000, -0.0001393200000000, -0.0003181200000000 ] - [ -0.0009559500000000, 0.0000444500000000, 0.0001365000000000 ] - [ -0.0003639000000000, -0.0000319900000000, -0.0001161800000000 ] - [ 0.0002226400000000, -0.0006252900000000, -0.0002232400000000 ] - [ -0.0015940200000000, -0.0005008200000000, 0.0001728300000000 ] - [ 0.0000742700000000, -0.0000061500000000, 0.0002530300000000 ] - [ 0.0001091100000000, 0.0000053900000000, 0.0001821200000000 ] - [ 0.0002006800000000, 0.0004427200000000, -0.0000521200000000 ] - [ -0.0008419700000000, 0.0001570000000000, 0.0003887200000000 ] - [ 0.0001837100000000, 0.0000963400000000, -0.0001216800000000 ] - [ 0.0001488100000000, -0.0000886800000000, -0.0002044400000000 ] - [ 0.0012990700000000, 0.0000956500000000, 0.0012098300000000 ] - [ 0.0002117300000000, -0.0000472200000000, 0.0003279900000000 ] - [ 0.0001259800000000, -0.0001516100000000, -0.0001206600000000 ] - [ 0.0000350400000000, 0.0001395800000000, -0.0000919200000000 ] - [ -0.0449084300000000, 0.0078672100000000, -0.0060293100000000 ] - [ -0.0012631300000000, -0.0000779600000000, 0.0002225800000000 ] - [ -0.0004610000000000, -0.0000118100000000, 0.0000677600000000 ] - [ -0.0001172200000000, 0.0000192300000000, -0.0002180400000000 ] - [ -0.0006892400000000, -0.0005279000000000, 0.0006962400000000 ] - [ -0.0013276600000000, 0.0004776000000000, 0.0009529200000000 ] - [ -0.0003912000000000, 0.0001688000000000, -0.0001029500000000 ] - [ -0.0005936900000000, 0.0001008200000000, -0.0007702100000000 ] - [ 0.0002632900000000, -0.0000138200000000, -0.0001847800000000 ] - [ 0.0004520700000000, 0.0003204000000000, -0.0010614600000000 ] - [ 0.0004427000000000, 0.0003724900000000, -0.0002103200000000 ] - [ 0.0018488100000000, -0.0002464800000000, 0.0003010100000000 ] - [ 0.0031362700000000, -0.0000174200000000, -0.0002556300000000 ] - [ 0.0014545900000000, 0.0000378000000000, 0.0006945000000000 ] - [ 0.0003685900000000, 0.0000115600000000, 0.0002457700000000 ] - [ 0.0001567900000000, -0.0000139900000000, 0.0000747900000000 ] - [ 0.0004651400000000, -0.0143984600000000, 0.0218750800000000 ] - [ 0.0009461100000000, 0.0003619500000000, 0.0009387300000000 ] - [ 0.0004901200000000, 0.0000275000000000, 0.0006183700000000 ] - [ 0.0003331700000000, -0.0000088900000000, 0.0011446300000000 ] - [ -0.0001543500000000, 0.0003599500000000, -0.0014871300000000 ] - [ 0.0000929700000000, -0.0002648400000000, -0.0019792200000000 ] - [ -0.0002277000000000, -0.0000235900000000, -0.0011241000000000 ] - [ -0.0003650400000000, -0.0000246700000000, -0.0008718500000000 ] - [ -0.0003796700000000, -0.0000232200000000, 0.0011061100000000 ] - [ -0.0002411100000000, -0.0000099000000000, 0.0013554500000000 ] - [ -0.0004398500000000, -0.0001617600000000, 0.0010959600000000 ] - [ -0.0011017400000000, 0.0002449900000000, 0.0002406100000000 ] - [ -0.0009408100000000, 0.0002184100000000, -0.0013186400000000 ] - [ -0.0004760300000000, -0.0005316500000000, -0.0013689700000000 ] - [ 0.0001743900000000, -0.0000055600000000, -0.0014134300000000 ] - [ 0.0002555300000000, 0.0000076700000000, -0.0011702300000000 ] - [ -0.0149316400000000, 0.0225136300000000, -0.0269017400000000 ] - [ 0.0002741300000000, -0.0001672800000000, -0.0007120400000000 ] - [ -0.0000563100000000, 0.0000145600000000, -0.0006238100000000 ] - [ -0.0001753100000000, -0.0000137300000000, -0.0005921800000000 ] - [ 0.0006571200000000, 0.0000192300000000, 0.0006524000000000 ] - [ 0.0011590300000000, -0.0000903100000000, 0.0007675900000000 ] - [ 0.0004985900000000, -0.0001351300000000, 0.0006980100000000 ] - [ 0.0006968000000000, 0.0000711500000000, 0.0008681800000000 ] - [ 0.0000981600000000, 0.0000427300000000, -0.0006379100000000 ] - [ -0.0001457700000000, -0.0000915700000000, -0.0004523200000000 ] - [ -0.0000265100000000, -0.0000584900000000, -0.0005183100000000 ] - [ -0.0010462800000000, 0.0000776500000000, -0.0000367500000000 ] - [ -0.0022280100000000, -0.0003442900000000, 0.0009109900000000 ] - [ -0.0008445400000000, 0.0002022900000000, 0.0005937600000000 ] - [ -0.0004639600000000, -0.0000124300000000, 0.0007009900000000 ] - [ -0.0003366900000000, 0.0000144100000000, 0.0006930300000000 ] - [ 0.0560222200000000, -0.0153041400000000, 0.0099682100000000 ] - [ 0.0005238200000000, -0.0002576300000000, -0.0004434300000000 ] - [ 0.0003776500000000, -0.0002357200000000, -0.0003459700000000 ] - [ 0.0003095100000000, -0.0003515500000000, -0.0003162500000000 ] - [ -0.0000700000000000, -0.0002301300000000, 0.0001206600000000 ] - [ -0.0000702200000000, -0.0005264400000000, 0.0001731300000000 ] - [ 0.0000565500000000, -0.0004313300000000, 0.0005267600000000 ] - [ 0.0000578100000000, -0.0003937400000000, 0.0009211100000000 ] - [ -0.0003422000000000, 0.0003618900000000, -0.0003152300000000 ] - [ -0.0006621100000000, 0.0000449100000000, 0.0001999500000000 ] - [ -0.0003418100000000, 0.0002029900000000, -0.0003681700000000 ] - [ -0.0006634900000000, 0.0005199100000000, -0.0003785200000000 ] - [ -0.0003475300000000, 0.0002396300000000, 0.0005594900000000 ] - [ -0.0017110800000000, 0.0003527300000000, -0.0003830800000000 ] - [ 0.0001779400000000, 0.0003628800000000, 0.0003505400000000 ] - [ 0.0002031600000000, 0.0003464100000000, 0.0003962900000000 ] - [ -0.0001547000000000, 0.0005251500000000, 0.0002096400000000 ] - [ 0.0000260900000000, 0.0002652400000000, 0.0001055100000000 ] - [ -0.0001431300000000, 0.0002545200000000, 0.0005182300000000 ] - [ 0.0000275600000000, 0.0001794300000000, 0.0011986200000000 ] - [ 0.0098100100000000, 0.0000886700000000, -0.0001963300000000 ] - [ 0.0010932600000000, 0.0003754200000000, -0.0005208600000000 ] - [ 0.0003713400000000, 0.0002393300000000, -0.0003491600000000 ] - [ 0.0003085100000000, 0.0003470300000000, -0.0003167400000000 ] - [ -0.0009977100000000, -0.0002786600000000, 0.0002600500000000 ] - [ -0.0000007000000000, -0.0003622200000000, 0.0002239700000000 ] - [ 0.0001798900000000, -0.0003609600000000, 0.0003485000000000 ] - [ 0.0002022400000000, -0.0003453400000000, 0.0003962700000000 ] - [ -0.0005333500000000, -0.0003044800000000, -0.0002947000000000 ] - [ -0.0005883900000000, -0.0002550300000000, 0.0005949600000000 ] - [ -0.0005900300000000, -0.0006031700000000, -0.0003490400000000 ] - [ -0.0005328100000000, -0.0001967800000000, -0.0004562900000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0003830700000000, 0.0006433000000000, 0.0015622800000000 ] - [ -0.0002059200000000, -0.0006005700000000, -0.0003793000000000 ] - [ 0.0001888500000000, 0.0032848400000000, 0.0006359500000000 ] - [ -0.0000619000000000, -0.0010630700000000, 0.0002032800000000 ] - [ 0.0025836000000000, -0.0021562000000000, -0.0005665200000000 ] - [ -0.0019664100000000, 0.0002200700000000, -0.0002016900000000 ] - [ 0.0001886600000000, -0.0001790400000000, 0.0004373900000000 ] - [ 0.0001530700000000, 0.0001768400000000, 0.0003186100000000 ] - [ -0.0023647000000000, -0.0025039100000000, 0.0003306100000000 ] - [ 0.0017830300000000, 0.0005068700000000, -0.0018332000000000 ] - [ 0.0000705800000000, -0.0001755600000000, -0.0000457000000000 ] - [ 0.0000834000000000, 0.0001836300000000, 0.0001157400000000 ] - [ 0.0010746900000000, 0.0008139700000000, 0.0009481200000000 ] - [ 0.0000345600000000, -0.0008230800000000, -0.0002573700000000 ] - [ -0.0001655400000000, 0.0006274400000000, 0.0003212900000000 ] - [ -0.0001407500000000, -0.0005830500000000, 0.0005235400000000 ] - [ -0.0095484100000000, 0.1194980800000000, -0.0559111600000000 ] - [ -0.0000863700000000, -0.0042922200000000, -0.0009575500000000 ] - [ 0.0002979100000000, 0.0002611900000000, 0.0001829800000000 ] - [ 0.0000137300000000, -0.0002606100000000, 0.0001375200000000 ] - [ 0.0007411100000000, -0.0012824900000000, 0.0016598400000000 ] - [ -0.0007293300000000, 0.0009970400000000, -0.0016960100000000 ] - [ 0.0000217200000000, -0.0006774000000000, -0.0005160600000000 ] - [ 0.0000510500000000, -0.0002087200000000, 0.0019826000000000 ] - [ -0.0001972700000000, -0.0008058600000000, 0.0005078000000000 ] - [ 0.0001031300000000, 0.0010565600000000, -0.0012878500000000 ] - [ -0.0002414400000000, -0.0003597300000000, -0.0010679800000000 ] - [ 0.0000902900000000, 0.0005090300000000, 0.0022308200000000 ] - [ -0.0001452800000000, 0.0030166300000000, 0.0001889000000000 ] - [ -0.0002063400000000, -0.0039085500000000, 0.0003975700000000 ] - [ -0.0000891600000000, 0.0002433200000000, 0.0006336700000000 ] - [ -0.0000036700000000, -0.0002482100000000, 0.0002315700000000 ] - [ 0.0119454100000000, 0.0063551400000000, -0.0230972600000000 ] - [ 0.0002430300000000, 0.0011408800000000, 0.0014762600000000 ] - [ 0.0002451600000000, -0.0000697800000000, 0.0012931100000000 ] - [ 0.0003314500000000, 0.0000852900000000, 0.0009579300000000 ] - [ -0.0005195200000000, 0.0005148500000000, -0.0015900800000000 ] - [ -0.0003578900000000, -0.0003743400000000, -0.0001853000000000 ] - [ -0.0004634500000000, 0.0001259000000000, -0.0009990700000000 ] - [ -0.0000023800000000, 0.0000226200000000, -0.0017332900000000 ] - [ -0.0003485600000000, 0.0002199500000000, 0.0009036400000000 ] - [ -0.0000652100000000, -0.0002585200000000, 0.0014060500000000 ] - [ 0.0000308400000000, 0.0001835800000000, 0.0018210600000000 ] - [ -0.0011203600000000, 0.0000267600000000, -0.0001958600000000 ] - [ 0.0002367000000000, -0.0009183100000000, -0.0010342300000000 ] - [ 0.0003636300000000, 0.0013528800000000, -0.0013479400000000 ] - [ 0.0002568900000000, -0.0000790600000000, -0.0014374900000000 ] - [ 0.0002785300000000, 0.0000803300000000, -0.0011088000000000 ] - [ -0.0188824200000000, 0.0061694500000000, -0.0197580700000000 ] - [ -0.0001012500000000, 0.0009227100000000, -0.0003604100000000 ] - [ -0.0004349200000000, -0.0000926500000000, -0.0007871400000000 ] - [ -0.0003166100000000, 0.0000896800000000, -0.0007714300000000 ] - [ -0.0001405800000000, 0.0006269200000000, -0.0000795700000000 ] - [ 0.0008896800000000, -0.0002221200000000, 0.0019533500000000 ] - [ 0.0003682400000000, 0.0001406200000000, 0.0007619300000000 ] - [ -0.0001056900000000, -0.0000784200000000, 0.0001851500000000 ] - [ 0.0004374000000000, 0.0001871500000000, -0.0008464600000000 ] - [ 0.0000453100000000, -0.0002235500000000, -0.0004505600000000 ] - [ 0.0000619700000000, 0.0000881600000000, -0.0002691400000000 ] - [ 0.0009609600000000, -0.0001461900000000, -0.0016854700000000 ] - [ 0.0001183500000000, -0.0008180400000000, 0.0006909200000000 ] - [ -0.0001220000000000, 0.0008982600000000, 0.0005038500000000 ] - [ -0.0000228900000000, -0.0000788700000000, 0.0004027800000000 ] - [ -0.0002455700000000, 0.0000818100000000, 0.0006383000000000 ] - [ 0.0159988700000000, -0.1922062800000000, 0.0990665200000000 ] - [ 0.0001731800000000, 0.0018178200000000, -0.0007493200000000 ] - [ 0.0001586600000000, -0.0005421300000000, -0.0005864200000000 ] - [ 0.0002735800000000, -0.0001356700000000, -0.0004404900000000 ] - [ -0.0004493500000000, -0.0001978900000000, -0.0000888300000000 ] - [ -0.0001522300000000, -0.0001973400000000, 0.0007322000000000 ] - [ -0.0003147400000000, -0.0001788400000000, 0.0009741000000000 ] - [ -0.0003536300000000, -0.0001729500000000, -0.0004264800000000 ] - [ -0.0001262900000000, 0.0008174100000000, -0.0006338400000000 ] - [ -0.0004381700000000, -0.0005470000000000, 0.0003361400000000 ] - [ -0.0002867100000000, 0.0008182400000000, -0.0001044300000000 ] - [ 0.0000355800000000, -0.0005442500000000, -0.0010104300000000 ] - [ 0.0001555500000000, -0.0008649700000000, 0.0008143900000000 ] - [ 0.0002855700000000, 0.0029807500000000, 0.0001514000000000 ] - [ 0.0002849300000000, 0.0003322800000000, 0.0001938000000000 ] - [ 0.0002681100000000, 0.0004089900000000, 0.0002410800000000 ] - [ -0.0004499300000000, 0.0010971900000000, -0.0001262200000000 ] - [ -0.0001858700000000, -0.0006119800000000, 0.0007741800000000 ] - [ -0.0001784900000000, 0.0007776400000000, 0.0006096100000000 ] - [ -0.0001006600000000, 0.0001520300000000, -0.0009590500000000 ] - [ 0.0001760700000000, 0.0577070400000000, -0.0026779600000000 ] - [ 0.0003027600000000, 0.0032040300000000, 0.0004834000000000 ] - [ 0.0001623100000000, 0.0003071500000000, -0.0006178200000000 ] - [ 0.0002692000000000, 0.0003709500000000, -0.0003992500000000 ] - [ 0.0002064000000000, -0.0026048000000000, 0.0002335100000000 ] - [ 0.0002765700000000, 0.0016227800000000, 0.0007945600000000 ] - [ 0.0002839000000000, -0.0005615300000000, 0.0001533700000000 ] - [ 0.0002676300000000, -0.0001755400000000, 0.0002834300000000 ] - [ -0.0001176300000000, 0.0000565100000000, -0.0008375200000000 ] - [ -0.0005255200000000, -0.0004222300000000, 0.0009245900000000 ] - [ -0.0001824300000000, -0.0004280000000000, -0.0001632700000000 ] - [ -0.0002253100000000, 0.0000569100000000, -0.0010314000000000 ]- atom: 65 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0001500200000000, -0.0006451600000000, -0.0019154400000000 ] - [ -0.0000288500000000, 0.0006033200000000, 0.0000365700000000 ] - [ -0.0003961300000000, -0.0032730600000000, -0.0009176800000000 ] - [ -0.0001752600000000, 0.0010683500000000, -0.0005586900000000 ] - [ -0.0023318900000000, 0.0021613400000000, 0.0009117200000000 ] - [ 0.0021987700000000, -0.0002468800000000, 0.0005491800000000 ] - [ 0.0000460300000000, 0.0001819800000000, -0.0000893900000000 ] - [ 0.0000817000000000, -0.0001779000000000, 0.0000296500000000 ] - [ 0.0025842700000000, 0.0025090800000000, -0.0006682700000000 ] - [ -0.0015426700000000, -0.0005354300000000, 0.0014854400000000 ] - [ 0.0001652900000000, 0.0001796200000000, -0.0002993700000000 ] - [ 0.0001525900000000, -0.0001860700000000, -0.0004618700000000 ] - [ -0.0013164300000000, -0.0008163200000000, -0.0006044400000000 ] - [ -0.0002708100000000, 0.0008270500000000, 0.0006096300000000 ] - [ -0.0000706000000000, -0.0006282700000000, 0.0000267400000000 ] - [ -0.0000942700000000, 0.0005861000000000, -0.0001805900000000 ] - [ 0.0085908200000000, -0.1125303000000000, 0.0497304900000000 ] - [ 0.0001232600000000, 0.0043139200000000, 0.0006952600000000 ] - [ -0.0002701800000000, -0.0002616800000000, -0.0004562300000000 ] - [ 0.0000207800000000, 0.0002624100000000, -0.0004194700000000 ] - [ -0.0007760600000000, 0.0012919100000000, -0.0013790800000000 ] - [ 0.0006978600000000, -0.0010049100000000, 0.0019861200000000 ] - [ -0.0000600700000000, 0.0006901300000000, 0.0007956700000000 ] - [ -0.0000850400000000, 0.0001915100000000, -0.0017064500000000 ] - [ 0.0001635800000000, 0.0008127300000000, -0.0007861300000000 ] - [ -0.0001381000000000, -0.0010620400000000, 0.0010173100000000 ] - [ 0.0002106000000000, 0.0003744800000000, 0.0007805800000000 ] - [ -0.0001208400000000, -0.0005199400000000, -0.0025266300000000 ] - [ 0.0001932200000000, -0.0030282600000000, 0.0000732100000000 ] - [ 0.0002426200000000, 0.0039242400000000, -0.0001229000000000 ] - [ 0.0001244200000000, -0.0002437600000000, -0.0003518800000000 ] - [ 0.0000385800000000, 0.0002502300000000, 0.0000513100000000 ] - [ -0.0113263300000000, -0.0065009100000000, 0.0252806700000000 ] - [ 0.0003515400000000, -0.0011439700000000, 0.0008032500000000 ] - [ 0.0003495900000000, 0.0000713900000000, 0.0009820500000000 ] - [ 0.0002597500000000, -0.0000849800000000, 0.0013299000000000 ] - [ -0.0000713800000000, -0.0005179800000000, -0.0006957400000000 ] - [ -0.0002328300000000, 0.0003781200000000, -0.0021059500000000 ] - [ -0.0001263400000000, -0.0001271500000000, -0.0012877600000000 ] - [ -0.0005894000000000, -0.0000184800000000, -0.0005519400000000 ] - [ -0.0002432200000000, -0.0002208300000000, 0.0013807100000000 ] - [ -0.0005284800000000, 0.0002609400000000, 0.0008756500000000 ] - [ -0.0006221800000000, -0.0001883000000000, 0.0004674900000000 ] - [ 0.0005359900000000, -0.0000229000000000, 0.0024911700000000 ] - [ 0.0003555900000000, 0.0009226000000000, -0.0012477200000000 ] - [ 0.0002297300000000, -0.0013566100000000, -0.0009323200000000 ] - [ 0.0003343600000000, 0.0000803100000000, -0.0008476000000000 ] - [ 0.0003133100000000, -0.0000799000000000, -0.0011775300000000 ] - [ 0.0183007900000000, -0.0063199100000000, 0.0183716600000000 ] - [ -0.0004265600000000, -0.0009258700000000, -0.0009452700000000 ] - [ -0.0000864900000000, 0.0000934200000000, -0.0005151500000000 ] - [ -0.0002085300000000, -0.0000900200000000, -0.0005296400000000 ] - [ 0.0006662400000000, -0.0006300100000000, 0.0013810200000000 ] - [ -0.0003680300000000, 0.0002261500000000, -0.0006609700000000 ] - [ 0.0001586000000000, -0.0001439000000000, 0.0005397100000000 ] - [ 0.0006307200000000, 0.0000838300000000, 0.0011175400000000 ] - [ 0.0000877200000000, -0.0001881800000000, -0.0004552600000000 ] - [ 0.0004805300000000, 0.0002253100000000, -0.0008523700000000 ] - [ 0.0004595700000000, -0.0000905500000000, -0.0010286600000000 ] - [ -0.0004432400000000, 0.0001492900000000, 0.0003936900000000 ] - [ -0.0006585400000000, 0.0008197100000000, 0.0006163600000000 ] - [ -0.0004052100000000, -0.0009003700000000, 0.0007999900000000 ] - [ -0.0005038100000000, 0.0000805000000000, 0.0008986800000000 ] - [ -0.0002782700000000, -0.0000810500000000, 0.0006612000000000 ] - [ -0.0144697700000000, 0.1832851800000000, -0.0936493600000000 ] - [ 0.0003460200000000, -0.0024963600000000, 0.0000474700000000 ] - [ 0.0003612600000000, -0.0001286900000000, -0.0001173400000000 ] - [ 0.0002450700000000, -0.0005372400000000, -0.0002633600000000 ] - [ -0.0000691000000000, -0.0004791400000000, 0.0007871200000000 ] - [ -0.0003670100000000, -0.0004759900000000, -0.0000361200000000 ] - [ -0.0002003600000000, -0.0005021400000000, -0.0002756400000000 ] - [ -0.0001651900000000, -0.0004936100000000, 0.0011328200000000 ] - [ -0.0003920500000000, -0.0001494100000000, -0.0000705100000000 ] - [ -0.0000798300000000, 0.0012291500000000, -0.0010395500000000 ] - [ -0.0002314400000000, -0.0001491000000000, -0.0005946200000000 ] - [ -0.0005589700000000, 0.0012309400000000, 0.0003164600000000 ] - [ 0.0003616200000000, 0.0015371500000000, -0.0001092200000000 ] - [ 0.0002338100000000, -0.0023186600000000, 0.0005507300000000 ] - [ 0.0002330200000000, 0.0003402500000000, 0.0005102600000000 ] - [ 0.0002499700000000, 0.0002655100000000, 0.0004619000000000 ] - [ -0.0000683200000000, -0.0004269200000000, 0.0008296700000000 ] - [ -0.0003330400000000, 0.0012906500000000, -0.0000732200000000 ] - [ -0.0003399800000000, -0.0001108400000000, 0.0000977500000000 ] - [ -0.0004167400000000, 0.0005377400000000, 0.0016600700000000 ] - [ 0.0003296000000000, -0.0554553000000000, 0.0018931400000000 ] - [ 0.0002147900000000, -0.0025691100000000, -0.0011923400000000 ] - [ 0.0003573100000000, 0.0003628300000000, -0.0000848100000000 ] - [ 0.0002494200000000, 0.0003029400000000, -0.0003009700000000 ] - [ 0.0003109700000000, 0.0019505300000000, 0.0004705000000000 ] - [ 0.0002416400000000, -0.0022988400000000, -0.0000957400000000 ] - [ 0.0002343300000000, -0.0001097000000000, 0.0005458900000000 ] - [ 0.0002501700000000, -0.0004960200000000, 0.0004176600000000 ] - [ -0.0004011500000000, -0.0007321300000000, 0.0001340000000000 ] - [ 0.0000082900000000, -0.0002478200000000, -0.0016376300000000 ] - [ -0.0003434300000000, -0.0002550100000000, -0.0005386000000000 ] - [ -0.0002933500000000, -0.0007289800000000, 0.0003323700000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0001286000000000, -0.0000988900000000, -0.0029137600000000 ] - [ -0.0000641900000000, 0.0000186100000000, -0.0005171800000000 ] - [ -0.0012295900000000, -0.0011141200000000, -0.0010348900000000 ] - [ -0.0001918400000000, 0.0003681400000000, 0.0000002100000000 ] - [ -0.0001395600000000, 0.0006023500000000, 0.0014947000000000 ] - [ 0.0023715900000000, 0.0008360000000000, 0.0020048800000000 ] - [ 0.0000946400000000, 0.0000608300000000, -0.0005483900000000 ] - [ 0.0001009500000000, -0.0000615800000000, -0.0006176800000000 ] - [ 0.0007600800000000, 0.0013006200000000, 0.0010179200000000 ] - [ -0.0018298300000000, 0.0006504600000000, 0.0030914700000000 ] - [ 0.0000537600000000, -0.0001791800000000, -0.0010113400000000 ] - [ 0.0000297800000000, 0.0001510000000000, -0.0010515300000000 ] - [ -0.0013168800000000, -0.0001601200000000, -0.0008048800000000 ] - [ -0.0001709100000000, 0.0000981100000000, 0.0002614800000000 ] - [ 0.0000676200000000, -0.0002440600000000, -0.0002240700000000 ] - [ -0.0000663900000000, 0.0001886300000000, 0.0000098500000000 ] - [ 0.0065158900000000, -0.0506990500000000, 0.0807918100000000 ] - [ -0.0002178300000000, 0.0009714500000000, 0.0010998000000000 ] - [ 0.0007223900000000, -0.0000545200000000, -0.0024318900000000 ] - [ 0.0000414500000000, 0.0000537100000000, -0.0008812900000000 ] - [ -0.0005768800000000, 0.0012277200000000, -0.0007754700000000 ] - [ -0.0012014000000000, -0.0012284400000000, -0.0006492300000000 ] - [ 0.0006316600000000, -0.0010222600000000, -0.0001159300000000 ] - [ 0.0004229800000000, 0.0021426100000000, -0.0015790600000000 ] - [ 0.0001060500000000, 0.0008896900000000, -0.0009268200000000 ] - [ 0.0001123000000000, -0.0007982700000000, -0.0007757400000000 ] - [ -0.0005875600000000, -0.0013042500000000, 0.0007344500000000 ] - [ -0.0008987000000000, 0.0009253400000000, -0.0005493600000000 ] - [ -0.0007238300000000, -0.0005378200000000, 0.0024645800000000 ] - [ 0.0002805300000000, 0.0005758400000000, 0.0010210800000000 ] - [ 0.0001025500000000, -0.0000347700000000, -0.0011767400000000 ] - [ 0.0000085800000000, 0.0000428900000000, -0.0005502300000000 ] - [ -0.0178211200000000, -0.0265484100000000, 0.0307653900000000 ] - [ 0.0006309900000000, -0.0001371800000000, 0.0007348000000000 ] - [ -0.0003714900000000, -0.0000329800000000, 0.0030341900000000 ] - [ 0.0001801800000000, -0.0000200300000000, 0.0014398700000000 ] - [ -0.0000975900000000, -0.0005146100000000, -0.0011120900000000 ] - [ 0.0001521300000000, 0.0004797700000000, -0.0015621000000000 ] - [ -0.0005192000000000, 0.0001616700000000, -0.0007563900000000 ] - [ -0.0007926700000000, -0.0003631700000000, -0.0002668300000000 ] - [ -0.0002447800000000, -0.0002343500000000, 0.0016253500000000 ] - [ -0.0002829800000000, 0.0002294200000000, 0.0015891100000000 ] - [ -0.0001212600000000, 0.0005313500000000, 0.0004683400000000 ] - [ 0.0006029100000000, -0.0005897300000000, 0.0012627100000000 ] - [ 0.0001207000000000, 0.0002296400000000, -0.0019499600000000 ] - [ 0.0000531700000000, -0.0003148400000000, -0.0014988000000000 ] - [ 0.0004582300000000, 0.0000099700000000, -0.0004711100000000 ] - [ 0.0004051600000000, -0.0000125200000000, -0.0008477300000000 ] - [ 0.0229997800000000, -0.0208247400000000, 0.0142103900000000 ] - [ -0.0003305300000000, -0.0002350700000000, -0.0010143600000000 ] - [ -0.0002698100000000, 0.0000276200000000, -0.0000963700000000 ] - [ -0.0001810800000000, -0.0000275700000000, -0.0004016500000000 ] - [ 0.0005113100000000, -0.0006078400000000, 0.0009494500000000 ] - [ 0.0005985600000000, 0.0007620500000000, 0.0012729400000000 ] - [ -0.0000118900000000, 0.0004409800000000, 0.0008768200000000 ] - [ 0.0004055300000000, -0.0004453300000000, 0.0011878800000000 ] - [ 0.0000662100000000, -0.0001902600000000, -0.0003209300000000 ] - [ 0.0000901200000000, 0.0001759700000000, -0.0003531800000000 ] - [ 0.0007102000000000, 0.0001893900000000, -0.0011024100000000 ] - [ 0.0005532100000000, -0.0001399700000000, -0.0007331900000000 ] - [ 0.0006289200000000, 0.0002160900000000, -0.0004843100000000 ] - [ -0.0002522900000000, -0.0000846500000000, 0.0002941800000000 ] - [ -0.0006400800000000, 0.0000093500000000, 0.0012351100000000 ] - [ -0.0003675500000000, -0.0000102700000000, 0.0009143800000000 ] - [ -0.0097939600000000, 0.0937905000000000, -0.1187289000000000 ] - [ 0.0003531200000000, -0.0007371200000000, -0.0006583100000000 ] - [ 0.0002549500000000, -0.0005739000000000, 0.0006149400000000 ] - [ 0.0002241900000000, -0.0004248300000000, -0.0000286700000000 ] - [ -0.0000836600000000, -0.0007227900000000, 0.0007479900000000 ] - [ -0.0000299200000000, 0.0001016200000000, 0.0007486200000000 ] - [ -0.0008310200000000, 0.0004455200000000, 0.0003529600000000 ] - [ -0.0004412600000000, -0.0009643300000000, 0.0003534800000000 ] - [ -0.0002776000000000, 0.0000909500000000, -0.0002868700000000 ] - [ -0.0002915800000000, 0.0010018800000000, -0.0001191000000000 ] - [ -0.0002252200000000, 0.0006197300000000, -0.0002886900000000 ] - [ 0.0002952800000000, -0.0003570500000000, -0.0001228000000000 ] - [ 0.0004707900000000, 0.0007995700000000, -0.0005126100000000 ] - [ -0.0004765400000000, 0.0001410700000000, -0.0000879400000000 ] - [ 0.0002571700000000, 0.0001768300000000, 0.0008692400000000 ] - [ 0.0003039800000000, 0.0002252500000000, 0.0006364100000000 ] - [ -0.0001162000000000, -0.0001421000000000, 0.0007883300000000 ] - [ -0.0000134100000000, 0.0007595500000000, 0.0006908600000000 ] - [ -0.0004281600000000, 0.0005927900000000, 0.0000659900000000 ] - [ -0.0011127200000000, -0.0009825200000000, 0.0021348400000000 ] - [ 0.0001078400000000, 0.0024254600000000, -0.0107315400000000 ] - [ 0.0004282400000000, -0.0005015000000000, -0.0011364100000000 ] - [ 0.0002589100000000, 0.0006033700000000, 0.0005887100000000 ] - [ 0.0002264800000000, 0.0003852400000000, -0.0000303100000000 ] - [ 0.0001695700000000, -0.0002207200000000, -0.0004477600000000 ] - [ 0.0001355900000000, -0.0007824100000000, -0.0000110500000000 ] - [ 0.0002574600000000, -0.0001400300000000, 0.0008661400000000 ] - [ 0.0003050400000000, -0.0002678800000000, 0.0006250600000000 ] - [ -0.0003666500000000, -0.0010197400000000, 0.0000292900000000 ] - [ -0.0002572900000000, -0.0001489400000000, -0.0003460800000000 ] - [ 0.0007018800000000, 0.0009541300000000, -0.0003502700000000 ] - [ -0.0002042600000000, -0.0008240400000000, 0.0000281800000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0003628600000000, 0.0001008100000000, 0.0025642600000000 ] - [ -0.0001720300000000, -0.0000201600000000, 0.0001641800000000 ] - [ 0.0010006400000000, 0.0011228600000000, 0.0007369700000000 ] - [ -0.0000436900000000, -0.0003659400000000, -0.0003415700000000 ] - [ 0.0003608500000000, -0.0005970100000000, -0.0011397000000000 ] - [ -0.0021108500000000, -0.0008223800000000, -0.0016299500000000 ] - [ 0.0001407100000000, -0.0000623700000000, 0.0008901800000000 ] - [ 0.0001346700000000, 0.0000623600000000, 0.0009579800000000 ] - [ -0.0005141500000000, -0.0012990100000000, -0.0013696800000000 ] - [ 0.0021055200000000, -0.0006801500000000, -0.0034224100000000 ] - [ 0.0001795400000000, 0.0001741800000000, 0.0006570500000000 ] - [ 0.0002031800000000, -0.0001478100000000, 0.0006977200000000 ] - [ 0.0010776500000000, 0.0001617400000000, 0.0011463600000000 ] - [ -0.0000641800000000, -0.0000994100000000, 0.0000812400000000 ] - [ -0.0003023500000000, 0.0002420300000000, 0.0005710500000000 ] - [ -0.0001692300000000, -0.0001881100000000, 0.0003396200000000 ] - [ -0.0069552600000000, 0.0546369400000000, -0.0829671100000000 ] - [ 0.0002509200000000, -0.0009717600000000, -0.0013773800000000 ] - [ -0.0006768300000000, 0.0000533700000000, 0.0021309600000000 ] - [ -0.0000068600000000, -0.0000540800000000, 0.0005955800000000 ] - [ 0.0005404600000000, -0.0012263700000000, 0.0010475700000000 ] - [ 0.0011621200000000, 0.0012247100000000, 0.0009161800000000 ] - [ -0.0006568100000000, 0.0010104400000000, 0.0004011400000000 ] - [ -0.0004520200000000, -0.0021155600000000, 0.0018480500000000 ] - [ -0.0001418100000000, -0.0008923900000000, 0.0006389700000000 ] - [ -0.0001472400000000, 0.0007996700000000, 0.0004835800000000 ] - [ 0.0005437600000000, 0.0012840600000000, -0.0009987200000000 ] - [ 0.0008488300000000, -0.0009138900000000, 0.0002743400000000 ] - [ 0.0007552200000000, 0.0005407800000000, -0.0021713700000000 ] - [ -0.0002494900000000, -0.0005800800000000, -0.0007308300000000 ] - [ -0.0000700200000000, 0.0000343700000000, 0.0014483000000000 ] - [ 0.0000250700000000, -0.0000432500000000, 0.0008244600000000 ] - [ 0.0188122500000000, 0.0271437400000000, -0.0289671400000000 ] - [ -0.0000386400000000, 0.0001379800000000, 0.0015511200000000 ] - [ 0.0009539700000000, 0.0000313900000000, -0.0007253500000000 ] - [ 0.0004096000000000, 0.0000194200000000, 0.0008473300000000 ] - [ -0.0004949400000000, 0.0005136100000000, -0.0011711900000000 ] - [ -0.0007423900000000, -0.0004786300000000, -0.0007221300000000 ] - [ -0.0000743000000000, -0.0001601900000000, -0.0015284300000000 ] - [ 0.0001947100000000, 0.0003576000000000, -0.0020106400000000 ] - [ -0.0003454600000000, 0.0002341700000000, 0.0006643300000000 ] - [ -0.0003069400000000, -0.0002304700000000, 0.0007013900000000 ] - [ -0.0004692800000000, -0.0005246500000000, 0.0018078100000000 ] - [ -0.0011816900000000, 0.0005809100000000, 0.0010240500000000 ] - [ 0.0004687700000000, -0.0002303500000000, -0.0003426100000000 ] - [ 0.0005389700000000, 0.0003156900000000, -0.0007907100000000 ] - [ 0.0001343900000000, -0.0000104200000000, -0.0018094100000000 ] - [ 0.0001873300000000, 0.0000120400000000, -0.0014334700000000 ] - [ -0.0238346700000000, 0.0211248100000000, -0.0155546600000000 ] - [ -0.0001917700000000, 0.0002341200000000, -0.0002864800000000 ] - [ -0.0002561200000000, -0.0000282900000000, -0.0012004900000000 ] - [ -0.0003437700000000, 0.0000261300000000, -0.0008985200000000 ] - [ 0.0000130400000000, 0.0006071300000000, 0.0003557900000000 ] - [ -0.0000727200000000, -0.0007639600000000, 0.0000285400000000 ] - [ 0.0005292100000000, -0.0004347200000000, 0.0004248600000000 ] - [ 0.0001173700000000, 0.0004394300000000, 0.0001167500000000 ] - [ 0.0004566900000000, 0.0001896400000000, -0.0009773700000000 ] - [ 0.0004305700000000, -0.0001772100000000, -0.0009436100000000 ] - [ -0.0001796100000000, -0.0001873800000000, -0.0002057200000000 ] - [ -0.0000198000000000, 0.0001368600000000, -0.0005747500000000 ] - [ -0.0011500300000000, -0.0002173200000000, 0.0017746000000000 ] - [ -0.0002696100000000, 0.0000855300000000, 0.0010014900000000 ] - [ 0.0001144800000000, -0.0000095000000000, 0.0000688700000000 ] - [ -0.0001568200000000, 0.0000102400000000, 0.0003882300000000 ] - [ 0.0106677900000000, -0.0988608000000000, 0.1203282500000000 ] - [ 0.0001646400000000, 0.0000594500000000, -0.0000457100000000 ] - [ 0.0002617600000000, -0.0001055400000000, -0.0013102900000000 ] - [ 0.0002935700000000, -0.0002479900000000, -0.0006723400000000 ] - [ -0.0004356100000000, 0.0000475500000000, -0.0000460500000000 ] - [ -0.0004887000000000, -0.0007749000000000, -0.0000460100000000 ] - [ 0.0003051200000000, -0.0011135100000000, 0.0003416800000000 ] - [ -0.0000816700000000, 0.0002828400000000, 0.0003415000000000 ] - [ -0.0002412100000000, 0.0005807800000000, -0.0004110900000000 ] - [ -0.0002278300000000, -0.0003264500000000, -0.0005742400000000 ] - [ -0.0002932000000000, 0.0000581600000000, -0.0004117500000000 ] - [ -0.0008064000000000, 0.0010199400000000, -0.0005765100000000 ] - [ 0.0000478100000000, -0.0001235200000000, 0.0012120400000000 ] - [ 0.0009913900000000, 0.0005401100000000, 0.0007865700000000 ] - [ 0.0002612500000000, 0.0004939400000000, -0.0001614100000000 ] - [ 0.0002146200000000, 0.0004463900000000, 0.0000682100000000 ] - [ -0.0004026400000000, 0.0008135700000000, -0.0000820600000000 ] - [ -0.0005049600000000, -0.0000889700000000, 0.0000178000000000 ] - [ -0.0000929400000000, 0.0000827500000000, 0.0006324700000000 ] - [ 0.0005754400000000, 0.0016374500000000, -0.0014002600000000 ] - [ 0.0004137400000000, -0.0021418500000000, 0.0100487000000000 ] - [ 0.0000897000000000, 0.0011738000000000, 0.0004289500000000 ] - [ 0.0002577100000000, 0.0000712800000000, -0.0012829300000000 ] - [ 0.0002914400000000, 0.0002872700000000, -0.0006667500000000 ] - [ 0.0003472400000000, -0.0004579000000000, 0.0011433100000000 ] - [ 0.0003826800000000, 0.0001077000000000, 0.0007100000000000 ] - [ 0.0002610900000000, -0.0005330500000000, -0.0001634600000000 ] - [ 0.0002134800000000, -0.0004024200000000, 0.0000777900000000 ] - [ -0.0001508700000000, 0.0003458700000000, -0.0007304500000000 ] - [ -0.0002624500000000, -0.0005241600000000, -0.0003512400000000 ] - [ -0.0012051500000000, -0.0016087400000000, -0.0003543200000000 ] - [ -0.0003130800000000, 0.0001450100000000, -0.0007299400000000 ]