# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0775ee44-243d-4869-94df-03ab18b0a174/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 LiSmO2 / P2_1/c (14) / materials id 7800](https://mdr.nims.go.jp/datasets/e9797166-229b-491e-b680-60a32bc10e6a) ## 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: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.668077640000000, 0.000000000000000, -0.018287860000000 ] # a - [ 0.000000000000000, 5.968169380000000, 0.000000000000000 ] # b - [ -1.270435610000000, 0.000000000000000, 5.472627450000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.341227820000000, 0.637991600000000, 0.334641260000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.658772180000000, 0.362008400000000, 0.665358740000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.341227820000000, 0.862008400000000, 0.834641260000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.658772180000000, 0.137991600000000, 0.165358740000000 ] mass: 6.941000 - symbol: O # 5 coordinates: [ 0.429989570000000, 0.133388470000000, 0.708626240000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.429989570000000, 0.366611530000000, 0.208626240000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.570010430000000, 0.633388470000000, 0.791373760000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.570010430000000, 0.866611530000000, 0.291373760000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.916364600000000, 0.260898970000000, 0.482445480000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.083635400000000, 0.760898970000000, 0.017554520000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.083635400000000, 0.739101030000000, 0.517554520000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.916364600000000, 0.239101030000000, 0.982445480000000 ] mass: 15.999400 - symbol: Sm # 13 coordinates: [ 0.200879630000000, 0.430804350000000, 0.805691250000000 ] mass: 150.360000 - symbol: Sm # 14 coordinates: [ 0.799120370000000, 0.930804350000000, 0.694308750000000 ] mass: 150.360000 - symbol: Sm # 15 coordinates: [ 0.799120370000000, 0.569195650000000, 0.194308750000000 ] mass: 150.360000 - symbol: Sm # 16 coordinates: [ 0.200879630000000, 0.069195650000000, 0.305691250000000 ] mass: 150.360000 reciprocal_lattice: # without 2pi - [ 0.176558902070629, 0.000000000000000, 0.040987024697439 ] # a* - [ 0.000000000000000, 0.167555566259750, 0.000000000000000 ] # b* - [ 0.000590006265239, 0.000000000000000, 0.182864551645934 ] # c*unit_cell: lattice: - [ 5.668077640000000, 0.000000000000000, -0.018287860000000 ] # a - [ 0.000000000000000, 5.968169380000000, 0.000000000000000 ] # b - [ -1.270435610000000, 0.000000000000000, 5.472627450000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.341227820000000, 0.637991600000000, 0.334641260000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.658772180000000, 0.362008400000000, 0.665358740000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.341227820000000, 0.862008400000000, 0.834641260000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.658772180000000, 0.137991600000000, 0.165358740000000 ] mass: 6.941000 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.429989570000000, 0.133388470000000, 0.708626240000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.429989570000000, 0.366611530000000, 0.208626240000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.570010430000000, 0.633388470000000, 0.791373760000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.570010430000000, 0.866611530000000, 0.291373760000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.916364600000000, 0.260898970000000, 0.482445480000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.083635400000000, 0.760898970000000, 0.017554520000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.083635400000000, 0.739101030000000, 0.517554520000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.916364600000000, 0.239101030000000, 0.982445480000000 ] mass: 15.999400 reduced_to: 12 - symbol: Sm # 13 coordinates: [ 0.200879630000000, 0.430804350000000, 0.805691250000000 ] mass: 150.360000 reduced_to: 13 - symbol: Sm # 14 coordinates: [ 0.799120370000000, 0.930804350000000, 0.694308750000000 ] mass: 150.360000 reduced_to: 14 - symbol: Sm # 15 coordinates: [ 0.799120370000000, 0.569195650000000, 0.194308750000000 ] mass: 150.360000 reduced_to: 15 - symbol: Sm # 16 coordinates: [ 0.200879630000000, 0.069195650000000, 0.305691250000000 ] mass: 150.360000 reduced_to: 16supercell: lattice: - [ 11.336155280000000, 0.000000000000000, -0.036575720000000 ] # a - [ 0.000000000000000, 11.936338760000000, 0.000000000000000 ] # b - [ -2.540871220000000, 0.000000000000000, 10.945254900000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.170613910000000, 0.318995800000000, 0.167320630000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.670613910000000, 0.318995800000000, 0.167320630000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.170613910000000, 0.818995800000000, 0.167320630000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.670613910000000, 0.818995800000000, 0.167320630000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.170613910000000, 0.318995800000000, 0.667320630000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 6 coordinates: [ 0.670613910000000, 0.318995800000000, 0.667320630000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 7 coordinates: [ 0.170613910000000, 0.818995800000000, 0.667320630000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 8 coordinates: [ 0.670613910000000, 0.818995800000000, 0.667320630000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 9 coordinates: [ 0.329386090000000, 0.181004200000000, 0.332679370000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.829386090000000, 0.181004200000000, 0.332679370000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 11 coordinates: [ 0.329386090000000, 0.681004200000000, 0.332679370000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 12 coordinates: [ 0.829386090000000, 0.681004200000000, 0.332679370000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 13 coordinates: [ 0.329386090000000, 0.181004200000000, 0.832679370000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 14 coordinates: [ 0.829386090000000, 0.181004200000000, 0.832679370000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 15 coordinates: [ 0.329386090000000, 0.681004200000000, 0.832679370000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 16 coordinates: [ 0.829386090000000, 0.681004200000000, 0.832679370000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 17 coordinates: [ 0.170613910000000, 0.431004200000000, 0.417320630000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 18 coordinates: [ 0.670613910000000, 0.431004200000000, 0.417320630000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 19 coordinates: [ 0.170613910000000, 0.931004200000000, 0.417320630000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 20 coordinates: [ 0.670613910000000, 0.931004200000000, 0.417320630000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 21 coordinates: [ 0.170613910000000, 0.431004200000000, 0.917320630000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 22 coordinates: [ 0.670613910000000, 0.431004200000000, 0.917320630000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 23 coordinates: [ 0.170613910000000, 0.931004200000000, 0.917320630000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 24 coordinates: [ 0.670613910000000, 0.931004200000000, 0.917320630000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 25 coordinates: [ 0.329386090000000, 0.068995800000000, 0.082679370000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 26 coordinates: [ 0.829386090000000, 0.068995800000000, 0.082679370000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 27 coordinates: [ 0.329386090000000, 0.568995800000000, 0.082679370000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 28 coordinates: [ 0.829386090000000, 0.568995800000000, 0.082679370000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 29 coordinates: [ 0.329386090000000, 0.068995800000000, 0.582679370000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 30 coordinates: [ 0.829386090000000, 0.068995800000000, 0.582679370000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 31 coordinates: [ 0.329386090000000, 0.568995800000000, 0.582679370000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 32 coordinates: [ 0.829386090000000, 0.568995800000000, 0.582679370000000 ] mass: 6.941000 reduced_to: 25 - symbol: O # 33 coordinates: [ 0.214994785000000, 0.066694235000000, 0.354313120000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.714994785000000, 0.066694235000000, 0.354313120000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.214994785000000, 0.566694235000000, 0.354313120000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.714994785000000, 0.566694235000000, 0.354313120000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.214994785000000, 0.066694235000000, 0.854313120000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 38 coordinates: [ 0.714994785000000, 0.066694235000000, 0.854313120000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 39 coordinates: [ 0.214994785000000, 0.566694235000000, 0.854313120000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 40 coordinates: [ 0.714994785000000, 0.566694235000000, 0.854313120000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 41 coordinates: [ 0.214994785000000, 0.183305765000000, 0.104313120000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.714994785000000, 0.183305765000000, 0.104313120000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.214994785000000, 0.683305765000000, 0.104313120000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.714994785000000, 0.683305765000000, 0.104313120000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.214994785000000, 0.183305765000000, 0.604313120000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 46 coordinates: [ 0.714994785000000, 0.183305765000000, 0.604313120000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 47 coordinates: [ 0.214994785000000, 0.683305765000000, 0.604313120000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 48 coordinates: [ 0.714994785000000, 0.683305765000000, 0.604313120000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 49 coordinates: [ 0.285005215000000, 0.316694235000000, 0.395686880000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.785005215000000, 0.316694235000000, 0.395686880000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.285005215000000, 0.816694235000000, 0.395686880000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.785005215000000, 0.816694235000000, 0.395686880000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.285005215000000, 0.316694235000000, 0.895686880000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 54 coordinates: [ 0.785005215000000, 0.316694235000000, 0.895686880000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 55 coordinates: [ 0.285005215000000, 0.816694235000000, 0.895686880000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 56 coordinates: [ 0.785005215000000, 0.816694235000000, 0.895686880000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 57 coordinates: [ 0.285005215000000, 0.433305765000000, 0.145686880000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.785005215000000, 0.433305765000000, 0.145686880000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.285005215000000, 0.933305765000000, 0.145686880000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.785005215000000, 0.933305765000000, 0.145686880000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.285005215000000, 0.433305765000000, 0.645686880000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 62 coordinates: [ 0.785005215000000, 0.433305765000000, 0.645686880000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 63 coordinates: [ 0.285005215000000, 0.933305765000000, 0.645686880000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 64 coordinates: [ 0.785005215000000, 0.933305765000000, 0.645686880000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 65 coordinates: [ 0.458182300000000, 0.130449485000000, 0.241222740000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.958182300000000, 0.130449485000000, 0.241222740000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.458182300000000, 0.630449485000000, 0.241222740000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.958182300000000, 0.630449485000000, 0.241222740000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.458182300000000, 0.130449485000000, 0.741222740000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 70 coordinates: [ 0.958182300000000, 0.130449485000000, 0.741222740000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 71 coordinates: [ 0.458182300000000, 0.630449485000000, 0.741222740000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 72 coordinates: [ 0.958182300000000, 0.630449485000000, 0.741222740000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 73 coordinates: [ 0.041817700000000, 0.380449485000000, 0.008777260000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.541817700000000, 0.380449485000000, 0.008777260000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.041817700000000, 0.880449485000000, 0.008777260000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.541817700000000, 0.880449485000000, 0.008777260000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.041817700000000, 0.380449485000000, 0.508777260000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 78 coordinates: [ 0.541817700000000, 0.380449485000000, 0.508777260000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 79 coordinates: [ 0.041817700000000, 0.880449485000000, 0.508777260000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 80 coordinates: [ 0.541817700000000, 0.880449485000000, 0.508777260000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 81 coordinates: [ 0.041817700000000, 0.369550515000000, 0.258777260000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.541817700000000, 0.369550515000000, 0.258777260000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 83 coordinates: [ 0.041817700000000, 0.869550515000000, 0.258777260000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 84 coordinates: [ 0.541817700000000, 0.869550515000000, 0.258777260000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 85 coordinates: [ 0.041817700000000, 0.369550515000000, 0.758777260000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 86 coordinates: [ 0.541817700000000, 0.369550515000000, 0.758777260000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 87 coordinates: [ 0.041817700000000, 0.869550515000000, 0.758777260000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 88 coordinates: [ 0.541817700000000, 0.869550515000000, 0.758777260000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 89 coordinates: [ 0.458182300000000, 0.119550515000000, 0.491222740000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.958182300000000, 0.119550515000000, 0.491222740000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 91 coordinates: [ 0.458182300000000, 0.619550515000000, 0.491222740000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 92 coordinates: [ 0.958182300000000, 0.619550515000000, 0.491222740000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 93 coordinates: [ 0.458182300000000, 0.119550515000000, 0.991222740000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 94 coordinates: [ 0.958182300000000, 0.119550515000000, 0.991222740000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 95 coordinates: [ 0.458182300000000, 0.619550515000000, 0.991222740000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 96 coordinates: [ 0.958182300000000, 0.619550515000000, 0.991222740000000 ] mass: 15.999400 reduced_to: 89 - symbol: Sm # 97 coordinates: [ 0.100439815000000, 0.215402175000000, 0.402845625000000 ] mass: 150.360000 reduced_to: 97 - symbol: Sm # 98 coordinates: [ 0.600439815000000, 0.215402175000000, 0.402845625000000 ] mass: 150.360000 reduced_to: 97 - symbol: Sm # 99 coordinates: [ 0.100439815000000, 0.715402175000000, 0.402845625000000 ] mass: 150.360000 reduced_to: 97 - symbol: Sm # 100 coordinates: [ 0.600439815000000, 0.715402175000000, 0.402845625000000 ] mass: 150.360000 reduced_to: 97 - symbol: Sm # 101 coordinates: [ 0.100439815000000, 0.215402175000000, 0.902845625000000 ] mass: 150.360000 reduced_to: 97 - symbol: Sm # 102 coordinates: [ 0.600439815000000, 0.215402175000000, 0.902845625000000 ] mass: 150.360000 reduced_to: 97 - symbol: Sm # 103 coordinates: [ 0.100439815000000, 0.715402175000000, 0.902845625000000 ] mass: 150.360000 reduced_to: 97 - symbol: Sm # 104 coordinates: [ 0.600439815000000, 0.715402175000000, 0.902845625000000 ] mass: 150.360000 reduced_to: 97 - symbol: Sm # 105 coordinates: [ 0.399560185000000, 0.465402175000000, 0.347154375000000 ] mass: 150.360000 reduced_to: 105 - symbol: Sm # 106 coordinates: [ 0.899560185000000, 0.465402175000000, 0.347154375000000 ] mass: 150.360000 reduced_to: 105 - symbol: Sm # 107 coordinates: [ 0.399560185000000, 0.965402175000000, 0.347154375000000 ] mass: 150.360000 reduced_to: 105 - symbol: Sm # 108 coordinates: [ 0.899560185000000, 0.965402175000000, 0.347154375000000 ] mass: 150.360000 reduced_to: 105 - symbol: Sm # 109 coordinates: [ 0.399560185000000, 0.465402175000000, 0.847154375000000 ] mass: 150.360000 reduced_to: 105 - symbol: Sm # 110 coordinates: [ 0.899560185000000, 0.465402175000000, 0.847154375000000 ] mass: 150.360000 reduced_to: 105 - symbol: Sm # 111 coordinates: [ 0.399560185000000, 0.965402175000000, 0.847154375000000 ] mass: 150.360000 reduced_to: 105 - symbol: Sm # 112 coordinates: [ 0.899560185000000, 0.965402175000000, 0.847154375000000 ] mass: 150.360000 reduced_to: 105 - symbol: Sm # 113 coordinates: [ 0.399560185000000, 0.284597825000000, 0.097154375000000 ] mass: 150.360000 reduced_to: 113 - symbol: Sm # 114 coordinates: [ 0.899560185000000, 0.284597825000000, 0.097154375000000 ] mass: 150.360000 reduced_to: 113 - symbol: Sm # 115 coordinates: [ 0.399560185000000, 0.784597825000000, 0.097154375000000 ] mass: 150.360000 reduced_to: 113 - symbol: Sm # 116 coordinates: [ 0.899560185000000, 0.784597825000000, 0.097154375000000 ] mass: 150.360000 reduced_to: 113 - symbol: Sm # 117 coordinates: [ 0.399560185000000, 0.284597825000000, 0.597154375000000 ] mass: 150.360000 reduced_to: 113 - symbol: Sm # 118 coordinates: [ 0.899560185000000, 0.284597825000000, 0.597154375000000 ] mass: 150.360000 reduced_to: 113 - symbol: Sm # 119 coordinates: [ 0.399560185000000, 0.784597825000000, 0.597154375000000 ] mass: 150.360000 reduced_to: 113 - symbol: Sm # 120 coordinates: [ 0.899560185000000, 0.784597825000000, 0.597154375000000 ] mass: 150.360000 reduced_to: 113 - symbol: Sm # 121 coordinates: [ 0.100439815000000, 0.034597825000000, 0.152845625000000 ] mass: 150.360000 reduced_to: 121 - symbol: Sm # 122 coordinates: [ 0.600439815000000, 0.034597825000000, 0.152845625000000 ] mass: 150.360000 reduced_to: 121 - symbol: Sm # 123 coordinates: [ 0.100439815000000, 0.534597825000000, 0.152845625000000 ] mass: 150.360000 reduced_to: 121 - symbol: Sm # 124 coordinates: [ 0.600439815000000, 0.534597825000000, 0.152845625000000 ] mass: 150.360000 reduced_to: 121 - symbol: Sm # 125 coordinates: [ 0.100439815000000, 0.034597825000000, 0.652845625000000 ] mass: 150.360000 reduced_to: 121 - symbol: Sm # 126 coordinates: [ 0.600439815000000, 0.034597825000000, 0.652845625000000 ] mass: 150.360000 reduced_to: 121 - symbol: Sm # 127 coordinates: [ 0.100439815000000, 0.534597825000000, 0.652845625000000 ] mass: 150.360000 reduced_to: 121 - symbol: Sm # 128 coordinates: [ 0.600439815000000, 0.534597825000000, 0.652845625000000 ] mass: 150.360000 reduced_to: 121born_effective_charge:- # 1 (Li) - [ 1.012058630000000, -0.027099600000000, 0.059194550000000 ] - [ -0.061102950000000, 0.924008610000000, 0.014420670000000 ] - [ 0.048311380000000, 0.024569590000000, 1.063465840000000 ]- # 2 (Li) - [ 1.012058630000000, -0.027099600000000, 0.059194550000000 ] - [ -0.061102950000000, 0.924008610000000, 0.014420670000000 ] - [ 0.048311380000000, 0.024569590000000, 1.063465840000000 ]- # 3 (Li) - [ 1.012058630000000, 0.027099600000000, 0.059194550000000 ] - [ 0.061102950000000, 0.924008610000000, -0.014420670000000 ] - [ 0.048311380000000, -0.024569590000000, 1.063465840000000 ]- # 4 (Li) - [ 1.012058630000000, 0.027099600000000, 0.059194550000000 ] - [ 0.061102950000000, 0.924008610000000, -0.014420670000000 ] - [ 0.048311380000000, -0.024569590000000, 1.063465840000000 ]- # 5 (O) - [ -2.590898050000000, 0.536056190000000, -0.101161390000000 ] - [ 0.660606480000000, -2.295182540000000, -0.315893590000000 ] - [ -0.107922980000000, -0.256035660000000, -2.305515100000000 ]- # 6 (O) - [ -2.590898050000000, -0.536056190000000, -0.101161390000000 ] - [ -0.660606480000000, -2.295182540000000, 0.315893590000000 ] - [ -0.107922980000000, 0.256035660000000, -2.305515100000000 ]- # 7 (O) - [ -2.590898050000000, -0.536056190000000, -0.101161390000000 ] - [ -0.660606480000000, -2.295182540000000, 0.315893590000000 ] - [ -0.107922980000000, 0.256035660000000, -2.305515100000000 ]- # 8 (O) - [ -2.590898050000000, 0.536056190000000, -0.101161390000000 ] - [ 0.660606480000000, -2.295182540000000, -0.315893590000000 ] - [ -0.107922980000000, -0.256035660000000, -2.305515100000000 ]- # 9 (O) - [ -2.239541880000000, 0.033765490000000, 0.016932620000000 ] - [ 0.009219160000000, -2.581586260000000, 0.121309130000000 ] - [ -0.003129070000000, 0.173006620000000, -2.538368670000000 ]- # 10 (O) - [ -2.239541880000000, -0.033765490000000, 0.016932620000000 ] - [ -0.009219160000000, -2.581586260000000, -0.121309130000000 ] - [ -0.003129070000000, -0.173006620000000, -2.538368670000000 ]- # 11 (O) - [ -2.239541880000000, 0.033765490000000, 0.016932620000000 ] - [ 0.009219160000000, -2.581586260000000, 0.121309130000000 ] - [ -0.003129070000000, 0.173006620000000, -2.538368670000000 ]- # 12 (O) - [ -2.239541880000000, -0.033765490000000, 0.016932620000000 ] - [ -0.009219160000000, -2.581586260000000, -0.121309130000000 ] - [ -0.003129070000000, -0.173006620000000, -2.538368670000000 ]- # 13 (Sm) - [ 3.818381290000000, -0.203509260000000, 0.025034230000000 ] - [ 0.063673000000000, 3.952760190000000, 0.063189420000000 ] - [ 0.062740670000000, 0.171171250000000, 3.780417930000000 ]- # 14 (Sm) - [ 3.818381290000000, 0.203509260000000, 0.025034230000000 ] - [ -0.063673000000000, 3.952760190000000, -0.063189420000000 ] - [ 0.062740670000000, -0.171171250000000, 3.780417930000000 ]- # 15 (Sm) - [ 3.818381290000000, -0.203509260000000, 0.025034230000000 ] - [ 0.063673000000000, 3.952760190000000, 0.063189420000000 ] - [ 0.062740670000000, 0.171171250000000, 3.780417930000000 ]- # 16 (Sm) - [ 3.818381290000000, 0.203509260000000, 0.025034230000000 ] - [ -0.063673000000000, 3.952760190000000, -0.063189420000000 ] - [ 0.062740670000000, -0.171171250000000, 3.780417930000000 ]dielectric_constant: - [ 4.384632170000000, 0.000000000000000, 0.023575510000000 ] - [ 0.000000000000000, 4.469228830000000, 0.000000000000000 ] - [ 0.023578740000000, 0.000000000000000, 4.398026870000000 ]displacements:- atom: 1 displacement: [ 0.0099999479499909, 0.0000000000000000, -0.0000322644924315 ] forces: - [ -0.0584681100000000, 0.0046954200000000, 0.0128876100000000 ] - [ 0.0010278600000000, 0.0001612500000000, 0.0007524100000000 ] - [ 0.0002535500000000, 0.0001086600000000, 0.0007394100000000 ] - [ 0.0005228400000000, 0.0001863400000000, 0.0007570300000000 ] - [ 0.0000109700000000, 0.0002324000000000, 0.0004621400000000 ] - [ 0.0006542700000000, 0.0001842700000000, 0.0009707700000000 ] - [ 0.0003126200000000, 0.0001727600000000, 0.0006899400000000 ] - [ 0.0004634700000000, 0.0001822800000000, 0.0007794700000000 ] - [ 0.0003988400000000, -0.0028708400000000, 0.0019469400000000 ] - [ 0.0000704200000000, -0.0000088700000000, -0.0009511200000000 ] - [ -0.0005144500000000, -0.0000089600000000, -0.0006276900000000 ] - [ -0.0002612500000000, -0.0003229000000000, -0.0007465400000000 ] - [ -0.0003475900000000, -0.0003776700000000, -0.0009333500000000 ] - [ -0.0003210800000000, 0.0000079800000000, -0.0005234300000000 ] - [ -0.0004091500000000, -0.0001267000000000, -0.0008114900000000 ] - [ -0.0003087100000000, -0.0002943300000000, -0.0006443000000000 ] - [ -0.0010878400000000, -0.0003561200000000, -0.0005075900000000 ] - [ 0.0008362600000000, -0.0001101800000000, 0.0009325500000000 ] - [ 0.0002882300000000, -0.0001512000000000, 0.0007185500000000 ] - [ 0.0005001900000000, -0.0002003700000000, 0.0007793800000000 ] - [ -0.0010944300000000, 0.0000385500000000, -0.0005104800000000 ] - [ 0.0008362600000000, -0.0002112700000000, 0.0008455800000000 ] - [ 0.0002877400000000, -0.0002969200000000, 0.0006150900000000 ] - [ 0.0004998900000000, -0.0001747900000000, 0.0007666500000000 ] - [ 0.0001275500000000, -0.0004424100000000, -0.0010254900000000 ] - [ -0.0001778100000000, 0.0004437600000000, -0.0005117300000000 ] - [ 0.0001319300000000, 0.0010770000000000, -0.0011583400000000 ] - [ -0.0001779300000000, -0.0001854500000000, -0.0006006000000000 ] - [ -0.0004768800000000, 0.0001249600000000, -0.0007048300000000 ] - [ -0.0002935500000000, 0.0002152600000000, -0.0007632600000000 ] - [ -0.0004760900000000, 0.0002924500000000, -0.0007097100000000 ] - [ -0.0002929100000000, 0.0000888600000000, -0.0007599300000000 ] - [ 0.0012183700000000, -0.0001613800000000, 0.0003862900000000 ] - [ -0.0005959200000000, -0.0000089000000000, 0.0008147600000000 ] - [ 0.0018333700000000, -0.0002206500000000, 0.0009718000000000 ] - [ -0.0011246200000000, 0.0003830700000000, 0.0006675100000000 ] - [ 0.0003430700000000, -0.0000811400000000, 0.0013399100000000 ] - [ -0.0002724400000000, -0.0001001900000000, 0.0006599200000000 ] - [ 0.0006166400000000, -0.0004277400000000, 0.0014170100000000 ] - [ -0.0006332100000000, 0.0002588300000000, 0.0006892400000000 ] - [ 0.0112678700000000, -0.0043193500000000, -0.0011977400000000 ] - [ -0.0015662300000000, -0.0006255500000000, 0.0006903100000000 ] - [ 0.0012247500000000, -0.0000638700000000, 0.0008368300000000 ] - [ -0.0004091800000000, 0.0000663900000000, 0.0007758900000000 ] - [ 0.0007737700000000, 0.0002625100000000, 0.0013840500000000 ] - [ -0.0003988000000000, -0.0000603600000000, 0.0005996800000000 ] - [ 0.0003171400000000, 0.0000904400000000, 0.0009123700000000 ] - [ -0.0002215700000000, 0.0000732700000000, 0.0007391200000000 ] - [ 0.0029946000000000, 0.0001417000000000, -0.0056191300000000 ] - [ -0.0012052900000000, -0.0004739700000000, -0.0005924100000000 ] - [ 0.0002374400000000, 0.0000724700000000, -0.0009039500000000 ] - [ -0.0003833100000000, -0.0002009200000000, -0.0008058500000000 ] - [ -0.0000467400000000, 0.0001232100000000, 0.0010890800000000 ] - [ -0.0011142400000000, -0.0001771800000000, -0.0019675500000000 ] - [ 0.0001459600000000, 0.0000198300000000, -0.0007282000000000 ] - [ -0.0002420700000000, -0.0000529400000000, -0.0009071000000000 ] - [ 0.0133404600000000, 0.0047615400000000, -0.0024334200000000 ] - [ -0.0020895500000000, 0.0010480200000000, -0.0010073100000000 ] - [ 0.0000749300000000, 0.0004936600000000, -0.0009197600000000 ] - [ -0.0004444000000000, -0.0000427600000000, -0.0009139300000000 ] - [ 0.0004379900000000, -0.0002718500000000, -0.0008656400000000 ] - [ -0.0004739300000000, 0.0000708000000000, -0.0013170300000000 ] - [ 0.0001306200000000, 0.0000262600000000, -0.0007665700000000 ] - [ -0.0002303200000000, 0.0001248900000000, -0.0008941300000000 ] - [ -0.0007935500000000, 0.0014745400000000, -0.0007089700000000 ] - [ -0.0003721700000000, -0.0024223900000000, 0.0005759300000000 ] - [ -0.0004061000000000, -0.0007275400000000, -0.0002567800000000 ] - [ 0.0004812100000000, 0.0010749300000000, -0.0001856800000000 ] - [ 0.0002020600000000, 0.0004002400000000, -0.0002147700000000 ] - [ 0.0005698000000000, 0.0001453600000000, -0.0000254300000000 ] - [ 0.0002026700000000, 0.0000334100000000, -0.0000896500000000 ] - [ 0.0006007900000000, 0.0004825800000000, -0.0002258600000000 ] - [ 0.0029526600000000, 0.0027281000000000, -0.0047156700000000 ] - [ -0.0018920500000000, -0.0002951700000000, 0.0006103300000000 ] - [ -0.0000856200000000, 0.0002298600000000, 0.0002702100000000 ] - [ -0.0005428600000000, 0.0002769400000000, 0.0001272800000000 ] - [ -0.0004095100000000, 0.0002537300000000, 0.0017061800000000 ] - [ -0.0010145600000000, 0.0003829400000000, -0.0006152800000000 ] - [ -0.0002013000000000, 0.0001375100000000, 0.0002078900000000 ] - [ -0.0004741500000000, 0.0002432800000000, 0.0000391100000000 ] - [ 0.0029813700000000, 0.0014522500000000, 0.0012111000000000 ] - [ -0.0021633300000000, -0.0003294400000000, -0.0006512300000000 ] - [ -0.0000062500000000, 0.0001298400000000, -0.0000651400000000 ] - [ -0.0005628200000000, -0.0002031900000000, 0.0000788500000000 ] - [ 0.0003422000000000, -0.0006098000000000, -0.0003738000000000 ] - [ -0.0008706100000000, -0.0002504100000000, -0.0000778700000000 ] - [ -0.0002224100000000, -0.0001385100000000, 0.0001711200000000 ] - [ -0.0004743400000000, -0.0001644700000000, 0.0000954100000000 ] - [ 0.0001524000000000, 0.0001547800000000, -0.0004400400000000 ] - [ 0.0001591100000000, -0.0004961400000000, 0.0003107600000000 ] - [ 0.0002316500000000, -0.0007832200000000, -0.0005561300000000 ] - [ 0.0005216300000000, 0.0003234100000000, 0.0002434400000000 ] - [ -0.0004619200000000, 0.0006285800000000, 0.0004214400000000 ] - [ 0.0012952600000000, -0.0015426200000000, -0.0007868600000000 ] - [ -0.0000555400000000, -0.0005762500000000, 0.0000246600000000 ] - [ 0.0002815800000000, 0.0007621700000000, -0.0002373500000000 ] - [ -0.0020411700000000, 0.0038924400000000, -0.0066971600000000 ] - [ 0.0011718300000000, 0.0001238700000000, 0.0008329200000000 ] - [ -0.0007456700000000, 0.0001239800000000, -0.0001093800000000 ] - [ 0.0004523800000000, 0.0004278800000000, 0.0002931600000000 ] - [ -0.0043039800000000, 0.0020801400000000, -0.0004674900000000 ] - [ 0.0010915000000000, 0.0003624200000000, 0.0002934200000000 ] - [ -0.0009056600000000, 0.0002126000000000, 0.0000075900000000 ] - [ 0.0003534800000000, 0.0003614200000000, 0.0000858200000000 ] - [ 0.0032610200000000, 0.0041374700000000, 0.0052139400000000 ] - [ 0.0033494300000000, -0.0016316600000000, -0.0018266000000000 ] - [ 0.0000124800000000, -0.0002210200000000, 0.0003137400000000 ] - [ 0.0005272200000000, 0.0011929500000000, -0.0003965300000000 ] - [ 0.0007020900000000, 0.0010318500000000, -0.0009270900000000 ] - [ 0.0012335900000000, -0.0006474800000000, 0.0018465300000000 ] - [ 0.0002135800000000, 0.0001160300000000, -0.0003032700000000 ] - [ 0.0001797300000000, 0.0006534900000000, 0.0001473200000000 ] - [ 0.0199005000000000, -0.0051601800000000, -0.0069839000000000 ] - [ 0.0163088100000000, 0.0029892100000000, 0.0059671600000000 ] - [ 0.0002446100000000, -0.0001282900000000, -0.0002673400000000 ] - [ 0.0002308400000000, -0.0007703900000000, -0.0000298300000000 ] - [ 0.0004788800000000, -0.0007193800000000, 0.0011059300000000 ] - [ 0.0006105600000000, 0.0000022200000000, -0.0003350000000000 ] - [ 0.0000484000000000, -0.0002752700000000, -0.0000130300000000 ] - [ 0.0003176200000000, -0.0005669200000000, -0.0001425800000000 ] - [ -0.0030413500000000, 0.0004606100000000, 0.0009205000000000 ] - [ 0.0009991700000000, -0.0004769600000000, 0.0000289200000000 ] - [ -0.0075826600000000, -0.0114039300000000, 0.0008672600000000 ] - [ 0.0018220100000000, -0.0000011200000000, 0.0002439000000000 ] - [ -0.0005821800000000, -0.0003015900000000, -0.0002640100000000 ] - [ 0.0002084700000000, -0.0004614300000000, 0.0003042300000000 ] - [ -0.0009778300000000, -0.0007119100000000, -0.0003936300000000 ] - [ 0.0004767100000000, -0.0002676900000000, 0.0005296300000000 ]- atom: 1 displacement: [ -0.0099999479499909, 0.0000000000000000, 0.0000322644924315 ] forces: - [ 0.0590017900000000, -0.0048793900000000, -0.0113580400000000 ] - [ -0.0002511900000000, 0.0002076800000000, 0.0007231400000000 ] - [ 0.0005217800000000, 0.0002589000000000, 0.0007375600000000 ] - [ 0.0002513000000000, 0.0001799800000000, 0.0007205600000000 ] - [ 0.0007647100000000, 0.0001357300000000, 0.0010121100000000 ] - [ 0.0001217600000000, 0.0001830500000000, 0.0005049300000000 ] - [ 0.0004646800000000, 0.0001956400000000, 0.0007841900000000 ] - [ 0.0003125700000000, 0.0001862400000000, 0.0006950100000000 ] - [ -0.0011906900000000, 0.0024891200000000, -0.0034079100000000 ] - [ -0.0008467300000000, -0.0003576900000000, -0.0005207200000000 ] - [ -0.0002597400000000, -0.0003599900000000, -0.0008476900000000 ] - [ -0.0005132000000000, -0.0000456500000000, -0.0007273600000000 ] - [ -0.0004273500000000, 0.0000096700000000, -0.0005446400000000 ] - [ -0.0004520000000000, -0.0003757700000000, -0.0009528200000000 ] - [ -0.0003651400000000, -0.0002400400000000, -0.0006644900000000 ] - [ -0.0004633000000000, -0.0000733700000000, -0.0008327600000000 ] - [ 0.0018718300000000, -0.0000093100000000, 0.0019739000000000 ] - [ -0.0000590200000000, -0.0002503200000000, 0.0005432100000000 ] - [ 0.0004882900000000, -0.0002099200000000, 0.0007580400000000 ] - [ 0.0002760900000000, -0.0001619300000000, 0.0006957500000000 ] - [ 0.0018653400000000, -0.0004040600000000, 0.0019912800000000 ] - [ -0.0000592700000000, -0.0001493800000000, 0.0006298200000000 ] - [ 0.0004887900000000, -0.0000636100000000, 0.0008597700000000 ] - [ 0.0002751200000000, -0.0001881800000000, 0.0007076500000000 ] - [ -0.0009059700000000, 0.0007995400000000, -0.0004540200000000 ] - [ -0.0005954600000000, -0.0000832600000000, -0.0009670600000000 ] - [ -0.0009009600000000, -0.0007117800000000, -0.0003147500000000 ] - [ -0.0005962500000000, 0.0005491300000000, -0.0008740300000000 ] - [ -0.0002980000000000, 0.0002368700000000, -0.0007706300000000 ] - [ -0.0004805700000000, 0.0001465900000000, -0.0007105700000000 ] - [ -0.0002971100000000, 0.0000692400000000, -0.0007681300000000 ] - [ -0.0004800600000000, 0.0002728200000000, -0.0007174900000000 ] - [ -0.0011350100000000, 0.0000400400000000, 0.0012909800000000 ] - [ 0.0006824300000000, -0.0001042100000000, 0.0008532500000000 ] - [ -0.0017483100000000, 0.0001082300000000, 0.0007000500000000 ] - [ 0.0012056200000000, -0.0004973000000000, 0.0010009000000000 ] - [ -0.0002532600000000, -0.0000376400000000, 0.0003234600000000 ] - [ 0.0003586700000000, -0.0000141200000000, 0.0010127600000000 ] - [ -0.0005301200000000, 0.0003118900000000, 0.0002523000000000 ] - [ 0.0007182500000000, -0.0003739000000000, 0.0009807200000000 ] - [ -0.0111779100000000, 0.0042904700000000, 0.0027968200000000 ] - [ 0.0016620000000000, 0.0007470300000000, 0.0009809900000000 ] - [ -0.0011405700000000, 0.0001782300000000, 0.0008340000000000 ] - [ 0.0004948800000000, 0.0000482800000000, 0.0008946200000000 ] - [ -0.0006893800000000, -0.0001451400000000, 0.0002853300000000 ] - [ 0.0004845500000000, 0.0001769200000000, 0.0010702000000000 ] - [ -0.0002307200000000, 0.0000261200000000, 0.0007575700000000 ] - [ 0.0003075500000000, 0.0000436200000000, 0.0009315800000000 ] - [ -0.0030374300000000, -0.0002504900000000, 0.0039629700000000 ] - [ 0.0011191400000000, 0.0003567200000000, -0.0010804600000000 ] - [ -0.0003215700000000, -0.0001880100000000, -0.0007668100000000 ] - [ 0.0003002100000000, 0.0000871400000000, -0.0008654300000000 ] - [ -0.0000319800000000, -0.0002372400000000, -0.0027511300000000 ] - [ 0.0010288900000000, 0.0000559400000000, 0.0003059100000000 ] - [ -0.0002299700000000, -0.0001337700000000, -0.0009411300000000 ] - [ 0.0001561600000000, -0.0000601000000000, -0.0007626400000000 ] - [ -0.0129139000000000, -0.0041118600000000, 0.0006605900000000 ] - [ 0.0020096600000000, -0.0009428100000000, -0.0006686200000000 ] - [ -0.0001575400000000, -0.0003837500000000, -0.0007470700000000 ] - [ 0.0003592900000000, 0.0001628400000000, -0.0007563500000000 ] - [ -0.0005236600000000, 0.0003859500000000, -0.0008020300000000 ] - [ 0.0003884000000000, 0.0000420800000000, -0.0003551700000000 ] - [ -0.0002141400000000, 0.0000888900000000, -0.0009035600000000 ] - [ 0.0001452000000000, -0.0000100700000000, -0.0007753100000000 ] - [ 0.0015016800000000, -0.0011028100000000, 0.0004649900000000 ] - [ 0.0010869500000000, 0.0028043200000000, -0.0008247200000000 ] - [ 0.0011207100000000, 0.0010932900000000, 0.0000209100000000 ] - [ 0.0002278900000000, -0.0007168100000000, -0.0000527000000000 ] - [ 0.0005098000000000, -0.0000412500000000, -0.0000224700000000 ] - [ 0.0001371700000000, 0.0002123500000000, -0.0002157500000000 ] - [ 0.0005075000000000, 0.0003252100000000, -0.0001500800000000 ] - [ 0.0001103500000000, -0.0001221600000000, -0.0000148400000000 ] - [ -0.0037795300000000, -0.0023341000000000, 0.0048919200000000 ] - [ 0.0011766300000000, 0.0006438100000000, -0.0003644200000000 ] - [ -0.0006242300000000, 0.0001282300000000, -0.0000318800000000 ] - [ -0.0001635000000000, 0.0000848000000000, 0.0001132200000000 ] - [ -0.0002975700000000, 0.0001043100000000, -0.0014699900000000 ] - [ 0.0003100600000000, -0.0000242300000000, 0.0008538600000000 ] - [ -0.0005085900000000, 0.0002231000000000, 0.0000297500000000 ] - [ -0.0002346100000000, 0.0001163000000000, 0.0002004200000000 ] - [ -0.0042096500000000, -0.0016409200000000, -0.0006951800000000 ] - [ 0.0014474600000000, -0.0000380700000000, 0.0008842100000000 ] - [ -0.0007044100000000, -0.0004892300000000, 0.0003065600000000 ] - [ -0.0001439800000000, -0.0001530300000000, 0.0001601600000000 ] - [ -0.0010502500000000, 0.0002519300000000, 0.0006116600000000 ] - [ 0.0001636100000000, -0.0001089800000000, 0.0003196900000000 ] - [ -0.0004879200000000, -0.0002199700000000, 0.0000675100000000 ] - [ -0.0002338100000000, -0.0001938300000000, 0.0001441600000000 ] - [ 0.0005614700000000, -0.0005138300000000, 0.0002001800000000 ] - [ 0.0005512200000000, 0.0001378100000000, -0.0005538000000000 ] - [ 0.0004786600000000, 0.0004248200000000, 0.0003167300000000 ] - [ 0.0001895200000000, -0.0006807000000000, -0.0004814400000000 ] - [ 0.0011717800000000, -0.0009792700000000, -0.0006559800000000 ] - [ -0.0005946200000000, 0.0011932100000000, 0.0005543400000000 ] - [ 0.0007693600000000, 0.0002178600000000, -0.0002651700000000 ] - [ 0.0004286300000000, -0.0011179000000000, -0.0000035900000000 ] - [ 0.0017088900000000, -0.0031172700000000, 0.0068820600000000 ] - [ -0.0015387700000000, 0.0006524500000000, -0.0006555100000000 ] - [ 0.0003782500000000, 0.0006496100000000, 0.0002819200000000 ] - [ -0.0008198200000000, 0.0003472800000000, -0.0001227500000000 ] - [ 0.0039504200000000, -0.0012867700000000, 0.0006940100000000 ] - [ -0.0014593300000000, 0.0004136700000000, -0.0001257000000000 ] - [ 0.0005393300000000, 0.0005644200000000, 0.0001631000000000 ] - [ -0.0007215000000000, 0.0004139300000000, 0.0000855600000000 ] - [ -0.0028920900000000, -0.0033327300000000, -0.0053629900000000 ] - [ -0.0029857500000000, 0.0024129500000000, 0.0016672300000000 ] - [ 0.0003515600000000, 0.0009969900000000, -0.0004834500000000 ] - [ -0.0001592900000000, -0.0004227500000000, 0.0002313100000000 ] - [ -0.0003368800000000, -0.0002519600000000, 0.0007560800000000 ] - [ -0.0008604400000000, 0.0014264700000000, -0.0020141300000000 ] - [ 0.0001501500000000, 0.0006573800000000, 0.0001285200000000 ] - [ 0.0001927600000000, 0.0001202100000000, -0.0003222500000000 ] - [ -0.0192117200000000, 0.0043294000000000, 0.0066814000000000 ] - [ -0.0161859300000000, -0.0037967000000000, -0.0062324400000000 ] - [ 0.0001225600000000, -0.0006509900000000, 0.0000962400000000 ] - [ 0.0001404500000000, -0.0000106800000000, -0.0001421500000000 ] - [ -0.0001129800000000, -0.0000557100000000, -0.0012853000000000 ] - [ -0.0002391100000000, -0.0007773200000000, 0.0001656100000000 ] - [ 0.0003187000000000, -0.0004982700000000, -0.0001580300000000 ] - [ 0.0000525400000000, -0.0002073300000000, -0.0000278100000000 ] - [ 0.0027090800000000, -0.0012161500000000, -0.0007528800000000 ] - [ -0.0013674000000000, -0.0003031800000000, 0.0001444000000000 ] - [ 0.0072983000000000, 0.0105749900000000, -0.0006932400000000 ] - [ -0.0021954600000000, -0.0007682800000000, -0.0000704900000000 ] - [ 0.0002167600000000, -0.0004765000000000, 0.0004389000000000 ] - [ -0.0005759400000000, -0.0003169300000000, -0.0001350600000000 ] - [ 0.0006107700000000, -0.0000644600000000, 0.0005657700000000 ] - [ -0.0008433600000000, -0.0005065000000000, -0.0003593000000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0046797600000000, -0.0787427700000000, -0.0078401300000000 ] - [ 0.0003637900000000, 0.0000071500000000, 0.0006949600000000 ] - [ 0.0003121000000000, 0.0007256800000000, 0.0007932700000000 ] - [ 0.0003903500000000, 0.0003350500000000, 0.0007471500000000 ] - [ 0.0004355800000000, 0.0000035400000000, 0.0007916400000000 ] - [ 0.0003877000000000, 0.0000771900000000, 0.0007371200000000 ] - [ 0.0003764400000000, 0.0003476800000000, 0.0007247200000000 ] - [ 0.0003853200000000, 0.0002830900000000, 0.0007274800000000 ] - [ -0.0030661400000000, 0.0012229800000000, -0.0044634800000000 ] - [ -0.0002148500000000, -0.0005534800000000, -0.0008345700000000 ] - [ -0.0002092500000000, 0.0002127100000000, -0.0006015000000000 ] - [ -0.0005269700000000, -0.0000108500000000, -0.0006689500000000 ] - [ -0.0005810500000000, -0.0003103000000000, -0.0005727300000000 ] - [ -0.0001953400000000, -0.0004731000000000, -0.0005901400000000 ] - [ -0.0003308600000000, -0.0000603800000000, -0.0007761500000000 ] - [ -0.0004987800000000, -0.0000043200000000, -0.0008760700000000 ] - [ 0.0001691700000000, -0.0003168500000000, 0.0022169800000000 ] - [ 0.0004187100000000, -0.0002191900000000, 0.0007871800000000 ] - [ 0.0005027700000000, 0.0002044600000000, 0.0005873100000000 ] - [ 0.0003809200000000, -0.0000948800000000, 0.0007230300000000 ] - [ 0.0005546100000000, -0.0003144600000000, -0.0011145600000000 ] - [ 0.0003169200000000, -0.0002196300000000, 0.0006922300000000 ] - [ 0.0003596100000000, 0.0002067700000000, 0.0009325400000000 ] - [ 0.0004061800000000, -0.0000951200000000, 0.0007695500000000 ] - [ -0.0012805400000000, 0.0011581200000000, -0.0004119700000000 ] - [ -0.0000208700000000, 0.0002307700000000, -0.0006208700000000 ] - [ 0.0002393900000000, 0.0011604800000000, -0.0010239500000000 ] - [ -0.0006523600000000, 0.0002289700000000, -0.0007819000000000 ] - [ -0.0004991200000000, 0.0001538200000000, -0.0010046500000000 ] - [ -0.0002954000000000, 0.0001883500000000, -0.0007097300000000 ] - [ -0.0003303700000000, 0.0001530100000000, -0.0004883400000000 ] - [ -0.0004218000000000, 0.0001876900000000, -0.0007312800000000 ] - [ -0.0000290500000000, -0.0016077100000000, 0.0028601700000000 ] - [ -0.0000159300000000, -0.0000098700000000, 0.0009574200000000 ] - [ 0.0001668200000000, -0.0015145800000000, -0.0010003800000000 ] - [ 0.0001698500000000, -0.0001508600000000, 0.0007450700000000 ] - [ 0.0003887800000000, -0.0005065300000000, -0.0001638100000000 ] - [ -0.0002689800000000, -0.0000078600000000, 0.0006965300000000 ] - [ -0.0000574200000000, -0.0003297300000000, 0.0014870100000000 ] - [ 0.0003646100000000, -0.0001606900000000, 0.0008964300000000 ] - [ -0.0069546800000000, 0.0232565400000000, 0.0065010900000000 ] - [ 0.0000934300000000, 0.0005063600000000, 0.0007226300000000 ] - [ -0.0007549900000000, -0.0020058700000000, 0.0014071700000000 ] - [ 0.0000645800000000, -0.0002507600000000, 0.0009221300000000 ] - [ 0.0001436900000000, 0.0003285800000000, 0.0010006900000000 ] - [ 0.0000487900000000, 0.0002597400000000, 0.0008329100000000 ] - [ 0.0000083500000000, -0.0002130800000000, 0.0006711600000000 ] - [ -0.0000196300000000, -0.0001115600000000, 0.0008133900000000 ] - [ 0.0006618400000000, 0.0043396300000000, -0.0000888400000000 ] - [ 0.0001610000000000, 0.0003560500000000, -0.0010508200000000 ] - [ -0.0001848100000000, -0.0009157300000000, -0.0007639000000000 ] - [ -0.0002263300000000, -0.0004910800000000, -0.0007777100000000 ] - [ 0.0003798900000000, 0.0015460000000000, -0.0008447300000000 ] - [ 0.0005243000000000, 0.0004420100000000, -0.0007022500000000 ] - [ -0.0001657700000000, -0.0005721000000000, -0.0007725600000000 ] - [ -0.0001814200000000, -0.0004808300000000, -0.0007609000000000 ] - [ 0.0053199900000000, 0.0150350200000000, -0.0018576100000000 ] - [ 0.0001727200000000, 0.0003392300000000, -0.0006578200000000 ] - [ 0.0007017800000000, -0.0015522200000000, -0.0008037700000000 ] - [ -0.0000751700000000, -0.0003987800000000, -0.0009327000000000 ] - [ -0.0001781600000000, 0.0003851100000000, -0.0007999000000000 ] - [ -0.0000765200000000, 0.0002584800000000, -0.0006398900000000 ] - [ 0.0001339100000000, -0.0003042300000000, -0.0007579700000000 ] - [ -0.0000635900000000, -0.0001507700000000, -0.0009780600000000 ] - [ 0.0020692900000000, 0.0000555500000000, 0.0003310000000000 ] - [ -0.0019260800000000, 0.0001804200000000, 0.0007679700000000 ] - [ -0.0001846800000000, -0.0005917000000000, -0.0003436300000000 ] - [ 0.0016261000000000, -0.0009499700000000, -0.0007581700000000 ] - [ 0.0004552600000000, 0.0002460100000000, -0.0000808200000000 ] - [ -0.0000047400000000, -0.0000206700000000, -0.0007833800000000 ] - [ 0.0003514800000000, 0.0000972500000000, -0.0001271900000000 ] - [ 0.0002879300000000, -0.0000388300000000, 0.0001619900000000 ] - [ 0.0018390800000000, 0.0063950100000000, 0.0031040100000000 ] - [ -0.0001903600000000, 0.0008917900000000, 0.0000947800000000 ] - [ -0.0004990600000000, -0.0010859900000000, -0.0003405000000000 ] - [ -0.0003979800000000, -0.0002106900000000, 0.0001100900000000 ] - [ -0.0003452400000000, 0.0006763700000000, -0.0003082700000000 ] - [ -0.0005030300000000, 0.0007766500000000, -0.0002430700000000 ] - [ -0.0003632900000000, -0.0003808600000000, 0.0001574700000000 ] - [ -0.0002842600000000, -0.0001735500000000, 0.0002371200000000 ] - [ 0.0012444600000000, 0.0077644300000000, -0.0003811600000000 ] - [ -0.0011250200000000, 0.0009251100000000, 0.0000226100000000 ] - [ -0.0007881600000000, -0.0016243600000000, 0.0005300000000000 ] - [ -0.0001890400000000, -0.0007155600000000, 0.0000595800000000 ] - [ -0.0006837900000000, 0.0008118300000000, 0.0003517400000000 ] - [ -0.0003146500000000, 0.0000261100000000, 0.0001103400000000 ] - [ -0.0003007500000000, -0.0006645500000000, 0.0000785200000000 ] - [ -0.0003041600000000, -0.0004285800000000, 0.0001223000000000 ] - [ 0.0006943900000000, 0.0000248100000000, 0.0002292400000000 ] - [ 0.0001283700000000, -0.0000549200000000, 0.0001377800000000 ] - [ 0.0000784900000000, -0.0007315100000000, -0.0005273100000000 ] - [ 0.0004209600000000, -0.0004116700000000, -0.0003850400000000 ] - [ 0.0009417400000000, 0.0001629700000000, -0.0001960000000000 ] - [ -0.0012508900000000, -0.0005348300000000, -0.0014794300000000 ] - [ 0.0000283600000000, -0.0006131000000000, 0.0001029600000000 ] - [ 0.0010829000000000, -0.0011853000000000, 0.0010673900000000 ] - [ 0.0032808900000000, -0.0013632300000000, -0.0053515000000000 ] - [ -0.0005318200000000, -0.0004943400000000, -0.0001557900000000 ] - [ -0.0004851000000000, 0.0019206400000000, 0.0005023900000000 ] - [ 0.0000238400000000, 0.0009913100000000, 0.0002208700000000 ] - [ 0.0016051400000000, -0.0018807100000000, 0.0077148400000000 ] - [ -0.0003728600000000, -0.0001839400000000, 0.0001184100000000 ] - [ -0.0002324900000000, 0.0015641200000000, -0.0005086500000000 ] - [ -0.0001522400000000, 0.0008495300000000, -0.0000012800000000 ] - [ 0.0035131600000000, 0.0007493200000000, 0.0046797100000000 ] - [ -0.0009669500000000, 0.0005746500000000, 0.0007583100000000 ] - [ -0.0007560100000000, 0.0015999200000000, -0.0007444600000000 ] - [ 0.0007091300000000, 0.0012412600000000, -0.0004971600000000 ] - [ 0.0005745800000000, -0.0000460700000000, -0.0006209900000000 ] - [ -0.0005070800000000, 0.0006329200000000, -0.0013641600000000 ] - [ -0.0002093500000000, 0.0008983500000000, -0.0000193100000000 ] - [ 0.0005090300000000, 0.0011726000000000, 0.0004439600000000 ] - [ -0.0044961500000000, -0.0083161200000000, 0.0002336000000000 ] - [ 0.0033187700000000, -0.0050244700000000, 0.0007603100000000 ] - [ 0.0004040000000000, 0.0010461000000000, -0.0000307900000000 ] - [ 0.0002255700000000, 0.0009535800000000, -0.0000529600000000 ] - [ -0.0000457300000000, -0.0007979100000000, -0.0003478700000000 ] - [ 0.0002397700000000, -0.0011225600000000, 0.0000786400000000 ] - [ 0.0001709100000000, 0.0002345900000000, -0.0000228000000000 ] - [ 0.0001745600000000, 0.0001886900000000, -0.0000886200000000 ] - [ 0.0028809300000000, 0.0088093000000000, 0.0000911200000000 ] - [ -0.0005685900000000, -0.0001117800000000, 0.0002533600000000 ] - [ -0.0115167400000000, 0.0279134200000000, -0.0023959300000000 ] - [ 0.0005288600000000, -0.0002038700000000, 0.0000061500000000 ] - [ -0.0001056200000000, -0.0000897100000000, 0.0002848200000000 ] - [ -0.0002224800000000, -0.0002995600000000, 0.0000524400000000 ] - [ -0.0002093000000000, -0.0005710100000000, 0.0000389300000000 ] - [ -0.0001817700000000, -0.0004427700000000, 0.0001671400000000 ]- atom: 1 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0048502900000000, 0.0794544400000000, 0.0100057500000000 ] - [ 0.0004110600000000, 0.0003601000000000, 0.0007809600000000 ] - [ 0.0004614000000000, -0.0003584400000000, 0.0006832300000000 ] - [ 0.0003833700000000, 0.0000298500000000, 0.0007287700000000 ] - [ 0.0003392200000000, 0.0003626100000000, 0.0006831600000000 ] - [ 0.0003866700000000, 0.0002891200000000, 0.0007379700000000 ] - [ 0.0003995500000000, 0.0000187100000000, 0.0007508600000000 ] - [ 0.0003900900000000, 0.0000831200000000, 0.0007467900000000 ] - [ 0.0023184500000000, -0.0015861900000000, 0.0030213200000000 ] - [ -0.0005623300000000, 0.0001888500000000, -0.0006384600000000 ] - [ -0.0005602200000000, -0.0005804000000000, -0.0008734900000000 ] - [ -0.0002503200000000, -0.0003583200000000, -0.0008051500000000 ] - [ -0.0001951800000000, -0.0000574000000000, -0.0009020900000000 ] - [ -0.0005795100000000, 0.0001068600000000, -0.0008866700000000 ] - [ -0.0004443000000000, -0.0003082200000000, -0.0006979200000000 ] - [ -0.0002778600000000, -0.0003645400000000, -0.0006009800000000 ] - [ 0.0006027800000000, -0.0000571700000000, -0.0007392400000000 ] - [ 0.0003552100000000, -0.0001433800000000, 0.0006871600000000 ] - [ 0.0002705200000000, -0.0005683800000000, 0.0008903900000000 ] - [ 0.0003942500000000, -0.0002668300000000, 0.0007524100000000 ] - [ 0.0002200000000000, -0.0000542000000000, 0.0025893800000000 ] - [ 0.0004570300000000, -0.0001433800000000, 0.0007847000000000 ] - [ 0.0004169200000000, -0.0005668000000000, 0.0005414300000000 ] - [ 0.0003665500000000, -0.0002668500000000, 0.0007055800000000 ] - [ 0.0005062000000000, -0.0008031700000000, -0.0010711700000000 ] - [ -0.0007557900000000, 0.0001304400000000, -0.0008558300000000 ] - [ -0.0010012400000000, -0.0008010900000000, -0.0004511000000000 ] - [ -0.0001255100000000, 0.0001279200000000, -0.0006930200000000 ] - [ -0.0002746500000000, 0.0002075600000000, -0.0004669900000000 ] - [ -0.0004800100000000, 0.0001718600000000, -0.0007651600000000 ] - [ -0.0004444000000000, 0.0002063300000000, -0.0009844300000000 ] - [ -0.0003525500000000, 0.0001719400000000, -0.0007445300000000 ] - [ 0.0001127400000000, 0.0015084900000000, -0.0012108800000000 ] - [ 0.0001035500000000, -0.0001066900000000, 0.0007109100000000 ] - [ -0.0000855800000000, 0.0013910700000000, 0.0026480400000000 ] - [ -0.0000885500000000, 0.0000392100000000, 0.0009247600000000 ] - [ -0.0003028600000000, 0.0003867300000000, 0.0018237900000000 ] - [ 0.0003572300000000, -0.0001117600000000, 0.0009750400000000 ] - [ 0.0001388600000000, 0.0002180700000000, 0.0001822900000000 ] - [ -0.0002782100000000, 0.0000483500000000, 0.0007733900000000 ] - [ 0.0076294600000000, -0.0244375800000000, -0.0054618200000000 ] - [ -0.0000093800000000, -0.0003978900000000, 0.0009492100000000 ] - [ 0.0008210100000000, 0.0021055500000000, 0.0002722100000000 ] - [ 0.0000233300000000, 0.0003687900000000, 0.0007489100000000 ] - [ -0.0000620500000000, -0.0002171000000000, 0.0006689700000000 ] - [ 0.0000349700000000, -0.0001458100000000, 0.0008375100000000 ] - [ 0.0000764500000000, 0.0003285100000000, 0.0009935100000000 ] - [ 0.0001054700000000, 0.0002288900000000, 0.0008570400000000 ] - [ -0.0007362500000000, -0.0044614800000000, -0.0015456000000000 ] - [ -0.0002454600000000, -0.0004760400000000, -0.0006180800000000 ] - [ 0.0000975400000000, 0.0007983800000000, -0.0009088500000000 ] - [ 0.0001455100000000, 0.0003753000000000, -0.0008930500000000 ] - [ -0.0004623800000000, -0.0016668500000000, -0.0008276100000000 ] - [ -0.0006089300000000, -0.0005622700000000, -0.0009713700000000 ] - [ 0.0000789600000000, 0.0004548800000000, -0.0008948200000000 ] - [ 0.0000986700000000, 0.0003644100000000, -0.0009067700000000 ] - [ -0.0047948500000000, -0.0143892400000000, 0.0000869900000000 ] - [ -0.0002617000000000, -0.0002211800000000, -0.0010125800000000 ] - [ -0.0007916900000000, 0.0016639600000000, -0.0008594000000000 ] - [ -0.0000054000000000, 0.0005146500000000, -0.0007372600000000 ] - [ 0.0000914000000000, -0.0002686500000000, -0.0008686800000000 ] - [ -0.0000076000000000, -0.0001448500000000, -0.0010319000000000 ] - [ -0.0002181400000000, 0.0004182100000000, -0.0009149100000000 ] - [ -0.0000204500000000, 0.0002630700000000, -0.0006894400000000 ] - [ -0.0013657100000000, 0.0002997000000000, -0.0005695200000000 ] - [ 0.0026615400000000, 0.0001796400000000, -0.0010152200000000 ] - [ 0.0008968700000000, 0.0009615700000000, 0.0001095200000000 ] - [ -0.0008932700000000, 0.0013045500000000, 0.0005093200000000 ] - [ 0.0002568500000000, 0.0001086600000000, -0.0001577100000000 ] - [ 0.0007157900000000, 0.0003780100000000, 0.0005470300000000 ] - [ 0.0003596100000000, 0.0002627100000000, -0.0001129700000000 ] - [ 0.0004234800000000, 0.0004007100000000, -0.0003990000000000 ] - [ -0.0025803900000000, -0.0059716300000000, -0.0029122500000000 ] - [ -0.0005195400000000, -0.0005350900000000, 0.0001434100000000 ] - [ -0.0002125000000000, 0.0014450300000000, 0.0005841300000000 ] - [ -0.0003119800000000, 0.0005689400000000, 0.0001303100000000 ] - [ -0.0003687600000000, -0.0003192000000000, 0.0005535900000000 ] - [ -0.0002054700000000, -0.0004182300000000, 0.0004835600000000 ] - [ -0.0003474900000000, 0.0007389000000000, 0.0000771300000000 ] - [ -0.0004294900000000, 0.0005316200000000, 0.0000012000000000 ] - [ -0.0020382700000000, -0.0080809000000000, 0.0006673300000000 ] - [ 0.0004159200000000, -0.0012879000000000, 0.0002189700000000 ] - [ 0.0000795600000000, 0.0012663900000000, -0.0002910600000000 ] - [ -0.0005237600000000, 0.0003569100000000, 0.0001798100000000 ] - [ -0.0000274000000000, -0.0011746900000000, -0.0001165800000000 ] - [ -0.0003956200000000, -0.0003847700000000, 0.0001289700000000 ] - [ -0.0004132700000000, 0.0003034800000000, 0.0001612900000000 ] - [ -0.0004068500000000, 0.0000685400000000, 0.0001166600000000 ] - [ 0.0000160800000000, -0.0003890700000000, -0.0004705300000000 ] - [ 0.0005835600000000, -0.0003076600000000, -0.0003802200000000 ] - [ 0.0006293900000000, 0.0003744500000000, 0.0002873900000000 ] - [ 0.0002931500000000, 0.0000567900000000, 0.0001453800000000 ] - [ -0.0002285900000000, -0.0005250500000000, -0.0000429400000000 ] - [ 0.0019695700000000, 0.0001748100000000, 0.0012522700000000 ] - [ 0.0006853700000000, 0.0002583100000000, -0.0003428600000000 ] - [ -0.0003586500000000, 0.0008241800000000, -0.0012851100000000 ] - [ -0.0036542700000000, 0.0021929100000000, 0.0055443500000000 ] - [ 0.0001644500000000, 0.0012752000000000, 0.0003280000000000 ] - [ 0.0001136100000000, -0.0011430200000000, -0.0003212600000000 ] - [ -0.0003908500000000, -0.0002195500000000, -0.0000505000000000 ] - [ -0.0019611500000000, 0.0026824100000000, -0.0075422400000000 ] - [ 0.0000040800000000, 0.0009629000000000, 0.0000555400000000 ] - [ -0.0001292600000000, -0.0007889100000000, 0.0006710200000000 ] - [ -0.0002186400000000, -0.0000795400000000, 0.0001734500000000 ] - [ -0.0031277700000000, 0.0000061100000000, -0.0048552100000000 ] - [ 0.0013393700000000, 0.0001835800000000, -0.0009315600000000 ] - [ 0.0011352900000000, -0.0008287300000000, 0.0005751100000000 ] - [ -0.0003492700000000, -0.0004690200000000, 0.0003314800000000 ] - [ -0.0002096100000000, 0.0008173300000000, 0.0004548700000000 ] - [ 0.0008779100000000, 0.0001318700000000, 0.0011968100000000 ] - [ 0.0005724100000000, -0.0001218800000000, -0.0001532600000000 ] - [ -0.0001402300000000, -0.0003986500000000, -0.0006221000000000 ] - [ 0.0047862400000000, 0.0075871700000000, -0.0003865000000000 ] - [ -0.0028973500000000, 0.0042990700000000, -0.0009122000000000 ] - [ -0.0000294900000000, -0.0018261700000000, -0.0001421100000000 ] - [ 0.0001362700000000, -0.0017308200000000, -0.0001201300000000 ] - [ 0.0004092000000000, 0.0000246700000000, 0.0001671200000000 ] - [ 0.0001288800000000, 0.0003498400000000, -0.0002513400000000 ] - [ 0.0001971200000000, -0.0010099700000000, -0.0001448100000000 ] - [ 0.0001917600000000, -0.0009638400000000, -0.0000819700000000 ] - [ -0.0032575100000000, -0.0096947000000000, 0.0000539700000000 ] - [ 0.0002000300000000, -0.0006604100000000, -0.0000815900000000 ] - [ 0.0109372800000000, -0.0282515400000000, 0.0025146700000000 ] - [ -0.0009021900000000, -0.0005790300000000, 0.0001662200000000 ] - [ -0.0002592000000000, -0.0006860200000000, -0.0001076400000000 ] - [ -0.0001450200000000, -0.0004762400000000, 0.0001178200000000 ] - [ -0.0001571600000000, -0.0002119100000000, 0.0001348900000000 ] - [ -0.0001854300000000, -0.0003369000000000, 0.0000046100000000 ]- atom: 1 displacement: [ -0.0022613042291234, 0.0000000000000000, 0.0097409703409542 ] forces: - [ 0.0255445900000000, -0.0094444500000000, -0.0227259600000000 ] - [ 0.0002580500000000, 0.0001474700000000, 0.0005710000000000 ] - [ 0.0004209900000000, 0.0002535200000000, 0.0005694900000000 ] - [ 0.0003750800000000, 0.0001909400000000, 0.0006732900000000 ] - [ 0.0002051500000000, 0.0002252700000000, 0.0014298200000000 ] - [ 0.0005588700000000, 0.0001835100000000, 0.0009525000000000 ] - [ 0.0003589000000000, 0.0001725700000000, 0.0008602800000000 ] - [ 0.0004122700000000, 0.0001741700000000, 0.0008100300000000 ] - [ 0.0020504200000000, -0.0032257300000000, -0.0002061200000000 ] - [ -0.0007015000000000, -0.0003175100000000, -0.0007811500000000 ] - [ -0.0002527500000000, -0.0000908500000000, -0.0009275800000000 ] - [ -0.0004255300000000, -0.0000861500000000, -0.0008003200000000 ] - [ -0.0005853900000000, 0.0000186200000000, -0.0002917600000000 ] - [ -0.0001934900000000, -0.0000820100000000, -0.0004957300000000 ] - [ -0.0004548200000000, -0.0002338100000000, -0.0006466400000000 ] - [ -0.0003136000000000, -0.0002927500000000, -0.0006376500000000 ] - [ -0.0004953800000000, 0.0016735000000000, 0.0032658000000000 ] - [ 0.0003927600000000, -0.0001508400000000, 0.0007201100000000 ] - [ 0.0002917500000000, -0.0003779900000000, 0.0007803300000000 ] - [ 0.0003911800000000, -0.0002065700000000, 0.0007378200000000 ] - [ -0.0004764000000000, -0.0016546300000000, 0.0032358400000000 ] - [ 0.0004767000000000, -0.0002217500000000, 0.0007408900000000 ] - [ 0.0003916800000000, -0.0000061200000000, 0.0008048400000000 ] - [ 0.0004023500000000, -0.0001682100000000, 0.0007406000000000 ] - [ -0.0009171700000000, 0.0006001400000000, -0.0006304200000000 ] - [ -0.0003026500000000, 0.0001646800000000, -0.0010513600000000 ] - [ -0.0007834600000000, -0.0003426500000000, -0.0005998500000000 ] - [ -0.0002147800000000, 0.0001491500000000, -0.0010310000000000 ] - [ -0.0003381200000000, -0.0000497700000000, -0.0005129900000000 ] - [ -0.0004300000000000, 0.0001654600000000, -0.0005279300000000 ] - [ -0.0003349200000000, 0.0004186100000000, -0.0005118800000000 ] - [ -0.0004348300000000, 0.0001747200000000, -0.0005284100000000 ] - [ -0.0004213500000000, 0.0018766100000000, 0.0015933700000000 ] - [ 0.0002248700000000, 0.0000861800000000, 0.0010392200000000 ] - [ -0.0001541700000000, -0.0018301800000000, 0.0014525300000000 ] - [ 0.0005755300000000, -0.0003844300000000, 0.0010255800000000 ] - [ 0.0006601400000000, -0.0008827700000000, 0.0000193100000000 ] - [ -0.0002265500000000, -0.0001619800000000, 0.0005690100000000 ] - [ 0.0003459700000000, 0.0003751400000000, 0.0001760200000000 ] - [ -0.0005040300000000, 0.0001683500000000, 0.0007204100000000 ] - [ -0.0055072500000000, 0.0061014300000000, 0.0102284400000000 ] - [ 0.0000163000000000, -0.0000519700000000, 0.0010295800000000 ] - [ -0.0001106300000000, 0.0001665900000000, 0.0010304100000000 ] - [ 0.0000286300000000, 0.0000251600000000, 0.0009979600000000 ] - [ 0.0003727900000000, 0.0006679500000000, -0.0007153700000000 ] - [ -0.0000958800000000, 0.0000923200000000, 0.0005941400000000 ] - [ 0.0001053200000000, 0.0000302300000000, 0.0005505200000000 ] - [ -0.0000391800000000, 0.0000417700000000, 0.0006828700000000 ] - [ -0.0047493400000000, -0.0013268900000000, -0.0101368000000000 ] - [ 0.0004950600000000, 0.0001581400000000, -0.0011452100000000 ] - [ -0.0001510800000000, -0.0000826700000000, -0.0008026000000000 ] - [ 0.0000420500000000, -0.0000106100000000, -0.0008888000000000 ] - [ 0.0017977000000000, 0.0001413800000000, -0.0025442100000000 ] - [ -0.0011202800000000, -0.0005570300000000, -0.0007209500000000 ] - [ 0.0001072400000000, -0.0000272100000000, -0.0008820800000000 ] - [ -0.0001744400000000, -0.0000516400000000, -0.0008084800000000 ] - [ -0.0039512500000000, -0.0011568000000000, 0.0068779200000000 ] - [ 0.0006240900000000, 0.0000520900000000, 0.0001667300000000 ] - [ 0.0002058900000000, -0.0005868600000000, -0.0003794900000000 ] - [ -0.0000177200000000, 0.0001902600000000, -0.0005740800000000 ] - [ 0.0003245800000000, -0.0004526900000000, -0.0022682900000000 ] - [ -0.0003600200000000, -0.0002319200000000, -0.0018049000000000 ] - [ -0.0000068100000000, 0.0001639400000000, -0.0011623200000000 ] - [ -0.0001462900000000, 0.0000385000000000, -0.0010944800000000 ] - [ 0.0006776400000000, 0.0000570100000000, 0.0009551900000000 ] - [ 0.0011596000000000, 0.0016917600000000, 0.0011577000000000 ] - [ 0.0004765900000000, 0.0001012600000000, 0.0005003300000000 ] - [ 0.0000994600000000, -0.0003966400000000, 0.0004974600000000 ] - [ 0.0002347600000000, 0.0007161300000000, -0.0008865500000000 ] - [ 0.0000379100000000, -0.0002569900000000, -0.0012042100000000 ] - [ 0.0003881700000000, 0.0002550800000000, -0.0004352000000000 ] - [ 0.0006125900000000, 0.0005348600000000, -0.0006166000000000 ] - [ -0.0070540200000000, 0.0034492400000000, 0.0000912900000000 ] - [ 0.0003567900000000, 0.0006557100000000, -0.0000128400000000 ] - [ -0.0004327700000000, -0.0000102200000000, 0.0000874800000000 ] - [ -0.0002879100000000, 0.0001540400000000, 0.0001789600000000 ] - [ 0.0005773200000000, -0.0002248500000000, -0.0014241400000000 ] - [ -0.0013279300000000, -0.0004244900000000, -0.0001799500000000 ] - [ -0.0003077800000000, 0.0002046000000000, -0.0000442700000000 ] - [ -0.0004166100000000, 0.0002498800000000, 0.0000376900000000 ] - [ -0.0000843100000000, -0.0007408200000000, 0.0061534200000000 ] - [ -0.0001685100000000, -0.0000481500000000, 0.0012331400000000 ] - [ -0.0005237500000000, -0.0004878300000000, 0.0006982100000000 ] - [ -0.0003842600000000, -0.0001533000000000, 0.0003694300000000 ] - [ -0.0002192400000000, 0.0000125700000000, -0.0016493500000000 ] - [ -0.0006992200000000, -0.0005881200000000, -0.0007669600000000 ] - [ -0.0002909800000000, -0.0001291600000000, -0.0002032500000000 ] - [ -0.0003291900000000, -0.0001556900000000, -0.0000926400000000 ] - [ -0.0003288400000000, 0.0006401600000000, -0.0003365900000000 ] - [ 0.0012966900000000, 0.0005011100000000, -0.0008917000000000 ] - [ 0.0001839500000000, -0.0003756900000000, -0.0003477100000000 ] - [ 0.0003572900000000, -0.0005798900000000, -0.0005316500000000 ] - [ 0.0008927700000000, -0.0006887600000000, -0.0002862700000000 ] - [ -0.0009036500000000, -0.0011609400000000, -0.0000723500000000 ] - [ 0.0005070700000000, -0.0001037400000000, -0.0000381100000000 ] - [ 0.0002115200000000, 0.0008589300000000, 0.0002310600000000 ] - [ -0.0068221000000000, -0.0065859200000000, 0.0090325100000000 ] - [ 0.0003741200000000, 0.0000546300000000, -0.0002906000000000 ] - [ -0.0004034800000000, 0.0009707600000000, 0.0001300500000000 ] - [ -0.0001545400000000, 0.0005507800000000, 0.0000259400000000 ] - [ 0.0005981100000000, 0.0066640900000000, 0.0112506000000000 ] - [ -0.0001322000000000, 0.0005528300000000, 0.0004625700000000 ] - [ -0.0003342500000000, -0.0000413000000000, 0.0002824700000000 ] - [ -0.0001330600000000, 0.0002781100000000, 0.0001351700000000 ] - [ 0.0042190700000000, 0.0047840000000000, -0.0019332200000000 ] - [ -0.0023808800000000, 0.0020698100000000, 0.0007766200000000 ] - [ 0.0006374000000000, -0.0000255500000000, -0.0008221500000000 ] - [ -0.0000395500000000, -0.0002339900000000, -0.0002636200000000 ] - [ -0.0005241800000000, -0.0002312700000000, 0.0009108100000000 ] - [ 0.0019220400000000, -0.0007409900000000, 0.0025375300000000 ] - [ -0.0001591300000000, 0.0005339000000000, 0.0003817200000000 ] - [ 0.0004226100000000, 0.0007988700000000, 0.0003610400000000 ] - [ -0.0106686300000000, 0.0009983700000000, -0.0013516600000000 ] - [ 0.0024502300000000, -0.0001081300000000, -0.0065389400000000 ] - [ -0.0000549500000000, -0.0003291800000000, -0.0002893900000000 ] - [ 0.0004546900000000, -0.0004457200000000, -0.0005692000000000 ] - [ 0.0015592500000000, -0.0008316300000000, 0.0034700300000000 ] - [ -0.0001439400000000, -0.0002998300000000, 0.0012831800000000 ] - [ 0.0002253900000000, -0.0003487900000000, 0.0002128200000000 ] - [ 0.0001069800000000, -0.0003784300000000, 0.0003488100000000 ] - [ 0.0014249800000000, 0.0007218100000000, -0.0027382700000000 ] - [ -0.0004752000000000, -0.0002752500000000, -0.0003241600000000 ] - [ 0.0020602000000000, 0.0001607100000000, -0.0089160900000000 ] - [ -0.0006327300000000, -0.0004752100000000, -0.0004161100000000 ] - [ -0.0004840900000000, -0.0007454600000000, 0.0012335800000000 ] - [ 0.0001452700000000, -0.0005883400000000, 0.0005567100000000 ] - [ -0.0006067900000000, -0.0002082900000000, 0.0013956400000000 ] - [ 0.0001723100000000, -0.0001434300000000, 0.0006827400000000 ]- atom: 1 displacement: [ 0.0022613042291234, 0.0000000000000000, -0.0097409703409542 ] forces: - [ -0.0244792900000000, 0.0100890300000000, 0.0242674600000000 ] - [ 0.0005176800000000, 0.0002209800000000, 0.0009020200000000 ] - [ 0.0003552800000000, 0.0001126500000000, 0.0009027600000000 ] - [ 0.0003993500000000, 0.0001746800000000, 0.0008017500000000 ] - [ 0.0005668800000000, 0.0001419400000000, 0.0000433100000000 ] - [ 0.0002192700000000, 0.0001832700000000, 0.0005214200000000 ] - [ 0.0004189100000000, 0.0001945100000000, 0.0006119400000000 ] - [ 0.0003638800000000, 0.0001929500000000, 0.0006636600000000 ] - [ -0.0028091800000000, 0.0028469400000000, -0.0012821700000000 ] - [ -0.0000732600000000, -0.0000478000000000, -0.0006946000000000 ] - [ -0.0005223400000000, -0.0002762500000000, -0.0005489900000000 ] - [ -0.0003498100000000, -0.0002815700000000, -0.0006739600000000 ] - [ -0.0001892400000000, -0.0003895300000000, -0.0011807500000000 ] - [ -0.0005827200000000, -0.0002845200000000, -0.0009777400000000 ] - [ -0.0003223000000000, -0.0001334900000000, -0.0008245000000000 ] - [ -0.0004609600000000, -0.0000757200000000, -0.0008352100000000 ] - [ 0.0012573300000000, -0.0020108800000000, -0.0017616700000000 ] - [ 0.0003838400000000, -0.0002093700000000, 0.0007522100000000 ] - [ 0.0004818200000000, 0.0000163000000000, 0.0006947600000000 ] - [ 0.0003848300000000, -0.0001551200000000, 0.0007344800000000 ] - [ 0.0012560800000000, 0.0013223300000000, -0.0017966100000000 ] - [ 0.0002991500000000, -0.0001394200000000, 0.0007343100000000 ] - [ 0.0003832800000000, -0.0003546100000000, 0.0006707700000000 ] - [ 0.0003720300000000, -0.0001934300000000, 0.0007345300000000 ] - [ 0.0001389800000000, -0.0002380700000000, -0.0008422500000000 ] - [ -0.0004712000000000, 0.0001969600000000, -0.0004236100000000 ] - [ 0.0000072000000000, 0.0007049900000000, -0.0008698700000000 ] - [ -0.0005619800000000, 0.0002124000000000, -0.0004397800000000 ] - [ -0.0004354100000000, 0.0004080400000000, -0.0009600500000000 ] - [ -0.0003464000000000, 0.0001945900000000, -0.0009454000000000 ] - [ -0.0004414700000000, -0.0000541600000000, -0.0009605800000000 ] - [ -0.0003400500000000, 0.0001878300000000, -0.0009461600000000 ] - [ 0.0005032200000000, -0.0019784900000000, 0.0000840800000000 ] - [ -0.0001384200000000, -0.0001991200000000, 0.0006320200000000 ] - [ 0.0002420300000000, 0.0017046400000000, 0.0002235100000000 ] - [ -0.0004962100000000, 0.0002709500000000, 0.0006456400000000 ] - [ -0.0005737500000000, 0.0007714600000000, 0.0016437700000000 ] - [ 0.0003113500000000, 0.0000454600000000, 0.0011006900000000 ] - [ -0.0002602000000000, -0.0004937200000000, 0.0014906900000000 ] - [ 0.0005880900000000, -0.0002819600000000, 0.0009469300000000 ] - [ 0.0056743900000000, -0.0062551100000000, -0.0086225000000000 ] - [ 0.0000690500000000, 0.0001645500000000, 0.0006401500000000 ] - [ 0.0001956900000000, -0.0000409400000000, 0.0006389900000000 ] - [ 0.0000544400000000, 0.0000921900000000, 0.0006718000000000 ] - [ -0.0002873000000000, -0.0005466300000000, 0.0023796900000000 ] - [ 0.0001803100000000, 0.0000253100000000, 0.0010775200000000 ] - [ -0.0000195700000000, 0.0000834300000000, 0.0011183900000000 ] - [ 0.0001244900000000, 0.0000734800000000, 0.0009877400000000 ] - [ 0.0046030900000000, 0.0012046600000000, 0.0084287600000000 ] - [ -0.0005801000000000, -0.0002763600000000, -0.0005219000000000 ] - [ 0.0000658900000000, -0.0000339900000000, -0.0008673600000000 ] - [ -0.0001254800000000, -0.0001050000000000, -0.0007800900000000 ] - [ -0.0019037900000000, -0.0002575700000000, 0.0008854100000000 ] - [ 0.0010356300000000, 0.0004378900000000, -0.0009524300000000 ] - [ -0.0001913500000000, -0.0000871600000000, -0.0007881200000000 ] - [ 0.0000882500000000, -0.0000630400000000, -0.0008622200000000 ] - [ 0.0038883000000000, 0.0012975400000000, -0.0085269600000000 ] - [ -0.0007090900000000, 0.0000641200000000, -0.0018358800000000 ] - [ -0.0002890100000000, 0.0006980600000000, -0.0012858200000000 ] - [ -0.0000662200000000, -0.0000721000000000, -0.0010960200000000 ] - [ -0.0004078800000000, 0.0005624000000000, 0.0005958200000000 ] - [ 0.0002744600000000, 0.0003455900000000, 0.0001320800000000 ] - [ -0.0000774300000000, -0.0000461200000000, -0.0005091300000000 ] - [ 0.0000612500000000, 0.0000772000000000, -0.0005748600000000 ] - [ 0.0000365000000000, 0.0002993600000000, -0.0011891500000000 ] - [ -0.0004509000000000, -0.0013297300000000, -0.0013853700000000 ] - [ 0.0002354500000000, 0.0002609100000000, -0.0007321100000000 ] - [ 0.0006092700000000, 0.0007590600000000, -0.0007308400000000 ] - [ 0.0004728800000000, -0.0003522300000000, 0.0006444200000000 ] - [ 0.0006744100000000, 0.0006177600000000, 0.0009664000000000 ] - [ 0.0003212400000000, 0.0001017800000000, 0.0001950500000000 ] - [ 0.0000984500000000, -0.0001757800000000, 0.0003749400000000 ] - [ 0.0062804000000000, -0.0030346600000000, -0.0000888000000000 ] - [ -0.0010676000000000, -0.0002967600000000, 0.0002469000000000 ] - [ -0.0002784800000000, 0.0003670300000000, 0.0001504700000000 ] - [ -0.0004207000000000, 0.0002060900000000, 0.0000592400000000 ] - [ -0.0012821500000000, 0.0005782900000000, 0.0016645300000000 ] - [ 0.0006094900000000, 0.0007783800000000, 0.0004188200000000 ] - [ -0.0004030500000000, 0.0001567900000000, 0.0002826100000000 ] - [ -0.0002966200000000, 0.0001095700000000, 0.0002026600000000 ] - [ -0.0009602400000000, 0.0004966400000000, -0.0057163200000000 ] - [ -0.0005408200000000, -0.0003128200000000, -0.0009873800000000 ] - [ -0.0001865100000000, 0.0001275800000000, -0.0004548900000000 ] - [ -0.0003267500000000, -0.0002054500000000, -0.0001291400000000 ] - [ -0.0004876000000000, -0.0003736200000000, 0.0018862000000000 ] - [ -0.0000149500000000, 0.0002264500000000, 0.0010013800000000 ] - [ -0.0004211000000000, -0.0002273000000000, 0.0004408300000000 ] - [ -0.0003823800000000, -0.0002017100000000, 0.0003313400000000 ] - [ 0.0010356100000000, -0.0009925500000000, 0.0000979800000000 ] - [ -0.0005765800000000, -0.0008530500000000, 0.0006496900000000 ] - [ 0.0005249300000000, 0.0000165600000000, 0.0001080800000000 ] - [ 0.0003551500000000, 0.0002219600000000, 0.0002962200000000 ] - [ -0.0001826000000000, 0.0003296300000000, 0.0000423200000000 ] - [ 0.0016103800000000, 0.0008017200000000, -0.0001736100000000 ] - [ 0.0002068200000000, -0.0002543100000000, -0.0002046500000000 ] - [ 0.0004985000000000, -0.0012163700000000, -0.0004759100000000 ] - [ 0.0063583000000000, 0.0072766000000000, -0.0087567000000000 ] - [ -0.0007361500000000, 0.0007173800000000, 0.0004572200000000 ] - [ 0.0000324100000000, -0.0001975800000000, 0.0000410700000000 ] - [ -0.0002105100000000, 0.0002233000000000, 0.0001444700000000 ] - [ -0.0009949500000000, -0.0059934800000000, -0.0112146600000000 ] - [ -0.0002322100000000, 0.0002213200000000, -0.0002832200000000 ] - [ -0.0000319300000000, 0.0008157200000000, -0.0001044500000000 ] - [ -0.0002344900000000, 0.0004940300000000, 0.0000411000000000 ] - [ -0.0038306900000000, -0.0039897700000000, 0.0017205500000000 ] - [ 0.0027464300000000, -0.0012956400000000, -0.0009512200000000 ] - [ -0.0002651200000000, 0.0007980000000000, 0.0006456300000000 ] - [ 0.0004043100000000, 0.0010059400000000, 0.0000894700000000 ] - [ 0.0008960200000000, 0.0010161500000000, -0.0010758100000000 ] - [ -0.0015552000000000, 0.0015176900000000, -0.0027093300000000 ] - [ 0.0005243900000000, 0.0002361400000000, -0.0005528400000000 ] - [ -0.0000534100000000, -0.0000268200000000, -0.0005320100000000 ] - [ 0.0110679000000000, -0.0017769000000000, 0.0012503500000000 ] - [ -0.0020128400000000, -0.0006556900000000, 0.0063930100000000 ] - [ 0.0004196200000000, -0.0004489800000000, 0.0001166400000000 ] - [ -0.0000860100000000, -0.0003327600000000, 0.0003970500000000 ] - [ -0.0011834400000000, 0.0000538100000000, -0.0036253300000000 ] - [ 0.0005101500000000, -0.0004710000000000, -0.0014565200000000 ] - [ 0.0001413800000000, -0.0004229700000000, -0.0003844700000000 ] - [ 0.0002598400000000, -0.0003937700000000, -0.0005213500000000 ] - [ -0.0017761600000000, -0.0014583100000000, 0.0028985500000000 ] - [ 0.0001063300000000, -0.0004961400000000, 0.0004992200000000 ] - [ -0.0023778300000000, -0.0010714900000000, 0.0090897500000000 ] - [ 0.0002621600000000, -0.0002998000000000, 0.0005896200000000 ] - [ 0.0001171500000000, -0.0000349400000000, -0.0010560800000000 ] - [ -0.0005103300000000, -0.0001896400000000, -0.0003840800000000 ] - [ 0.0002371800000000, -0.0005619800000000, -0.0012214900000000 ] - [ -0.0005370300000000, -0.0006256900000000, -0.0005079600000000 ]- atom: 33 displacement: [ 0.0099999479499909, 0.0000000000000000, -0.0000322644924315 ] forces: - [ 0.0015620800000000, 0.0001138600000000, 0.0005324100000000 ] - [ -0.0002522500000000, 0.0001221800000000, 0.0007764400000000 ] - [ 0.0021794500000000, 0.0003107900000000, 0.0009469700000000 ] - [ -0.0007793800000000, 0.0003135400000000, 0.0010190700000000 ] - [ 0.0006840400000000, 0.0005356600000000, 0.0014416200000000 ] - [ 0.0000707900000000, -0.0001308400000000, 0.0003888500000000 ] - [ 0.0009584100000000, 0.0000820100000000, 0.0011841900000000 ] - [ -0.0002921200000000, 0.0005061300000000, 0.0000176900000000 ] - [ 0.0130150900000000, 0.0051732800000000, -0.0017976100000000 ] - [ -0.0024344800000000, 0.0000321000000000, -0.0005333000000000 ] - [ -0.0002677000000000, 0.0005643800000000, -0.0004578900000000 ] - [ -0.0007900300000000, -0.0002184700000000, -0.0008071100000000 ] - [ 0.0000979700000000, -0.0003190100000000, -0.0002436800000000 ] - [ -0.0008202700000000, -0.0002185500000000, -0.0011634900000000 ] - [ -0.0002141100000000, -0.0000079500000000, -0.0006604900000000 ] - [ -0.0005755700000000, -0.0002048700000000, -0.0008886300000000 ] - [ 0.0015644600000000, 0.0006069500000000, 0.0008547700000000 ] - [ -0.0000649600000000, -0.0002013400000000, 0.0006186300000000 ] - [ 0.0116214900000000, 0.0070281300000000, -0.0023842300000000 ] - [ -0.0012344700000000, -0.0002321600000000, 0.0003331100000000 ] - [ 0.0006605900000000, -0.0001466100000000, 0.0008660800000000 ] - [ 0.0001216700000000, -0.0001188700000000, 0.0005941400000000 ] - [ 0.0011198600000000, -0.0002843100000000, 0.0012510900000000 ] - [ -0.0000558500000000, -0.0001869000000000, 0.0004944200000000 ] - [ -0.0003885800000000, -0.0002426100000000, 0.0011700200000000 ] - [ -0.0014618900000000, -0.0003836100000000, -0.0020903200000000 ] - [ -0.0001978800000000, 0.0003044400000000, -0.0005403900000000 ] - [ -0.0005871200000000, 0.0003210700000000, -0.0009188500000000 ] - [ 0.0026569500000000, -0.0005163700000000, -0.0047726200000000 ] - [ -0.0015506700000000, -0.0000220700000000, -0.0004567000000000 ] - [ -0.0001072000000000, 0.0003231800000000, -0.0007846000000000 ] - [ -0.0007294400000000, 0.0003674000000000, -0.0007319600000000 ] - [ -0.0935597900000000, 0.0022048700000000, -0.0016723100000000 ] - [ 0.0035998500000000, -0.0002774400000000, 0.0009818000000000 ] - [ -0.0012175800000000, -0.0003907200000000, 0.0006615600000000 ] - [ 0.0014915600000000, -0.0008736900000000, 0.0007732700000000 ] - [ -0.0009245300000000, 0.0004384000000000, -0.0002803100000000 ] - [ 0.0011017000000000, 0.0001670000000000, 0.0021244100000000 ] - [ -0.0005763400000000, -0.0000357800000000, 0.0004147000000000 ] - [ 0.0006517100000000, -0.0003741700000000, 0.0010487100000000 ] - [ -0.0035121700000000, 0.0004792300000000, -0.0021559200000000 ] - [ 0.0030326100000000, 0.0006584400000000, 0.0016418500000000 ] - [ -0.0013889700000000, -0.0009024500000000, 0.0005467000000000 ] - [ 0.0011993700000000, 0.0001131100000000, 0.0008056400000000 ] - [ -0.0034818600000000, -0.0008827300000000, -0.0039157400000000 ] - [ 0.0030403500000000, 0.0009511800000000, 0.0017405600000000 ] - [ -0.0013865700000000, -0.0005442900000000, 0.0007529900000000 ] - [ 0.0012007300000000, -0.0002179700000000, 0.0014007900000000 ] - [ -0.0050730700000000, 0.0023546600000000, 0.0000295000000000 ] - [ 0.0025200400000000, 0.0002457900000000, -0.0007968100000000 ] - [ -0.0050893400000000, -0.0062234300000000, 0.0006461400000000 ] - [ 0.0025239900000000, 0.0008587600000000, -0.0006803400000000 ] - [ -0.0007356700000000, -0.0001810600000000, -0.0016472200000000 ] - [ 0.0008341500000000, -0.0000228400000000, 0.0001397200000000 ] - [ -0.0007331500000000, -0.0004550700000000, -0.0017185000000000 ] - [ 0.0008329200000000, 0.0000179200000000, -0.0001536500000000 ] - [ -0.0010022300000000, 0.0003964700000000, -0.0010002600000000 ] - [ 0.0013424200000000, -0.0006317600000000, -0.0005869800000000 ] - [ -0.0028699800000000, -0.0028126700000000, -0.0084852400000000 ] - [ 0.0024442700000000, 0.0004087100000000, -0.0000522200000000 ] - [ -0.0014310000000000, 0.0003427500000000, -0.0009231600000000 ] - [ 0.0010436600000000, -0.0004558400000000, -0.0008560400000000 ] - [ -0.0025019800000000, 0.0005718000000000, -0.0002793500000000 ] - [ 0.0019065100000000, -0.0002267000000000, -0.0004315400000000 ] - [ 0.0067098900000000, 0.0036595000000000, -0.0037645600000000 ] - [ 0.0117148000000000, -0.0042089900000000, 0.0085720600000000 ] - [ 0.0003042300000000, -0.0009322500000000, -0.0002374800000000 ] - [ 0.0004033600000000, 0.0004558200000000, -0.0001388000000000 ] - [ -0.0005168200000000, 0.0008170100000000, 0.0011658800000000 ] - [ 0.0007942100000000, 0.0001355300000000, -0.0007498000000000 ] - [ 0.0003293200000000, -0.0003612900000000, 0.0001230000000000 ] - [ 0.0005624300000000, 0.0000642000000000, -0.0002050800000000 ] - [ -0.0011792100000000, -0.0000979700000000, 0.0006818900000000 ] - [ 0.0001335100000000, 0.0002747000000000, -0.0000111600000000 ] - [ -0.0007065600000000, 0.0025844200000000, 0.0016971700000000 ] - [ 0.0002905100000000, 0.0001327000000000, -0.0008593300000000 ] - [ 0.0028219900000000, -0.0062875200000000, -0.0040146700000000 ] - [ -0.0003364600000000, 0.0010028700000000, 0.0004608400000000 ] - [ 0.0008853800000000, 0.0033151100000000, -0.0016577500000000 ] - [ 0.0023483800000000, -0.0032086800000000, 0.0056282200000000 ] - [ -0.0005737600000000, -0.0041606700000000, 0.0029276800000000 ] - [ 0.0000807900000000, 0.0009650900000000, -0.0001651200000000 ] - [ 0.0015127400000000, 0.0071766200000000, 0.0028665600000000 ] - [ 0.0076709400000000, -0.0055679000000000, -0.0051214900000000 ] - [ -0.0003238000000000, -0.0002944100000000, -0.0006148600000000 ] - [ -0.0001551500000000, 0.0000068600000000, 0.0004707700000000 ] - [ -0.0003453800000000, 0.0002054600000000, -0.0002446300000000 ] - [ -0.0005863600000000, -0.0005215300000000, 0.0012443800000000 ] - [ 0.0136481400000000, 0.0063898000000000, 0.0102776000000000 ] - [ 0.0054443700000000, 0.0000939500000000, -0.0035099700000000 ] - [ 0.0003046800000000, -0.0009397800000000, 0.0001473200000000 ] - [ 0.0004665900000000, -0.0009130600000000, -0.0001313800000000 ] - [ 0.0007365500000000, 0.0002375400000000, -0.0010140700000000 ] - [ 0.0010894300000000, -0.0010793300000000, 0.0021200800000000 ] - [ 0.0005802300000000, -0.0007933700000000, -0.0004840700000000 ] - [ 0.0002387600000000, -0.0001020500000000, 0.0000942800000000 ] - [ 0.0207623000000000, -0.0042302600000000, 0.0003409300000000 ] - [ -0.0061569600000000, -0.0030377000000000, 0.0001047600000000 ] - [ 0.0029827400000000, -0.0009856800000000, 0.0010442900000000 ] - [ -0.0023973700000000, 0.0033725500000000, -0.0007712400000000 ] - [ 0.0013858600000000, 0.0006362700000000, 0.0006689000000000 ] - [ -0.0013894200000000, -0.0001895100000000, -0.0006658500000000 ] - [ 0.0010364000000000, 0.0001890400000000, 0.0002864700000000 ] - [ -0.0011507800000000, 0.0009649500000000, -0.0001277500000000 ] - [ 0.0009291100000000, 0.0001322000000000, 0.0000686200000000 ] - [ -0.0022257300000000, 0.0020652100000000, -0.0007492100000000 ] - [ 0.0074465100000000, 0.0039632000000000, 0.0010101100000000 ] - [ -0.0095568500000000, -0.0046097400000000, -0.0002341600000000 ] - [ 0.0007290600000000, 0.0005585400000000, 0.0001364000000000 ] - [ -0.0003457000000000, 0.0008444100000000, -0.0003148200000000 ] - [ 0.0010286100000000, 0.0000688800000000, 0.0002469800000000 ] - [ -0.0010154900000000, 0.0000036800000000, -0.0012758800000000 ] - [ 0.0004834900000000, -0.0026184700000000, 0.0021444000000000 ] - [ -0.0012493400000000, 0.0021942200000000, -0.0035758300000000 ] - [ 0.0006556400000000, 0.0024014800000000, 0.0026385100000000 ] - [ -0.0014336400000000, -0.0013523400000000, -0.0016167500000000 ] - [ 0.0035621300000000, -0.0034999000000000, -0.0025460000000000 ] - [ -0.0032041700000000, 0.0000757200000000, 0.0015288000000000 ] - [ 0.0018075700000000, 0.0015290500000000, -0.0025119100000000 ] - [ -0.0016990100000000, -0.0008054600000000, 0.0003449400000000 ] - [ 0.0158314300000000, -0.0018657400000000, 0.0028549300000000 ] - [ -0.0048416100000000, -0.0014141100000000, 0.0020335400000000 ] - [ 0.0014789100000000, 0.0008205100000000, -0.0002766700000000 ] - [ -0.0015087000000000, 0.0000108100000000, 0.0003050900000000 ] - [ 0.0000145200000000, -0.0021296400000000, 0.0056637900000000 ] - [ -0.0030127500000000, 0.0000470700000000, -0.0044475300000000 ] - [ 0.0008041400000000, 0.0009352500000000, 0.0013216500000000 ] - [ -0.0008891100000000, -0.0000939400000000, -0.0005133300000000 ]- atom: 33 displacement: [ -0.0099999479499909, 0.0000000000000000, 0.0000322644924315 ] forces: - [ -0.0007923200000000, 0.0002696300000000, 0.0009389000000000 ] - [ 0.0010278100000000, 0.0002426500000000, 0.0006998300000000 ] - [ -0.0014018400000000, 0.0000463400000000, 0.0005253000000000 ] - [ 0.0015494800000000, 0.0000546900000000, 0.0004599400000000 ] - [ 0.0000880600000000, -0.0001631200000000, 0.0000304700000000 ] - [ 0.0007039000000000, 0.0004953000000000, 0.0010850400000000 ] - [ -0.0001854100000000, 0.0002817600000000, 0.0002900800000000 ] - [ 0.0010651200000000, -0.0001365200000000, 0.0014511000000000 ] - [ -0.0132420200000000, -0.0049455600000000, 0.0002102900000000 ] - [ 0.0016608700000000, -0.0004009300000000, -0.0009434300000000 ] - [ -0.0005039500000000, -0.0009287900000000, -0.0010171900000000 ] - [ 0.0000118300000000, -0.0001484900000000, -0.0006672700000000 ] - [ -0.0008679000000000, -0.0000489800000000, -0.0012285300000000 ] - [ 0.0000413300000000, -0.0001469000000000, -0.0003176300000000 ] - [ -0.0005601300000000, -0.0003591300000000, -0.0008141100000000 ] - [ -0.0002000000000000, -0.0001628000000000, -0.0005888000000000 ] - [ -0.0008003400000000, -0.0009721000000000, 0.0006206000000000 ] - [ 0.0008415200000000, -0.0001601000000000, 0.0008548400000000 ] - [ -0.0108152300000000, -0.0075829200000000, 0.0039470600000000 ] - [ 0.0019973600000000, -0.0001281400000000, 0.0011363300000000 ] - [ 0.0001141000000000, -0.0002125000000000, 0.0006076700000000 ] - [ 0.0006529900000000, -0.0002421100000000, 0.0008828400000000 ] - [ -0.0003419700000000, -0.0000786800000000, 0.0002229300000000 ] - [ 0.0008293100000000, -0.0001733800000000, 0.0009809600000000 ] - [ -0.0003737000000000, 0.0005994100000000, -0.0026373800000000 ] - [ 0.0006823200000000, 0.0007487500000000, 0.0006221600000000 ] - [ -0.0005755100000000, 0.0000578700000000, -0.0009336300000000 ] - [ -0.0001893400000000, 0.0000395100000000, -0.0005550400000000 ] - [ -0.0033805700000000, 0.0008758200000000, 0.0033664100000000 ] - [ 0.0007731300000000, 0.0003841200000000, -0.0010220300000000 ] - [ -0.0006665600000000, 0.0000400000000000, -0.0006906300000000 ] - [ -0.0000461300000000, -0.0000060700000000, -0.0007450100000000 ] - [ 0.0924890700000000, -0.0029597800000000, 0.0033727600000000 ] - [ -0.0035060600000000, 0.0001640400000000, 0.0006883300000000 ] - [ 0.0013055600000000, 0.0002718900000000, 0.0010087700000000 ] - [ -0.0014026300000000, 0.0007537300000000, 0.0008954000000000 ] - [ 0.0010059700000000, -0.0005489100000000, 0.0019516600000000 ] - [ -0.0010081900000000, -0.0002830100000000, -0.0004469500000000 ] - [ 0.0006599100000000, -0.0000792400000000, 0.0012558400000000 ] - [ -0.0005626900000000, 0.0002581100000000, 0.0006203300000000 ] - [ 0.0035596000000000, -0.0003940900000000, 0.0038956200000000 ] - [ -0.0029486900000000, -0.0005384600000000, 0.0000173700000000 ] - [ 0.0014691700000000, 0.0010201000000000, 0.0011240000000000 ] - [ -0.0011090800000000, 0.0000018700000000, 0.0008615700000000 ] - [ 0.0035995300000000, 0.0009644600000000, 0.0055453100000000 ] - [ -0.0029418500000000, -0.0008312000000000, -0.0000621900000000 ] - [ 0.0014708600000000, 0.0006613700000000, 0.0009152200000000 ] - [ -0.0011114000000000, 0.0003322500000000, 0.0002747300000000 ] - [ 0.0049623200000000, -0.0025400300000000, -0.0017183100000000 ] - [ -0.0026018500000000, -0.0003563800000000, -0.0008721500000000 ] - [ 0.0049414800000000, 0.0061102300000000, -0.0023119800000000 ] - [ -0.0026000800000000, -0.0009799700000000, -0.0009850400000000 ] - [ 0.0006419000000000, 0.0000577000000000, -0.0000232500000000 ] - [ -0.0009150200000000, -0.0000983600000000, -0.0018137400000000 ] - [ 0.0006434500000000, 0.0003440700000000, 0.0000439500000000 ] - [ -0.0009144900000000, -0.0001316300000000, -0.0015144000000000 ] - [ 0.0009110800000000, -0.0002881700000000, -0.0006662700000000 ] - [ -0.0014277800000000, 0.0007490500000000, -0.0010826000000000 ] - [ 0.0027247800000000, 0.0029346400000000, 0.0067778400000000 ] - [ -0.0025187300000000, -0.0002966600000000, -0.0016238500000000 ] - [ 0.0013430400000000, -0.0002313700000000, -0.0007489700000000 ] - [ -0.0011295500000000, 0.0005734500000000, -0.0008107600000000 ] - [ 0.0024069500000000, -0.0004311100000000, -0.0014241000000000 ] - [ -0.0019830300000000, 0.0003409400000000, -0.0012299400000000 ] - [ -0.0059614600000000, -0.0032519100000000, 0.0034918600000000 ] - [ -0.0111331500000000, 0.0046350300000000, -0.0089388600000000 ] - [ 0.0003997600000000, 0.0012812600000000, -0.0000014300000000 ] - [ 0.0003107700000000, -0.0000934300000000, -0.0001008500000000 ] - [ 0.0012146300000000, -0.0004565500000000, -0.0014038900000000 ] - [ -0.0000764900000000, 0.0002249700000000, 0.0005221900000000 ] - [ 0.0003793100000000, 0.0007184800000000, -0.0003621100000000 ] - [ 0.0001496300000000, 0.0002952200000000, -0.0000317600000000 ] - [ 0.0004776800000000, 0.0004510400000000, -0.0004430200000000 ] - [ -0.0008489900000000, 0.0000834800000000, 0.0002494600000000 ] - [ -0.0000043700000000, -0.0021976400000000, -0.0014363100000000 ] - [ -0.0010021800000000, 0.0002269600000000, 0.0010862400000000 ] - [ -0.0035539500000000, 0.0066746200000000, 0.0042785300000000 ] - [ -0.0003818800000000, -0.0006392100000000, -0.0002217500000000 ] - [ -0.0015831000000000, -0.0029658600000000, 0.0019023200000000 ] - [ -0.0030400000000000, 0.0035398300000000, -0.0053241400000000 ] - [ -0.0001286300000000, 0.0038090600000000, -0.0027020300000000 ] - [ -0.0007979400000000, -0.0013163300000000, 0.0004007900000000 ] - [ -0.0021877300000000, -0.0075452500000000, -0.0026440000000000 ] - [ -0.0082951900000000, 0.0051517000000000, 0.0052942500000000 ] - [ -0.0003824300000000, -0.0000713500000000, 0.0008589700000000 ] - [ -0.0005587500000000, -0.0003662000000000, -0.0002327000000000 ] - [ -0.0003635700000000, -0.0005600000000000, 0.0004877200000000 ] - [ -0.0001328800000000, 0.0001609300000000, -0.0009984200000000 ] - [ -0.0128338300000000, -0.0066617700000000, -0.0103831700000000 ] - [ -0.0047559100000000, -0.0004390900000000, 0.0032936400000000 ] - [ 0.0003986600000000, 0.0005776200000000, -0.0003877600000000 ] - [ 0.0002464700000000, 0.0005553600000000, -0.0001069000000000 ] - [ -0.0000346900000000, -0.0005951400000000, 0.0007645500000000 ] - [ -0.0003499300000000, 0.0006866300000000, -0.0023269600000000 ] - [ 0.0001307500000000, 0.0004329900000000, 0.0002429800000000 ] - [ 0.0004746700000000, -0.0002543500000000, -0.0003343000000000 ] - [ -0.0216683500000000, 0.0058365400000000, 0.0000663800000000 ] - [ 0.0057750100000000, 0.0037870000000000, 0.0000643200000000 ] - [ -0.0033555400000000, 0.0017475400000000, -0.0008661200000000 ] - [ 0.0020246200000000, -0.0025698400000000, 0.0009362800000000 ] - [ -0.0017609100000000, 0.0001490800000000, -0.0005198000000000 ] - [ 0.0010241400000000, 0.0009620300000000, 0.0008444300000000 ] - [ -0.0013982700000000, 0.0005783900000000, -0.0001177100000000 ] - [ 0.0007802800000000, -0.0001891300000000, 0.0003024400000000 ] - [ -0.0005447500000000, 0.0006575200000000, -0.0002464800000000 ] - [ 0.0025898800000000, -0.0012962500000000, 0.0005787100000000 ] - [ -0.0059990300000000, -0.0038203100000000, -0.0012102700000000 ] - [ 0.0099557400000000, 0.0054289700000000, 0.0000707400000000 ] - [ -0.0003575700000000, 0.0002209800000000, -0.0003055400000000 ] - [ 0.0007099500000000, -0.0000702100000000, 0.0001413300000000 ] - [ -0.0006479000000000, 0.0007021900000000, -0.0004086800000000 ] - [ 0.0013718900000000, 0.0007660500000000, 0.0010858000000000 ] - [ -0.0000829500000000, 0.0018463700000000, -0.0022999800000000 ] - [ 0.0015989100000000, -0.0029718800000000, 0.0034246300000000 ] - [ -0.0002693400000000, -0.0031739000000000, -0.0027904900000000 ] - [ 0.0017838600000000, 0.0005684400000000, 0.0014445600000000 ] - [ -0.0031582900000000, 0.0027221500000000, 0.0023866700000000 ] - [ 0.0035686300000000, -0.0008533700000000, -0.0017156700000000 ] - [ -0.0014140000000000, -0.0022995400000000, 0.0023306200000000 ] - [ 0.0020585700000000, 0.0000343200000000, -0.0005232900000000 ] - [ -0.0162405500000000, 0.0010612300000000, -0.0029622000000000 ] - [ 0.0044581200000000, 0.0006362400000000, -0.0018349800000000 ] - [ -0.0018500000000000, -0.0015933000000000, 0.0004500200000000 ] - [ 0.0011424400000000, -0.0007824800000000, -0.0001285100000000 ] - [ -0.0004121800000000, 0.0013460100000000, -0.0054990200000000 ] - [ 0.0026425400000000, -0.0008234900000000, 0.0045919300000000 ] - [ -0.0011748500000000, -0.0017106200000000, -0.0011528300000000 ] - [ 0.0005248400000000, -0.0006759600000000, 0.0006833100000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0002932900000000, -0.0013767400000000, 0.0027064300000000 ] - [ 0.0004386500000000, 0.0002344600000000, 0.0008959500000000 ] - [ 0.0002204200000000, -0.0012698000000000, -0.0011075800000000 ] - [ 0.0008301200000000, 0.0000871100000000, 0.0005028900000000 ] - [ 0.0003641200000000, -0.0002616600000000, -0.0001214200000000 ] - [ 0.0003480900000000, 0.0002368300000000, 0.0006200800000000 ] - [ 0.0000203300000000, -0.0000911300000000, 0.0010968800000000 ] - [ 0.0007073200000000, 0.0000795200000000, 0.0010423000000000 ] - [ 0.0043374100000000, 0.0147948500000000, -0.0010139300000000 ] - [ 0.0006090800000000, 0.0001007400000000, -0.0005082600000000 ] - [ 0.0000449900000000, -0.0017889100000000, -0.0012927400000000 ] - [ -0.0004912200000000, -0.0006392900000000, -0.0006260900000000 ] - [ -0.0007210300000000, 0.0001462300000000, -0.0013357500000000 ] - [ -0.0003791400000000, 0.0000214500000000, -0.0010328000000000 ] - [ -0.0004204300000000, -0.0005435400000000, -0.0006384800000000 ] - [ -0.0003224600000000, -0.0003894200000000, -0.0007427700000000 ] - [ 0.0005111500000000, -0.0022415000000000, 0.0006594500000000 ] - [ 0.0003813800000000, -0.0004891200000000, 0.0007698700000000 ] - [ 0.0043917900000000, 0.0230183300000000, -0.0043050300000000 ] - [ 0.0010773500000000, 0.0002724800000000, 0.0010083700000000 ] - [ 0.0003572800000000, -0.0004490500000000, 0.0007575200000000 ] - [ 0.0003747000000000, -0.0003483800000000, 0.0007519900000000 ] - [ 0.0001851300000000, 0.0000923500000000, 0.0000644400000000 ] - [ 0.0005096500000000, 0.0000227200000000, 0.0007301000000000 ] - [ -0.0005668700000000, 0.0017872000000000, -0.0009894700000000 ] - [ -0.0002765500000000, 0.0006828500000000, -0.0001986900000000 ] - [ -0.0004669800000000, -0.0003323600000000, -0.0007856500000000 ] - [ -0.0003932100000000, -0.0002416800000000, -0.0007439000000000 ] - [ -0.0005736300000000, 0.0045834200000000, 0.0005531500000000 ] - [ 0.0000261300000000, 0.0005977200000000, -0.0008649600000000 ] - [ -0.0005202000000000, -0.0006762600000000, -0.0007459500000000 ] - [ -0.0002456900000000, -0.0002519600000000, -0.0007533900000000 ] - [ 0.0029089400000000, -0.1085238400000000, -0.0040112600000000 ] - [ -0.0001818600000000, -0.0013234500000000, 0.0005111800000000 ] - [ -0.0002896900000000, 0.0033101400000000, 0.0009763100000000 ] - [ -0.0007732000000000, 0.0011541000000000, 0.0008866600000000 ] - [ 0.0005372200000000, -0.0015613800000000, 0.0011357100000000 ] - [ 0.0002697400000000, -0.0005322200000000, 0.0008963000000000 ] - [ 0.0000651500000000, 0.0007579400000000, 0.0013147500000000 ] - [ -0.0002722400000000, 0.0005578200000000, 0.0009191800000000 ] - [ 0.0009427000000000, -0.0013125100000000, -0.0057164600000000 ] - [ -0.0008479400000000, -0.0006071300000000, 0.0005554600000000 ] - [ 0.0006469200000000, 0.0018472800000000, 0.0014178300000000 ] - [ 0.0003160500000000, 0.0008199200000000, 0.0008474300000000 ] - [ -0.0003626500000000, -0.0013141000000000, 0.0082345300000000 ] - [ -0.0005624500000000, -0.0006051400000000, 0.0010564800000000 ] - [ 0.0009992200000000, 0.0018415400000000, -0.0002556600000000 ] - [ -0.0000140800000000, 0.0008178600000000, 0.0004786100000000 ] - [ 0.0061793400000000, 0.0124107000000000, 0.0018974500000000 ] - [ -0.0009681500000000, -0.0000239800000000, -0.0009732500000000 ] - [ -0.0024818300000000, 0.0122647100000000, -0.0037463400000000 ] - [ -0.0003442500000000, -0.0000197100000000, -0.0011425000000000 ] - [ 0.0003574700000000, 0.0003007400000000, -0.0007265100000000 ] - [ -0.0001159200000000, -0.0002187600000000, -0.0011006700000000 ] - [ 0.0000792600000000, 0.0003071200000000, -0.0003338400000000 ] - [ -0.0000757400000000, -0.0002133900000000, -0.0003006200000000 ] - [ 0.0002990100000000, 0.0011881600000000, -0.0016387500000000 ] - [ -0.0007348900000000, 0.0006025600000000, -0.0013293500000000 ] - [ -0.0028933000000000, 0.0011347400000000, 0.0062862000000000 ] - [ 0.0003102100000000, -0.0009030500000000, -0.0007189800000000 ] - [ 0.0002510400000000, 0.0013090700000000, 0.0004163900000000 ] - [ -0.0005572300000000, 0.0007558300000000, -0.0005155500000000 ] - [ 0.0004462700000000, -0.0002197300000000, -0.0048569200000000 ] - [ -0.0003282200000000, -0.0005256300000000, -0.0009718500000000 ] - [ 0.0015460200000000, -0.0035341600000000, -0.0001254800000000 ] - [ -0.0037701600000000, -0.0045621300000000, -0.0046944300000000 ] - [ 0.0003953900000000, 0.0024577200000000, -0.0004233400000000 ] - [ 0.0006801400000000, 0.0024573800000000, 0.0001182500000000 ] - [ 0.0009394800000000, -0.0013107400000000, 0.0004615700000000 ] - [ -0.0000260900000000, -0.0008443000000000, 0.0004899000000000 ] - [ 0.0002187200000000, 0.0014673700000000, -0.0004780800000000 ] - [ 0.0000760200000000, 0.0010253000000000, -0.0000441200000000 ] - [ -0.0004960400000000, 0.0006488100000000, -0.0005197600000000 ] - [ -0.0001571200000000, 0.0004350700000000, 0.0000601600000000 ] - [ -0.0000967500000000, -0.0002544800000000, 0.0008764300000000 ] - [ -0.0008333700000000, -0.0000426500000000, 0.0006207800000000 ] - [ -0.0040171000000000, 0.0082785200000000, 0.0048680600000000 ] - [ 0.0007540800000000, 0.0009009300000000, 0.0005350900000000 ] - [ 0.0031283500000000, 0.0004348600000000, -0.0020094000000000 ] - [ -0.0024224100000000, 0.0009284700000000, -0.0030140800000000 ] - [ -0.0018950200000000, 0.0041516900000000, -0.0036699700000000 ] - [ 0.0001811700000000, 0.0000661800000000, -0.0002197500000000 ] - [ 0.0070783000000000, 0.0059978700000000, 0.0043201600000000 ] - [ -0.0050115400000000, 0.0029928800000000, 0.0030080600000000 ] - [ -0.0007616800000000, 0.0003923900000000, 0.0008780100000000 ] - [ 0.0000756700000000, 0.0003604800000000, 0.0007462800000000 ] - [ -0.0002376100000000, -0.0006878800000000, 0.0000867600000000 ] - [ -0.0008560700000000, -0.0007246800000000, -0.0006982400000000 ] - [ 0.0034377000000000, -0.0052430900000000, 0.0007339100000000 ] - [ -0.0031561400000000, -0.0049645800000000, 0.0017710900000000 ] - [ -0.0000584100000000, 0.0021379600000000, -0.0001612500000000 ] - [ 0.0008748700000000, 0.0019606400000000, -0.0005449100000000 ] - [ 0.0004701900000000, -0.0013010700000000, -0.0000985800000000 ] - [ 0.0020345200000000, -0.0030608000000000, 0.0015965100000000 ] - [ 0.0002384500000000, 0.0009274200000000, 0.0001818600000000 ] - [ 0.0001950600000000, 0.0007766100000000, 0.0000246900000000 ] - [ -0.0081277600000000, 0.0195848800000000, 0.0007722700000000 ] - [ -0.0009004100000000, 0.0015768900000000, 0.0003494500000000 ] - [ -0.0035320700000000, -0.0061282800000000, 0.0012795300000000 ] - [ 0.0010629200000000, -0.0021838200000000, 0.0005764200000000 ] - [ 0.0010517900000000, 0.0013225000000000, 0.0007140900000000 ] - [ -0.0002206600000000, 0.0010223600000000, -0.0000289100000000 ] - [ -0.0005554700000000, -0.0006953400000000, -0.0005946600000000 ] - [ 0.0000251900000000, -0.0004601500000000, 0.0000068900000000 ] - [ -0.0022448900000000, -0.0047579200000000, 0.0008460400000000 ] - [ 0.0024715600000000, -0.0027376300000000, 0.0011682200000000 ] - [ 0.0061255800000000, 0.0101989700000000, -0.0008516200000000 ] - [ -0.0036501000000000, 0.0047757400000000, 0.0003889600000000 ] - [ -0.0003116900000000, -0.0008915000000000, -0.0006309700000000 ] - [ 0.0006570000000000, -0.0005965800000000, -0.0002714600000000 ] - [ 0.0004879400000000, 0.0021465700000000, 0.0004155500000000 ] - [ 0.0002490600000000, 0.0012005900000000, -0.0007261400000000 ] - [ -0.0018934500000000, -0.0004826000000000, 0.0005700100000000 ] - [ 0.0015034900000000, -0.0000125900000000, 0.0025214200000000 ] - [ 0.0010750700000000, -0.0031990500000000, -0.0020099300000000 ] - [ -0.0010321700000000, -0.0014962100000000, -0.0021467000000000 ] - [ -0.0034310700000000, -0.0006250000000000, -0.0046566300000000 ] - [ 0.0027950500000000, 0.0000469100000000, -0.0016504800000000 ] - [ 0.0018026500000000, -0.0028219100000000, 0.0041090700000000 ] - [ -0.0003171200000000, -0.0011649100000000, 0.0005660700000000 ] - [ -0.0036333100000000, 0.0177183300000000, 0.0002791900000000 ] - [ 0.0006685900000000, 0.0020552600000000, -0.0003259500000000 ] - [ -0.0004829900000000, -0.0036277600000000, 0.0007554700000000 ] - [ 0.0000446900000000, -0.0019100600000000, 0.0002858200000000 ] - [ -0.0012685900000000, 0.0047444700000000, 0.0003060800000000 ] - [ 0.0001078500000000, 0.0017614900000000, 0.0004302400000000 ] - [ -0.0005229100000000, -0.0034916100000000, -0.0010562600000000 ] - [ 0.0000117400000000, -0.0019836900000000, 0.0000882500000000 ]- atom: 33 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0004791600000000, 0.0017401300000000, -0.0012066300000000 ] - [ 0.0003389700000000, 0.0001360900000000, 0.0005815200000000 ] - [ 0.0005584200000000, 0.0016347500000000, 0.0026012100000000 ] - [ -0.0000510200000000, 0.0002780000000000, 0.0009741300000000 ] - [ 0.0004104800000000, 0.0006306500000000, 0.0015885200000000 ] - [ 0.0004291100000000, 0.0001328800000000, 0.0008557600000000 ] - [ 0.0007568500000000, 0.0004555100000000, 0.0003758200000000 ] - [ 0.0000709100000000, 0.0002866800000000, 0.0004318100000000 ] - [ -0.0045297000000000, -0.0146306800000000, -0.0005506100000000 ] - [ -0.0013806500000000, -0.0004625300000000, -0.0009588400000000 ] - [ -0.0008261400000000, 0.0014241700000000, -0.0001775700000000 ] - [ -0.0002849300000000, 0.0002708000000000, -0.0008477600000000 ] - [ -0.0000566600000000, -0.0005122300000000, -0.0001421000000000 ] - [ -0.0003995400000000, -0.0003855000000000, -0.0004480100000000 ] - [ -0.0003566400000000, 0.0001763100000000, -0.0008401200000000 ] - [ -0.0004547300000000, 0.0000211100000000, -0.0007349900000000 ] - [ 0.0002692700000000, 0.0018647700000000, 0.0008142500000000 ] - [ 0.0003980800000000, 0.0001276700000000, 0.0007035100000000 ] - [ -0.0041957000000000, -0.0246800100000000, 0.0064008100000000 ] - [ -0.0002998900000000, -0.0006325900000000, 0.0004670500000000 ] - [ 0.0004197000000000, 0.0000896200000000, 0.0007183600000000 ] - [ 0.0004018300000000, -0.0000100600000000, 0.0007266200000000 ] - [ 0.0005960900000000, -0.0004548400000000, 0.0014063200000000 ] - [ 0.0002664300000000, -0.0003846500000000, 0.0007455200000000 ] - [ -0.0002019800000000, -0.0014263100000000, -0.0004975300000000 ] - [ -0.0005063400000000, -0.0003229900000000, -0.0012779600000000 ] - [ -0.0003105200000000, 0.0006925000000000, -0.0006892900000000 ] - [ -0.0003843200000000, 0.0006018800000000, -0.0007300400000000 ] - [ -0.0001870300000000, -0.0042210200000000, -0.0019580100000000 ] - [ -0.0008009600000000, -0.0002377900000000, -0.0006126500000000 ] - [ -0.0002574900000000, 0.0010369100000000, -0.0007363100000000 ] - [ -0.0005315900000000, 0.0006132200000000, -0.0007246700000000 ] - [ -0.0022093600000000, 0.1083787600000000, 0.0047363400000000 ] - [ 0.0002630500000000, 0.0012102100000000, 0.0011551500000000 ] - [ 0.0003725100000000, -0.0034195300000000, 0.0006872300000000 ] - [ 0.0008549100000000, -0.0012665900000000, 0.0007822600000000 ] - [ -0.0004524900000000, 0.0014453800000000, 0.0005393600000000 ] - [ -0.0001797300000000, 0.0004150200000000, 0.0007741300000000 ] - [ 0.0000191200000000, -0.0008693800000000, 0.0003588800000000 ] - [ 0.0003591200000000, -0.0006711200000000, 0.0007502500000000 ] - [ -0.0008611400000000, 0.0013858400000000, 0.0073782300000000 ] - [ 0.0009379800000000, 0.0007182800000000, 0.0011152100000000 ] - [ -0.0005605100000000, -0.0017224700000000, 0.0002460700000000 ] - [ -0.0002304800000000, -0.0007004900000000, 0.0008210500000000 ] - [ 0.0004642700000000, 0.0013843900000000, -0.0065409300000000 ] - [ 0.0006358500000000, 0.0007165400000000, 0.0006120000000000 ] - [ -0.0009150600000000, -0.0017226200000000, 0.0019309400000000 ] - [ 0.0000997800000000, -0.0006976600000000, 0.0011921800000000 ] - [ -0.0061747000000000, -0.0123692200000000, -0.0035322000000000 ] - [ 0.0008706700000000, -0.0000972100000000, -0.0006967900000000 ] - [ 0.0024309000000000, -0.0125170600000000, 0.0021154500000000 ] - [ 0.0002574300000000, -0.0000935600000000, -0.0005277800000000 ] - [ -0.0004455900000000, -0.0004227200000000, -0.0009412200000000 ] - [ 0.0000326800000000, 0.0000959800000000, -0.0005689400000000 ] - [ -0.0001658600000000, -0.0004178300000000, -0.0013337500000000 ] - [ -0.0000069500000000, 0.0001041300000000, -0.0013693400000000 ] - [ -0.0003813800000000, -0.0010750800000000, -0.0000409700000000 ] - [ 0.0006473700000000, -0.0004897800000000, -0.0003449400000000 ] - [ 0.0028058300000000, -0.0009840100000000, -0.0079825100000000 ] - [ -0.0003970300000000, 0.0010235000000000, -0.0009554300000000 ] - [ -0.0003347000000000, -0.0011972500000000, -0.0020732800000000 ] - [ 0.0004696000000000, -0.0006411500000000, -0.0011500700000000 ] - [ -0.0005332300000000, 0.0003546000000000, 0.0031813500000000 ] - [ 0.0002389500000000, 0.0006436200000000, -0.0006915900000000 ] - [ -0.0008580100000000, 0.0038830600000000, -0.0001097300000000 ] - [ 0.0045116200000000, 0.0048466800000000, 0.0044379300000000 ] - [ 0.0003201600000000, -0.0020896100000000, 0.0001782000000000 ] - [ 0.0000283100000000, -0.0020938800000000, -0.0003627500000000 ] - [ -0.0002277700000000, 0.0016635000000000, -0.0007048200000000 ] - [ 0.0007340500000000, 0.0012018200000000, -0.0007189900000000 ] - [ 0.0004918500000000, -0.0011075700000000, 0.0002427600000000 ] - [ 0.0006312700000000, -0.0006626800000000, -0.0001913700000000 ] - [ -0.0002153000000000, -0.0002975600000000, 0.0007558500000000 ] - [ -0.0005549000000000, -0.0000796200000000, 0.0001790600000000 ] - [ -0.0006041900000000, 0.0006645700000000, -0.0006137000000000 ] - [ 0.0001247700000000, 0.0004051000000000, -0.0003796600000000 ] - [ 0.0032852300000000, -0.0078527200000000, -0.0045863200000000 ] - [ -0.0014545400000000, -0.0005472500000000, -0.0002902900000000 ] - [ -0.0038464300000000, -0.0000629200000000, 0.0022540800000000 ] - [ 0.0017111600000000, -0.0005609700000000, 0.0032494400000000 ] - [ 0.0011732100000000, -0.0044867200000000, 0.0038760600000000 ] - [ -0.0008858600000000, -0.0004331900000000, 0.0004550200000000 ] - [ -0.0078407100000000, -0.0063779000000000, -0.0041200400000000 ] - [ 0.0042897700000000, -0.0033514400000000, -0.0027680100000000 ] - [ 0.0000502100000000, -0.0007562600000000, -0.0006321000000000 ] - [ -0.0007829500000000, -0.0007219800000000, -0.0005041400000000 ] - [ -0.0004756000000000, 0.0003316400000000, 0.0001589700000000 ] - [ 0.0001489200000000, 0.0003729200000000, 0.0009400500000000 ] - [ -0.0028053600000000, 0.0048431900000000, -0.0010102700000000 ] - [ 0.0038466100000000, 0.0045563200000000, -0.0019969500000000 ] - [ 0.0007753500000000, -0.0024963200000000, -0.0000727000000000 ] - [ -0.0001698200000000, -0.0023134900000000, 0.0003082400000000 ] - [ 0.0002376900000000, 0.0009408700000000, -0.0001407600000000 ] - [ -0.0013052900000000, 0.0026677300000000, -0.0018110500000000 ] - [ 0.0004732100000000, -0.0012819600000000, -0.0004206500000000 ] - [ 0.0005162300000000, -0.0011297400000000, -0.0002675700000000 ] - [ 0.0068269100000000, -0.0178017300000000, -0.0002770700000000 ] - [ 0.0005475800000000, -0.0007821500000000, -0.0001834100000000 ] - [ 0.0031935200000000, 0.0069134500000000, -0.0011056700000000 ] - [ -0.0014352000000000, 0.0029499100000000, -0.0004012100000000 ] - [ -0.0014139100000000, -0.0005333700000000, -0.0005582700000000 ] - [ -0.0001467200000000, -0.0002409800000000, 0.0002032000000000 ] - [ 0.0001961400000000, 0.0014555500000000, 0.0007624500000000 ] - [ -0.0003935800000000, 0.0012280300000000, 0.0001655000000000 ] - [ 0.0025852000000000, 0.0055101600000000, -0.0010091700000000 ] - [ -0.0020856100000000, 0.0034991600000000, -0.0013334600000000 ] - [ -0.0054020600000000, -0.0096026000000000, 0.0006806300000000 ] - [ 0.0040002800000000, -0.0040153800000000, -0.0005500000000000 ] - [ 0.0006757700000000, 0.0016678600000000, 0.0004535800000000 ] - [ -0.0002875300000000, 0.0013705000000000, 0.0000969700000000 ] - [ -0.0001216400000000, -0.0013774100000000, -0.0005883900000000 ] - [ 0.0001130300000000, -0.0004317700000000, 0.0005332300000000 ] - [ 0.0022654700000000, -0.0002700100000000, -0.0007378700000000 ] - [ -0.0011341800000000, -0.0007325200000000, -0.0026790600000000 ] - [ -0.0007087600000000, 0.0024097000000000, 0.0018359600000000 ] - [ 0.0013900500000000, 0.0007063600000000, 0.0019848200000000 ] - [ 0.0037759800000000, -0.0001177300000000, 0.0044530400000000 ] - [ -0.0024055200000000, -0.0008128500000000, 0.0014594100000000 ] - [ -0.0014483000000000, 0.0020379800000000, -0.0043102000000000 ] - [ 0.0006865700000000, 0.0003893400000000, -0.0007438300000000 ] - [ 0.0032413200000000, -0.0184595100000000, -0.0001195900000000 ] - [ -0.0010309900000000, -0.0028274900000000, 0.0004998300000000 ] - [ 0.0001158000000000, 0.0028465100000000, -0.0005658200000000 ] - [ -0.0004114900000000, 0.0011361200000000, -0.0001076300000000 ] - [ 0.0008836600000000, -0.0055184600000000, -0.0001260600000000 ] - [ -0.0004638800000000, -0.0025474200000000, -0.0002458400000000 ] - [ 0.0001588800000000, 0.0027110100000000, 0.0012158300000000 ] - [ -0.0003809800000000, 0.0012121800000000, 0.0000798600000000 ]- atom: 33 displacement: [ -0.0022613042291234, 0.0000000000000000, 0.0097409703409542 ] forces: - [ -0.0003170300000000, 0.0021789800000000, 0.0014326900000000 ] - [ 0.0005123800000000, 0.0003174500000000, 0.0009291100000000 ] - [ 0.0001154800000000, -0.0016173600000000, 0.0013303300000000 ] - [ 0.0004898800000000, 0.0000675500000000, 0.0008271200000000 ] - [ 0.0008146300000000, -0.0008637700000000, -0.0001153300000000 ] - [ 0.0002846200000000, 0.0001174100000000, 0.0005154200000000 ] - [ 0.0008218800000000, 0.0008429800000000, 0.0001128400000000 ] - [ 0.0004005800000000, 0.0001716200000000, 0.0007547300000000 ] - [ -0.0047968500000000, -0.0022353300000000, 0.0068543300000000 ] - [ -0.0000857300000000, -0.0000604600000000, 0.0001810400000000 ] - [ -0.0004949000000000, -0.0003277500000000, -0.0003712200000000 ] - [ -0.0003740200000000, -0.0002722200000000, -0.0004777700000000 ] - [ -0.0005336000000000, -0.0001182700000000, -0.0022922600000000 ] - [ -0.0007568500000000, 0.0000148200000000, -0.0017187300000000 ] - [ -0.0003587200000000, -0.0001447900000000, -0.0010700300000000 ] - [ -0.0004017400000000, -0.0003178400000000, -0.0009792800000000 ] - [ 0.0001198800000000, -0.0009101900000000, 0.0009080000000000 ] - [ 0.0004328100000000, -0.0002598700000000, 0.0009148500000000 ] - [ -0.0041223300000000, -0.0078157900000000, 0.0104492900000000 ] - [ 0.0006155700000000, -0.0000591800000000, 0.0009903100000000 ] - [ 0.0003996700000000, -0.0000323500000000, 0.0004437800000000 ] - [ 0.0003526800000000, -0.0001727000000000, 0.0005984600000000 ] - [ 0.0007496000000000, -0.0003181100000000, -0.0007980200000000 ] - [ 0.0002578800000000, -0.0001780000000000, 0.0004983700000000 ] - [ 0.0014743100000000, 0.0002827600000000, -0.0024512500000000 ] - [ -0.0012443500000000, 0.0001757600000000, -0.0005789900000000 ] - [ -0.0003270800000000, 0.0000933100000000, -0.0008067700000000 ] - [ -0.0004133700000000, 0.0000786300000000, -0.0006858100000000 ] - [ -0.0057845600000000, -0.0003748700000000, -0.0101780100000000 ] - [ 0.0001140900000000, 0.0004369800000000, -0.0010582100000000 ] - [ -0.0005155200000000, 0.0000784100000000, -0.0007114800000000 ] - [ -0.0002795300000000, 0.0000816100000000, -0.0007895500000000 ] - [ 0.0187288200000000, -0.0047323600000000, -0.0699826900000000 ] - [ -0.0006241100000000, -0.0003202000000000, -0.0001505900000000 ] - [ 0.0001577400000000, 0.0001580600000000, 0.0002646500000000 ] - [ -0.0003467800000000, 0.0001783600000000, 0.0005155500000000 ] - [ -0.0008124600000000, 0.0001185700000000, 0.0042297700000000 ] - [ 0.0010544000000000, -0.0000498000000000, 0.0017814800000000 ] - [ -0.0002247800000000, 0.0004014900000000, 0.0016141100000000 ] - [ 0.0001132200000000, 0.0000967800000000, 0.0011912500000000 ] - [ -0.0037088700000000, -0.0071835000000000, 0.0107884600000000 ] - [ 0.0002452100000000, -0.0002947500000000, 0.0010519400000000 ] - [ 0.0002856300000000, 0.0013357800000000, 0.0007679300000000 ] - [ 0.0003269900000000, 0.0003921000000000, 0.0008671900000000 ] - [ -0.0020838100000000, 0.0066865600000000, 0.0112660200000000 ] - [ 0.0001520200000000, 0.0001279200000000, 0.0010251200000000 ] - [ 0.0000843100000000, -0.0003766000000000, 0.0007142000000000 ] - [ -0.0002489300000000, 0.0001077200000000, 0.0007301300000000 ] - [ 0.0025185600000000, 0.0022144100000000, -0.0036810600000000 ] - [ -0.0004746000000000, 0.0001731200000000, -0.0012857400000000 ] - [ 0.0019340100000000, -0.0012773400000000, -0.0038195200000000 ] - [ -0.0005886700000000, -0.0001314100000000, -0.0013124500000000 ] - [ -0.0007336000000000, -0.0005118500000000, 0.0010595400000000 ] - [ 0.0004226400000000, -0.0005849200000000, -0.0003984200000000 ] - [ -0.0006690900000000, -0.0000743500000000, 0.0010752900000000 ] - [ 0.0007088800000000, 0.0001820300000000, -0.0003302800000000 ] - [ 0.0000103600000000, -0.0007952700000000, -0.0015201400000000 ] - [ -0.0001162400000000, -0.0002643600000000, -0.0014415300000000 ] - [ -0.0067796500000000, 0.0076022800000000, 0.0047053200000000 ] - [ 0.0001575800000000, 0.0000942600000000, -0.0016150400000000 ] - [ 0.0001903700000000, 0.0012051100000000, -0.0001108400000000 ] - [ -0.0003084500000000, 0.0004832900000000, -0.0003402800000000 ] - [ 0.0010991000000000, -0.0039853300000000, 0.0052144000000000 ] - [ -0.0000941900000000, -0.0000157100000000, -0.0000269700000000 ] - [ -0.0039248600000000, -0.0011923700000000, -0.0008572300000000 ] - [ 0.0043359400000000, -0.0028181600000000, -0.0058865700000000 ] - [ 0.0003764200000000, 0.0007869100000000, -0.0008694700000000 ] - [ 0.0003734500000000, 0.0008677100000000, -0.0007965000000000 ] - [ 0.0017503100000000, 0.0002224700000000, 0.0017133500000000 ] - [ -0.0005702900000000, 0.0005531600000000, 0.0025630900000000 ] - [ 0.0004549200000000, 0.0001084000000000, 0.0004646500000000 ] - [ 0.0002524800000000, 0.0002891000000000, 0.0005825800000000 ] - [ 0.0001121800000000, -0.0009306100000000, 0.0002234700000000 ] - [ -0.0009072700000000, -0.0002501600000000, 0.0006577700000000 ] - [ 0.0010909100000000, 0.0064277100000000, 0.0043483000000000 ] - [ -0.0005804600000000, 0.0000161000000000, 0.0010330900000000 ] - [ -0.0022620800000000, 0.0039288400000000, 0.0020585200000000 ] - [ 0.0003410200000000, 0.0008242900000000, -0.0003057600000000 ] - [ -0.0031945900000000, -0.0030484800000000, 0.0002925400000000 ] - [ -0.0006552000000000, 0.0009311900000000, -0.0025171000000000 ] - [ -0.0004580800000000, 0.0018340500000000, -0.0034996700000000 ] - [ -0.0006395200000000, -0.0005920900000000, -0.0008722400000000 ] - [ 0.0024466300000000, 0.0028730300000000, -0.0035971300000000 ] - [ -0.0015805500000000, 0.0004830900000000, -0.0001702400000000 ] - [ -0.0006300800000000, -0.0004388500000000, 0.0016386700000000 ] - [ -0.0000024900000000, 0.0001454100000000, 0.0010390800000000 ] - [ -0.0012782900000000, -0.0007615600000000, 0.0020578700000000 ] - [ 0.0003061500000000, -0.0005783300000000, 0.0007039600000000 ] - [ 0.0082335700000000, 0.0007060200000000, -0.0004306700000000 ] - [ -0.0042488500000000, -0.0002113600000000, 0.0004540600000000 ] - [ 0.0006723900000000, -0.0003010500000000, -0.0004033300000000 ] - [ 0.0001908900000000, 0.0000116600000000, -0.0003013200000000 ] - [ -0.0002977500000000, 0.0000503200000000, 0.0011607500000000 ] - [ 0.0048090800000000, -0.0051992900000000, 0.0056280100000000 ] - [ 0.0001076400000000, 0.0005067000000000, 0.0004208300000000 ] - [ 0.0004500400000000, 0.0004110600000000, 0.0000147200000000 ] - [ -0.0046733700000000, 0.0015821700000000, 0.0139125000000000 ] - [ -0.0002506800000000, 0.0004939700000000, 0.0026629100000000 ] - [ 0.0000298800000000, 0.0013275200000000, 0.0021125600000000 ] - [ -0.0000088500000000, -0.0002515900000000, 0.0007369200000000 ] - [ 0.0002317000000000, 0.0018470000000000, -0.0056988600000000 ] - [ -0.0006442800000000, 0.0004709100000000, -0.0012592000000000 ] - [ 0.0004289700000000, -0.0011326400000000, -0.0016401300000000 ] - [ -0.0003285900000000, 0.0002063700000000, -0.0006930500000000 ] - [ -0.0003968400000000, -0.0002235700000000, 0.0012725600000000 ] - [ 0.0012855300000000, -0.0006189600000000, 0.0012224200000000 ] - [ -0.0027879500000000, 0.0006457300000000, 0.0145928100000000 ] - [ 0.0029316200000000, 0.0019515700000000, 0.0041983700000000 ] - [ 0.0001958900000000, 0.0002910700000000, -0.0014183300000000 ] - [ 0.0002066000000000, 0.0004386000000000, -0.0010875300000000 ] - [ -0.0001463000000000, 0.0005304500000000, -0.0039094200000000 ] - [ -0.0007125200000000, 0.0000124400000000, -0.0035487400000000 ] - [ 0.0033907600000000, 0.0025358900000000, -0.0007378400000000 ] - [ -0.0009192100000000, 0.0021636100000000, 0.0014063900000000 ] - [ 0.0021047100000000, -0.0034653400000000, -0.0010971700000000 ] - [ -0.0016236300000000, -0.0019250600000000, 0.0004091200000000 ] - [ -0.0033992800000000, -0.0040987200000000, -0.0014589400000000 ] - [ 0.0021205500000000, -0.0012061800000000, -0.0015763000000000 ] - [ -0.0020262900000000, 0.0017587800000000, 0.0001072300000000 ] - [ 0.0014695800000000, 0.0001375600000000, -0.0007573500000000 ] - [ -0.0034585200000000, 0.0022725500000000, 0.0192083300000000 ] - [ 0.0012905300000000, -0.0004737900000000, -0.0000612500000000 ] - [ -0.0007442400000000, -0.0010597400000000, 0.0012161500000000 ] - [ 0.0000733400000000, -0.0005290700000000, 0.0004790300000000 ] - [ 0.0058177700000000, 0.0020487800000000, -0.0080522800000000 ] - [ -0.0017417800000000, 0.0008420400000000, -0.0011362200000000 ] - [ 0.0000521700000000, -0.0012886900000000, -0.0011611900000000 ] - [ -0.0003664100000000, -0.0007580500000000, -0.0002963300000000 ]- atom: 33 displacement: [ 0.0022613042291234, 0.0000000000000000, -0.0097409703409542 ] forces: - [ 0.0010941500000000, -0.0018167200000000, 0.0000334300000000 ] - [ 0.0002618200000000, 0.0000492600000000, 0.0005443600000000 ] - [ 0.0006581300000000, 0.0019929600000000, 0.0001325900000000 ] - [ 0.0002882500000000, 0.0002999500000000, 0.0006474300000000 ] - [ -0.0000362900000000, 0.0012268400000000, 0.0015966900000000 ] - [ 0.0004891400000000, 0.0002490600000000, 0.0009662400000000 ] - [ -0.0000470900000000, -0.0004717700000000, 0.0013652200000000 ] - [ 0.0003783900000000, 0.0001959000000000, 0.0007230400000000 ] - [ 0.0040991000000000, 0.0019421400000000, -0.0083009400000000 ] - [ -0.0006903200000000, -0.0003069600000000, -0.0016521800000000 ] - [ -0.0002787400000000, -0.0000438900000000, -0.0011095400000000 ] - [ -0.0004024700000000, -0.0000964400000000, -0.0009966400000000 ] - [ -0.0002454800000000, -0.0002478000000000, 0.0008101800000000 ] - [ -0.0000112000000000, -0.0003828800000000, 0.0002472400000000 ] - [ -0.0004152700000000, -0.0002190300000000, -0.0004083000000000 ] - [ -0.0003697800000000, -0.0000471700000000, -0.0004982300000000 ] - [ 0.0006524400000000, 0.0005518300000000, 0.0005678900000000 ] - [ 0.0003441700000000, -0.0001008400000000, 0.0005599200000000 ] - [ 0.0047787000000000, 0.0071252700000000, -0.0089294100000000 ] - [ 0.0001660000000000, -0.0003018900000000, 0.0004865400000000 ] - [ 0.0003755300000000, -0.0003311300000000, 0.0010321100000000 ] - [ 0.0004213400000000, -0.0001887000000000, 0.0008799300000000 ] - [ 0.0000219100000000, -0.0000408600000000, 0.0022788700000000 ] - [ 0.0005193800000000, -0.0001837000000000, 0.0009765500000000 ] - [ -0.0022613400000000, 0.0000776000000000, 0.0009737000000000 ] - [ 0.0004816200000000, 0.0001823300000000, -0.0009064300000000 ] - [ -0.0004491200000000, 0.0002678000000000, -0.0006703700000000 ] - [ -0.0003621700000000, 0.0002832100000000, -0.0007888300000000 ] - [ 0.0049736400000000, 0.0007285300000000, 0.0087170800000000 ] - [ -0.0008863900000000, -0.0000768100000000, -0.0004143300000000 ] - [ -0.0002570600000000, 0.0002831700000000, -0.0007651800000000 ] - [ -0.0004935800000000, 0.0002799700000000, -0.0006888000000000 ] - [ -0.0179443600000000, 0.0049575900000000, 0.0730912000000000 ] - [ 0.0007046000000000, 0.0002060500000000, 0.0018208100000000 ] - [ -0.0000692500000000, -0.0002742100000000, 0.0014099900000000 ] - [ 0.0004298300000000, -0.0002925000000000, 0.0011564700000000 ] - [ 0.0009036700000000, -0.0002388600000000, -0.0025606700000000 ] - [ -0.0009787900000000, -0.0000673600000000, -0.0001182500000000 ] - [ 0.0003119400000000, -0.0005202600000000, 0.0000504700000000 ] - [ -0.0000293700000000, -0.0002114800000000, 0.0004751600000000 ] - [ 0.0038418700000000, 0.0073981800000000, -0.0092055000000000 ] - [ -0.0001588800000000, 0.0004082700000000, 0.0006251100000000 ] - [ -0.0002003100000000, -0.0012268700000000, 0.0009091900000000 ] - [ -0.0002462300000000, -0.0002781800000000, 0.0008051900000000 ] - [ 0.0021463100000000, -0.0064775700000000, -0.0094985300000000 ] - [ -0.0000774000000000, -0.0000137000000000, 0.0006388600000000 ] - [ 0.0000024800000000, 0.0004915700000000, 0.0009479700000000 ] - [ 0.0003293400000000, 0.0000097700000000, 0.0009352700000000 ] - [ -0.0026131800000000, -0.0023847000000000, 0.0019890600000000 ] - [ 0.0003879100000000, -0.0002892600000000, -0.0003859700000000 ] - [ -0.0020192400000000, 0.0012173900000000, 0.0021245400000000 ] - [ 0.0004987400000000, 0.0000143100000000, -0.0003607800000000 ] - [ 0.0006580500000000, 0.0004066100000000, -0.0027287600000000 ] - [ -0.0005105500000000, 0.0004719100000000, -0.0012722100000000 ] - [ 0.0005889500000000, -0.0000453300000000, -0.0027442000000000 ] - [ -0.0008030200000000, -0.0003007700000000, -0.0013373800000000 ] - [ -0.0000942800000000, 0.0009156500000000, -0.0001391900000000 ] - [ 0.0000296700000000, 0.0003825700000000, -0.0002229600000000 ] - [ 0.0067865500000000, -0.0075887000000000, -0.0064125300000000 ] - [ -0.0002468500000000, 0.0000228800000000, -0.0000494800000000 ] - [ -0.0002734800000000, -0.0010895100000000, -0.0015674700000000 ] - [ 0.0002221700000000, -0.0003677900000000, -0.0013328300000000 ] - [ -0.0011667300000000, 0.0040664300000000, -0.0068494400000000 ] - [ 0.0000007500000000, 0.0001295200000000, -0.0016504300000000 ] - [ 0.0046363200000000, 0.0015462700000000, 0.0006416600000000 ] - [ -0.0035996300000000, 0.0031678600000000, 0.0057163400000000 ] - [ 0.0003340800000000, -0.0004282200000000, 0.0006390600000000 ] - [ 0.0003390200000000, -0.0005075700000000, 0.0005637900000000 ] - [ -0.0010295800000000, 0.0001397800000000, -0.0019593400000000 ] - [ 0.0012732900000000, -0.0001920600000000, -0.0028130200000000 ] - [ 0.0002567300000000, 0.0002520100000000, -0.0007081000000000 ] - [ 0.0004574000000000, 0.0000675300000000, -0.0008268200000000 ] - [ -0.0008286300000000, 0.0012994000000000, 0.0000194600000000 ] - [ 0.0001994200000000, 0.0006125700000000, -0.0004171900000000 ] - [ -0.0018072100000000, -0.0061421600000000, -0.0041472200000000 ] - [ -0.0001252900000000, 0.0003423700000000, -0.0007867600000000 ] - [ 0.0015694500000000, -0.0036103600000000, -0.0018430300000000 ] - [ -0.0010540600000000, -0.0004679700000000, 0.0005395500000000 ] - [ 0.0024771400000000, 0.0033882900000000, -0.0000641300000000 ] - [ -0.0000637700000000, -0.0005633900000000, 0.0027366200000000 ] - [ -0.0002480100000000, -0.0021890500000000, 0.0037387200000000 ] - [ -0.0000724100000000, 0.0002330000000000, 0.0011189900000000 ] - [ -0.0031396800000000, -0.0032139200000000, 0.0038868800000000 ] - [ 0.0008257800000000, -0.0008080800000000, 0.0004517000000000 ] - [ -0.0000832300000000, 0.0000885500000000, -0.0014093100000000 ] - [ -0.0007089400000000, -0.0005054300000000, -0.0008050500000000 ] - [ 0.0005650100000000, 0.0003968700000000, -0.0018261700000000 ] - [ -0.0010118300000000, 0.0002176400000000, -0.0004719400000000 ] - [ -0.0075563300000000, -0.0010783900000000, 0.0001270000000000 ] - [ 0.0049431600000000, -0.0001277500000000, -0.0007047400000000 ] - [ 0.0000363100000000, -0.0000547600000000, 0.0001576600000000 ] - [ 0.0005224000000000, -0.0003738900000000, 0.0000590400000000 ] - [ 0.0010146500000000, -0.0004076300000000, -0.0013954800000000 ] - [ -0.0041434100000000, 0.0049058400000000, -0.0059263500000000 ] - [ 0.0006054600000000, -0.0008693400000000, -0.0006591400000000 ] - [ 0.0002586200000000, -0.0007727000000000, -0.0002514700000000 ] - [ 0.0041205500000000, -0.0005746900000000, -0.0136909300000000 ] - [ -0.0000956200000000, 0.0002906600000000, -0.0024978100000000 ] - [ -0.0004154300000000, -0.0005633200000000, -0.0019324800000000 ] - [ -0.0003512800000000, 0.0010126500000000, -0.0005591500000000 ] - [ -0.0005996500000000, -0.0010897500000000, 0.0058909300000000 ] - [ 0.0002761700000000, 0.0003021400000000, 0.0014336100000000 ] - [ -0.0008000400000000, 0.0019233500000000, 0.0018181300000000 ] - [ -0.0000401300000000, 0.0005673200000000, 0.0008671300000000 ] - [ 0.0007723800000000, 0.0010087000000000, -0.0014581200000000 ] - [ -0.0009217900000000, 0.0013948400000000, -0.0014051000000000 ] - [ 0.0032662500000000, 0.0000477400000000, -0.0147999000000000 ] - [ -0.0025764300000000, -0.0011831300000000, -0.0043581300000000 ] - [ 0.0001665000000000, 0.0004787100000000, 0.0012520900000000 ] - [ 0.0001661800000000, 0.0003312100000000, 0.0009203000000000 ] - [ 0.0004968500000000, 0.0002417100000000, 0.0037300300000000 ] - [ 0.0010993700000000, 0.0007679700000000, 0.0033981800000000 ] - [ -0.0030459400000000, -0.0033172300000000, 0.0005503400000000 ] - [ 0.0013003700000000, -0.0029441500000000, -0.0016019300000000 ] - [ -0.0017580000000000, 0.0027004400000000, 0.0009070900000000 ] - [ 0.0020050000000000, 0.0011609600000000, -0.0006004100000000 ] - [ 0.0037440600000000, 0.0033195700000000, 0.0013143800000000 ] - [ -0.0017481600000000, 0.0004207800000000, 0.0014156200000000 ] - [ 0.0023842000000000, -0.0025216000000000, -0.0002529600000000 ] - [ -0.0010954300000000, -0.0009028200000000, 0.0005933500000000 ] - [ 0.0024972300000000, -0.0033511300000000, -0.0204613100000000 ] - [ -0.0016549800000000, -0.0002919700000000, 0.0002212500000000 ] - [ 0.0003767200000000, 0.0002876500000000, -0.0010551900000000 ] - [ -0.0004412100000000, -0.0002459500000000, -0.0003130000000000 ] - [ -0.0061408300000000, -0.0028089600000000, 0.0081820700000000 ] - [ 0.0013816900000000, -0.0016205000000000, 0.0013326200000000 ] - [ -0.0004194500000000, 0.0005161400000000, 0.0013491100000000 ] - [ 0.0000003500000000, -0.0000135200000000, 0.0004764300000000 ]- atom: 65 displacement: [ 0.0099999479499909, 0.0000000000000000, -0.0000322644924315 ] forces: - [ -0.0007661100000000, 0.0018946700000000, 0.0007999100000000 ] - [ -0.0003486200000000, -0.0021250300000000, 0.0013911400000000 ] - [ -0.0003861100000000, -0.0003557200000000, 0.0006802400000000 ] - [ 0.0005088300000000, 0.0014533000000000, 0.0005006500000000 ] - [ 0.0002269600000000, 0.0002804900000000, 0.0005812300000000 ] - [ 0.0005963300000000, -0.0001736000000000, 0.0004640600000000 ] - [ 0.0002291500000000, 0.0001768300000000, 0.0007398500000000 ] - [ 0.0006281400000000, 0.0001122100000000, 0.0010631500000000 ] - [ 0.0029429400000000, 0.0015459500000000, 0.0006941400000000 ] - [ -0.0021871200000000, -0.0009557900000000, -0.0009722600000000 ] - [ -0.0000278700000000, -0.0006169600000000, -0.0008360300000000 ] - [ -0.0005909700000000, -0.0000115300000000, -0.0008199300000000 ] - [ 0.0003121200000000, -0.0005148000000000, -0.0004318700000000 ] - [ -0.0008953000000000, -0.0001409100000000, -0.0012089800000000 ] - [ -0.0002510200000000, -0.0001264500000000, -0.0006375400000000 ] - [ -0.0005033200000000, -0.0001327700000000, -0.0007358800000000 ] - [ -0.0000303800000000, 0.0001500300000000, 0.0007973200000000 ] - [ 0.0003107600000000, -0.0008964800000000, 0.0005764000000000 ] - [ -0.0004416500000000, -0.0007608700000000, 0.0011015100000000 ] - [ 0.0013305000000000, 0.0014316100000000, -0.0003354200000000 ] - [ 0.0002576000000000, 0.0000966500000000, 0.0005353700000000 ] - [ 0.0005495200000000, -0.0002446800000000, 0.0007781300000000 ] - [ 0.0001756200000000, -0.0005169800000000, -0.0000086100000000 ] - [ 0.0001822800000000, 0.0000508500000000, 0.0016652500000000 ] - [ 0.0029217300000000, -0.0020476700000000, -0.0068761900000000 ] - [ -0.0019200500000000, 0.0000186200000000, -0.0003582900000000 ] - [ -0.0001142300000000, 0.0003219600000000, -0.0007560200000000 ] - [ -0.0005717900000000, 0.0002207300000000, -0.0007163000000000 ] - [ -0.0004417200000000, 0.0001619400000000, 0.0002039100000000 ] - [ -0.0010445000000000, 0.0003241200000000, -0.0018893800000000 ] - [ -0.0002316200000000, 0.0001891300000000, -0.0006504700000000 ] - [ -0.0005039900000000, 0.0001097100000000, -0.0008244000000000 ] - [ 0.0063517200000000, 0.0011361500000000, -0.0020663500000000 ] - [ 0.0115256900000000, -0.0042140600000000, 0.0076366400000000 ] - [ -0.0000054200000000, -0.0000208600000000, 0.0008471100000000 ] - [ 0.0000826200000000, 0.0002635100000000, 0.0008651800000000 ] - [ -0.0008242000000000, 0.0005229700000000, 0.0020557900000000 ] - [ 0.0004703100000000, -0.0004404200000000, -0.0000248200000000 ] - [ 0.0000151200000000, -0.0001966100000000, 0.0009302000000000 ] - [ 0.0002456100000000, -0.0003378000000000, 0.0007752100000000 ] - [ 0.0132356100000000, -0.0030368600000000, 0.0119559600000000 ] - [ 0.0051587200000000, 0.0035863600000000, -0.0027210300000000 ] - [ -0.0000072200000000, 0.0004722200000000, 0.0011525000000000 ] - [ 0.0001460100000000, -0.0004716700000000, 0.0006909200000000 ] - [ 0.0004293100000000, -0.0000562500000000, 0.0002510300000000 ] - [ 0.0007670300000000, -0.0016087900000000, 0.0055825400000000 ] - [ 0.0002648500000000, 0.0001789200000000, 0.0006296400000000 ] - [ -0.0000815400000000, 0.0002205500000000, 0.0009047300000000 ] - [ 0.0011968900000000, -0.0035442000000000, -0.0034566600000000 ] - [ 0.0026327300000000, 0.0019994900000000, -0.0005056700000000 ] - [ 0.0031714900000000, 0.0036239700000000, -0.0020695800000000 ] - [ -0.0000175400000000, -0.0011676600000000, -0.0001092900000000 ] - [ -0.0003821800000000, -0.0003064300000000, 0.0005769600000000 ] - [ 0.0006084200000000, 0.0004220000000000, -0.0009237100000000 ] - [ -0.0008693900000000, 0.0000810800000000, -0.0005457400000000 ] - [ 0.0004507400000000, -0.0002580000000000, -0.0012940700000000 ] - [ -0.0002574000000000, -0.0014721900000000, -0.0009916400000000 ] - [ 0.0003977400000000, 0.0005977600000000, -0.0010203000000000 ] - [ 0.0018289700000000, 0.0074938300000000, 0.0024691800000000 ] - [ 0.0079979600000000, -0.0046188800000000, -0.0002076600000000 ] - [ -0.0000073500000000, -0.0003536000000000, -0.0011120500000000 ] - [ 0.0001630200000000, 0.0004859400000000, -0.0004286400000000 ] - [ -0.0000290600000000, 0.0001782700000000, -0.0017858000000000 ] - [ -0.0002702900000000, -0.0004422500000000, -0.0002107900000000 ] - [ -0.0828590800000000, 0.0026614300000000, 0.0009961600000000 ] - [ 0.0034861000000000, 0.0001884000000000, -0.0000677800000000 ] - [ -0.0002656400000000, 0.0001297700000000, -0.0001735600000000 ] - [ 0.0010029800000000, 0.0001638100000000, 0.0000963200000000 ] - [ 0.0001530900000000, 0.0001576200000000, -0.0018106000000000 ] - [ 0.0015639400000000, 0.0004788700000000, 0.0009874400000000 ] - [ -0.0000673000000000, 0.0001907500000000, -0.0003521400000000 ] - [ 0.0006380200000000, 0.0001120100000000, -0.0000392300000000 ] - [ 0.0009894200000000, -0.0007487700000000, 0.0004031100000000 ] - [ -0.0029166900000000, 0.0000424100000000, 0.0002953500000000 ] - [ 0.0009904300000000, 0.0010815700000000, 0.0008022600000000 ] - [ -0.0029341400000000, -0.0040624400000000, -0.0031570800000000 ] - [ 0.0006536200000000, 0.0000075200000000, 0.0000525600000000 ] - [ -0.0030662500000000, 0.0023261700000000, 0.0010893300000000 ] - [ 0.0006587200000000, -0.0000263900000000, 0.0005844400000000 ] - [ -0.0030722600000000, 0.0012294300000000, -0.0021000200000000 ] - [ 0.0009090500000000, -0.0006359800000000, 0.0003470100000000 ] - [ -0.0039856700000000, 0.0051645900000000, -0.0008905800000000 ] - [ 0.0023470300000000, 0.0001526400000000, -0.0000096500000000 ] - [ -0.0045737000000000, -0.0032120100000000, 0.0019572300000000 ] - [ 0.0003147500000000, -0.0007676300000000, 0.0008538800000000 ] - [ -0.0010112100000000, 0.0000810100000000, -0.0000157800000000 ] - [ -0.0000921200000000, -0.0000613000000000, 0.0003484300000000 ] - [ -0.0004434600000000, -0.0003639200000000, -0.0008704500000000 ] - [ -0.0045829300000000, -0.0014721400000000, -0.0084815500000000 ] - [ 0.0028385800000000, 0.0004333100000000, 0.0006822100000000 ] - [ -0.0001679300000000, 0.0002789500000000, -0.0002488200000000 ] - [ 0.0008950000000000, -0.0000769500000000, -0.0000329300000000 ] - [ -0.0046404100000000, 0.0014224200000000, -0.0065819900000000 ] - [ 0.0028359600000000, 0.0001615500000000, 0.0007840200000000 ] - [ -0.0001647600000000, -0.0003092000000000, -0.0001243600000000 ] - [ 0.0008966700000000, -0.0006476000000000, -0.0002014900000000 ] - [ -0.0044523700000000, 0.0018552400000000, 0.0012620000000000 ] - [ 0.0178291900000000, 0.0047978200000000, 0.0052590500000000 ] - [ -0.0017195800000000, -0.0000996200000000, 0.0000654400000000 ] - [ 0.0009581200000000, 0.0003217100000000, -0.0007419100000000 ] - [ -0.0021846300000000, 0.0009302000000000, -0.0041962400000000 ] - [ 0.0004334100000000, -0.0012296900000000, 0.0029403700000000 ] - [ -0.0005277500000000, 0.0002033800000000, -0.0003398800000000 ] - [ -0.0002003000000000, 0.0015328400000000, 0.0010004500000000 ] - [ 0.0030435000000000, 0.0019278300000000, 0.0004603800000000 ] - [ -0.0012926100000000, -0.0004106200000000, -0.0000668000000000 ] - [ 0.0089358600000000, -0.0052724400000000, 0.0031692100000000 ] - [ -0.0053563800000000, 0.0020016000000000, -0.0016990800000000 ] - [ 0.0009616000000000, 0.0009371400000000, -0.0002409000000000 ] - [ -0.0006747000000000, 0.0004111200000000, -0.0004177900000000 ] - [ 0.0021177200000000, 0.0004983200000000, 0.0016458100000000 ] - [ -0.0011016200000000, 0.0001471000000000, -0.0005492500000000 ] - [ 0.0133275400000000, 0.0020493200000000, -0.0025464600000000 ] - [ -0.0037842500000000, -0.0011338300000000, -0.0000045800000000 ] - [ 0.0040003800000000, -0.0015340700000000, -0.0009326500000000 ] - [ -0.0020610300000000, 0.0012204800000000, 0.0004884600000000 ] - [ 0.0016681700000000, 0.0009120500000000, 0.0019338100000000 ] - [ -0.0018007500000000, -0.0011190600000000, -0.0015761500000000 ] - [ 0.0006104600000000, -0.0010603100000000, 0.0015575000000000 ] - [ -0.0003794300000000, -0.0000784900000000, -0.0006569800000000 ] - [ -0.0074574600000000, -0.0040656200000000, -0.0010011000000000 ] - [ 0.0188744400000000, -0.0037328500000000, -0.0039279500000000 ] - [ -0.0011412000000000, 0.0002365500000000, 0.0000172800000000 ] - [ 0.0001471800000000, -0.0008328200000000, 0.0008391800000000 ] - [ -0.0013042900000000, -0.0006273100000000, -0.0003171100000000 ] - [ 0.0023659200000000, 0.0006592800000000, 0.0013050600000000 ] - [ -0.0006083100000000, -0.0002534900000000, -0.0000652400000000 ] - [ 0.0001383200000000, -0.0009066900000000, -0.0001501600000000 ]- atom: 65 displacement: [ -0.0099999479499909, 0.0000000000000000, 0.0000322644924315 ] forces: - [ 0.0015309300000000, -0.0015336100000000, 0.0006816800000000 ] - [ 0.0011166800000000, 0.0024697800000000, 0.0000864500000000 ] - [ 0.0011453800000000, 0.0007238500000000, 0.0007955600000000 ] - [ 0.0002592900000000, -0.0010676400000000, 0.0009728900000000 ] - [ 0.0005374200000000, 0.0000857200000000, 0.0008920200000000 ] - [ 0.0001712500000000, 0.0005442300000000, 0.0010125700000000 ] - [ 0.0005384200000000, 0.0001899500000000, 0.0007370600000000 ] - [ 0.0001400500000000, 0.0002537100000000, 0.0004154200000000 ] - [ -0.0042559400000000, -0.0017406300000000, -0.0018317400000000 ] - [ 0.0014146900000000, 0.0005808000000000, -0.0005101400000000 ] - [ -0.0007332200000000, 0.0002497900000000, -0.0006466800000000 ] - [ -0.0001748400000000, -0.0003510400000000, -0.0006608200000000 ] - [ -0.0010845100000000, 0.0001419100000000, -0.0010481800000000 ] - [ 0.0001328900000000, -0.0002259900000000, -0.0002701800000000 ] - [ -0.0005184600000000, -0.0002413600000000, -0.0008359000000000 ] - [ -0.0002637100000000, -0.0002361200000000, -0.0007391700000000 ] - [ 0.0007992700000000, -0.0005117700000000, 0.0006790900000000 ] - [ 0.0004617600000000, 0.0005333700000000, 0.0009063800000000 ] - [ 0.0012009200000000, 0.0004064900000000, 0.0003753700000000 ] - [ -0.0005514700000000, -0.0017841200000000, 0.0018079400000000 ] - [ 0.0005066700000000, -0.0004560400000000, 0.0009394100000000 ] - [ 0.0002216900000000, -0.0001182300000000, 0.0006977400000000 ] - [ 0.0005924800000000, 0.0001565600000000, 0.0014845800000000 ] - [ 0.0005798500000000, -0.0004082100000000, -0.0001733700000000 ] - [ -0.0038074200000000, 0.0023545400000000, 0.0052541600000000 ] - [ 0.0011451900000000, 0.0003465800000000, -0.0011129700000000 ] - [ -0.0006543700000000, 0.0000425200000000, -0.0007212300000000 ] - [ -0.0001955500000000, 0.0001398300000000, -0.0007617700000000 ] - [ -0.0003329200000000, 0.0001942600000000, -0.0016851700000000 ] - [ 0.0002780900000000, 0.0000333300000000, 0.0004048500000000 ] - [ -0.0005378500000000, 0.0001752100000000, -0.0008240900000000 ] - [ -0.0002647400000000, 0.0002555200000000, -0.0006498000000000 ] - [ -0.0063197800000000, -0.0012673000000000, 0.0037739700000000 ] - [ -0.0113049800000000, 0.0040412100000000, -0.0058499500000000 ] - [ 0.0000930400000000, -0.0000947500000000, 0.0008213800000000 ] - [ -0.0000062500000000, -0.0003829800000000, 0.0008028700000000 ] - [ 0.0009117100000000, -0.0006393300000000, -0.0003839500000000 ] - [ -0.0003936100000000, 0.0003263600000000, 0.0016837900000000 ] - [ 0.0000699700000000, 0.0000762400000000, 0.0007415500000000 ] - [ -0.0001632700000000, 0.0002190800000000, 0.0008935100000000 ] - [ -0.0132481400000000, 0.0031980800000000, -0.0104058800000000 ] - [ -0.0050363700000000, -0.0034314000000000, 0.0043522500000000 ] - [ 0.0000906400000000, -0.0003631700000000, 0.0005193300000000 ] - [ -0.0000688000000000, 0.0005739600000000, 0.0009792000000000 ] - [ -0.0003392300000000, 0.0001758000000000, 0.0014273700000000 ] - [ -0.0006839300000000, 0.0017182800000000, -0.0039088200000000 ] - [ -0.0001816100000000, -0.0000602600000000, 0.0010387400000000 ] - [ 0.0001593600000000, -0.0001042900000000, 0.0007637600000000 ] - [ -0.0012708600000000, 0.0034474800000000, 0.0017948900000000 ] - [ -0.0027267400000000, -0.0021105400000000, -0.0011590500000000 ] - [ -0.0032274000000000, -0.0037050100000000, 0.0003920200000000 ] - [ -0.0000691100000000, 0.0010401700000000, -0.0015562500000000 ] - [ 0.0003153600000000, 0.0001981000000000, -0.0022051000000000 ] - [ -0.0006944200000000, -0.0005379900000000, -0.0007517800000000 ] - [ 0.0007849200000000, -0.0001925900000000, -0.0011248600000000 ] - [ -0.0005349400000000, 0.0001437200000000, -0.0003797800000000 ] - [ 0.0002017500000000, 0.0015682300000000, -0.0006929100000000 ] - [ -0.0004858700000000, -0.0004749500000000, -0.0006484600000000 ] - [ -0.0018800300000000, -0.0073974200000000, -0.0041495700000000 ] - [ -0.0080108000000000, 0.0046993700000000, -0.0014546500000000 ] - [ -0.0000736100000000, 0.0004601800000000, -0.0005536800000000 ] - [ -0.0002461900000000, -0.0003701100000000, -0.0012404200000000 ] - [ -0.0000479400000000, -0.0000642300000000, 0.0001164400000000 ] - [ 0.0001819900000000, 0.0005551800000000, -0.0014538400000000 ] - [ 0.0830706200000000, -0.0018247000000000, -0.0013687900000000 ] - [ -0.0027675400000000, 0.0001756600000000, -0.0001712900000000 ] - [ 0.0009785200000000, 0.0002225200000000, -0.0000654300000000 ] - [ -0.0002865600000000, 0.0001903000000000, -0.0003325600000000 ] - [ 0.0005600400000000, 0.0001985200000000, 0.0015666700000000 ] - [ -0.0008504400000000, -0.0001207700000000, -0.0012248200000000 ] - [ 0.0007785500000000, 0.0001656700000000, 0.0001139900000000 ] - [ 0.0000770100000000, 0.0002447500000000, -0.0001992200000000 ] - [ -0.0016969900000000, 0.0011140800000000, -0.0001665400000000 ] - [ 0.0021847500000000, 0.0003081200000000, -0.0000478200000000 ] - [ -0.0016981400000000, -0.0007253800000000, -0.0005661000000000 ] - [ 0.0021885400000000, 0.0043788600000000, 0.0033550600000000 ] - [ -0.0013675900000000, 0.0003540000000000, 0.0001879700000000 ] - [ 0.0023426000000000, -0.0019570900000000, -0.0008536300000000 ] - [ -0.0013673300000000, 0.0003785300000000, -0.0003398500000000 ] - [ 0.0023584500000000, -0.0008662700000000, 0.0023486500000000 ] - [ -0.0016191700000000, 0.0002843700000000, -0.0001060500000000 ] - [ 0.0032341900000000, -0.0055577800000000, 0.0011168500000000 ] - [ -0.0030484900000000, -0.0005219600000000, 0.0002489400000000 ] - [ 0.0038315900000000, 0.0028573800000000, -0.0017093400000000 ] - [ -0.0010235100000000, 0.0004107200000000, -0.0006165600000000 ] - [ 0.0002934000000000, -0.0004408000000000, 0.0002558800000000 ] - [ -0.0006194800000000, -0.0002973100000000, -0.0001098500000000 ] - [ -0.0002709600000000, 0.0000082200000000, 0.0011022100000000 ] - [ 0.0053392100000000, 0.0011232500000000, 0.0081410900000000 ] - [ -0.0021170200000000, -0.0007834600000000, -0.0009108000000000 ] - [ 0.0008792800000000, -0.0006363000000000, 0.0000059400000000 ] - [ -0.0001787400000000, -0.0002817300000000, -0.0002070000000000 ] - [ 0.0052701300000000, -0.0017453800000000, 0.0064120000000000 ] - [ -0.0021211200000000, -0.0005188800000000, -0.0010304700000000 ] - [ 0.0008793900000000, -0.0000567600000000, -0.0001108200000000 ] - [ -0.0001780300000000, 0.0002856900000000, -0.0000354100000000 ] - [ 0.0040902800000000, -0.0010979700000000, -0.0010990300000000 ] - [ -0.0179231200000000, -0.0037642600000000, -0.0046093000000000 ] - [ 0.0013388500000000, 0.0008773200000000, 0.0001048700000000 ] - [ -0.0013171200000000, 0.0004588900000000, 0.0009167100000000 ] - [ 0.0018046200000000, -0.0001626900000000, 0.0043735300000000 ] - [ -0.0007662500000000, 0.0020021500000000, -0.0027494200000000 ] - [ 0.0001577900000000, 0.0005761900000000, 0.0005124700000000 ] - [ -0.0001681200000000, -0.0007467100000000, -0.0008206200000000 ] - [ -0.0026892600000000, -0.0011475300000000, -0.0006192300000000 ] - [ 0.0016618800000000, 0.0011839800000000, -0.0001062600000000 ] - [ -0.0086684000000000, 0.0058708700000000, -0.0032794400000000 ] - [ 0.0056964900000000, -0.0012074100000000, 0.0015162100000000 ] - [ -0.0005919100000000, -0.0001488300000000, 0.0000638400000000 ] - [ 0.0010420800000000, 0.0003632400000000, 0.0002477000000000 ] - [ -0.0017513300000000, 0.0002522100000000, -0.0018189600000000 ] - [ 0.0014675100000000, 0.0006287200000000, 0.0003789900000000 ] - [ -0.0130031500000000, -0.0027990900000000, 0.0023261400000000 ] - [ 0.0041403400000000, 0.0003411200000000, -0.0001641400000000 ] - [ -0.0036202400000000, 0.0007551700000000, 0.0007488000000000 ] - [ 0.0024181400000000, -0.0019813300000000, -0.0006552000000000 ] - [ -0.0013126200000000, -0.0016704600000000, -0.0021080800000000 ] - [ 0.0021705300000000, 0.0003382600000000, 0.0013996300000000 ] - [ -0.0002407000000000, 0.0002871600000000, -0.0017210900000000 ] - [ 0.0007456900000000, -0.0006902000000000, 0.0004810600000000 ] - [ 0.0070904900000000, 0.0033084200000000, 0.0011907700000000 ] - [ -0.0182383500000000, 0.0022770800000000, 0.0035475900000000 ] - [ 0.0007624000000000, -0.0010074200000000, 0.0001524500000000 ] - [ -0.0005027000000000, 0.0000755600000000, -0.0006714500000000 ] - [ 0.0009318400000000, -0.0001486800000000, 0.0004825400000000 ] - [ -0.0027094500000000, -0.0014495200000000, -0.0011177000000000 ] - [ 0.0002365000000000, -0.0005233900000000, 0.0002362300000000 ] - [ -0.0005006200000000, 0.0001347900000000, 0.0003234000000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0016790000000000, 0.0000688700000000, 0.0009142200000000 ] - [ -0.0022288800000000, 0.0001917800000000, 0.0016816900000000 ] - [ -0.0005238900000000, -0.0005922800000000, 0.0004458300000000 ] - [ 0.0012756800000000, -0.0009441900000000, 0.0003560100000000 ] - [ 0.0006103300000000, 0.0002541900000000, 0.0013386900000000 ] - [ 0.0003513500000000, -0.0000121600000000, 0.0002818100000000 ] - [ 0.0002440100000000, 0.0001024500000000, 0.0007795500000000 ] - [ 0.0006903400000000, -0.0000356400000000, 0.0011695400000000 ] - [ 0.0011081300000000, 0.0077562100000000, -0.0009861400000000 ] - [ -0.0005290100000000, 0.0009266600000000, -0.0006345000000000 ] - [ -0.0000776300000000, -0.0016261500000000, -0.0009815300000000 ] - [ -0.0004126500000000, -0.0007194400000000, -0.0007165100000000 ] - [ -0.0008214800000000, 0.0008154600000000, -0.0006423300000000 ] - [ -0.0004583800000000, 0.0000229900000000, -0.0011721700000000 ] - [ -0.0003470000000000, -0.0006677000000000, -0.0006756100000000 ] - [ -0.0003715200000000, -0.0004314700000000, -0.0007110700000000 ] - [ 0.0007859700000000, -0.0006150000000000, 0.0007505600000000 ] - [ -0.0005591100000000, -0.0011811800000000, -0.0005540300000000 ] - [ -0.0004115600000000, 0.0001619200000000, 0.0010732100000000 ] - [ 0.0017526700000000, -0.0005405100000000, 0.0020586500000000 ] - [ 0.0009954800000000, -0.0007330300000000, 0.0010790200000000 ] - [ -0.0001156500000000, -0.0004134900000000, 0.0010340500000000 ] - [ 0.0000509900000000, 0.0000253700000000, -0.0001786700000000 ] - [ 0.0007017700000000, -0.0000545900000000, 0.0001147400000000 ] - [ -0.0029626200000000, 0.0063259800000000, -0.0047069800000000 ] - [ 0.0000818700000000, 0.0008952300000000, -0.0011187100000000 ] - [ -0.0004366300000000, -0.0010849700000000, -0.0005530500000000 ] - [ -0.0004842700000000, -0.0002076500000000, -0.0007309900000000 ] - [ -0.0004650600000000, 0.0006761900000000, -0.0003417400000000 ] - [ -0.0005881200000000, 0.0007782600000000, -0.0001622400000000 ] - [ -0.0003438300000000, -0.0003767200000000, -0.0007529100000000 ] - [ -0.0004506700000000, -0.0001696000000000, -0.0008255800000000 ] - [ 0.0034948900000000, -0.0037498800000000, 0.0002276000000000 ] - [ -0.0044193200000000, -0.0047357000000000, -0.0032799200000000 ] - [ -0.0010657600000000, 0.0022144500000000, 0.0012009400000000 ] - [ 0.0003247700000000, 0.0022167700000000, 0.0016078200000000 ] - [ 0.0006826300000000, -0.0015445700000000, 0.0010275000000000 ] - [ -0.0000024800000000, -0.0010810400000000, 0.0012062800000000 ] - [ -0.0004995200000000, 0.0012301600000000, 0.0006334600000000 ] - [ -0.0000709400000000, 0.0007861000000000, 0.0009194800000000 ] - [ -0.0064603200000000, -0.0050072000000000, -0.0015723600000000 ] - [ -0.0002290100000000, -0.0047007300000000, 0.0008187400000000 ] - [ 0.0007988600000000, 0.0023742500000000, 0.0011357100000000 ] - [ 0.0007811800000000, 0.0021986900000000, 0.0008047100000000 ] - [ -0.0003735400000000, -0.0010640700000000, 0.0005022000000000 ] - [ 0.0009411400000000, -0.0028076900000000, 0.0062325700000000 ] - [ 0.0006518200000000, 0.0011622500000000, 0.0002711600000000 ] - [ -0.0000334900000000, 0.0010108900000000, 0.0002122500000000 ] - [ -0.0031821200000000, 0.0001799500000000, 0.0017484000000000 ] - [ 0.0033192500000000, 0.0006778000000000, -0.0008138900000000 ] - [ 0.0063995900000000, 0.0079702900000000, -0.0031965800000000 ] - [ -0.0008603500000000, 0.0006717100000000, -0.0016871700000000 ] - [ -0.0024727600000000, -0.0005241400000000, -0.0078814100000000 ] - [ 0.0000038200000000, -0.0002868800000000, -0.0006575600000000 ] - [ 0.0002375100000000, 0.0004198900000000, 0.0003707900000000 ] - [ -0.0001377600000000, 0.0002029700000000, -0.0004131300000000 ] - [ -0.0040350700000000, 0.0043849000000000, 0.0003109300000000 ] - [ 0.0011026800000000, 0.0003042200000000, -0.0009920000000000 ] - [ 0.0072959800000000, 0.0062315200000000, 0.0039752100000000 ] - [ -0.0054141400000000, 0.0032355100000000, -0.0014149100000000 ] - [ -0.0001534500000000, 0.0006280600000000, -0.0011339400000000 ] - [ 0.0001465900000000, 0.0005971400000000, -0.0004577100000000 ] - [ 0.0003378600000000, -0.0004479700000000, -0.0013368300000000 ] - [ -0.0003872300000000, -0.0004867100000000, -0.0013216200000000 ] - [ 0.0025459200000000, -0.0765648100000000, -0.0031306500000000 ] - [ 0.0003594100000000, -0.0012803800000000, -0.0001416800000000 ] - [ 0.0003084100000000, 0.0039871200000000, -0.0001287100000000 ] - [ 0.0003432800000000, 0.0015745700000000, 0.0000644700000000 ] - [ 0.0003367600000000, -0.0009403400000000, -0.0000596200000000 ] - [ 0.0006558800000000, -0.0008757000000000, -0.0001916900000000 ] - [ 0.0003687200000000, 0.0015822800000000, -0.0004738600000000 ] - [ 0.0002896600000000, 0.0008955000000000, -0.0001722500000000 ] - [ -0.0012619600000000, 0.0003527000000000, -0.0000440200000000 ] - [ 0.0038694300000000, 0.0019077000000000, -0.0026873200000000 ] - [ 0.0005745900000000, 0.0003594200000000, 0.0009912500000000 ] - [ -0.0002085700000000, 0.0019202900000000, 0.0028498900000000 ] - [ -0.0001557000000000, 0.0002318700000000, 0.0000990000000000 ] - [ -0.0013884100000000, 0.0015916400000000, 0.0024686000000000 ] - [ -0.0001866700000000, 0.0002389200000000, -0.0004636500000000 ] - [ -0.0025000700000000, 0.0016068800000000, -0.0040809500000000 ] - [ -0.0008171600000000, -0.0002264500000000, 0.0001067200000000 ] - [ 0.0050603600000000, 0.0155972400000000, 0.0018462600000000 ] - [ -0.0000237900000000, -0.0000689400000000, 0.0003412300000000 ] - [ -0.0033618600000000, 0.0090378500000000, 0.0000529600000000 ] - [ -0.0009491300000000, 0.0004357500000000, -0.0001951200000000 ] - [ -0.0000946800000000, -0.0001874800000000, -0.0000209200000000 ] - [ -0.0002396600000000, -0.0003435600000000, 0.0001477000000000 ] - [ -0.0005436400000000, -0.0004406100000000, -0.0001480700000000 ] - [ -0.0012198900000000, -0.0077125900000000, -0.0025733600000000 ] - [ 0.0000100900000000, -0.0014767400000000, -0.0007407900000000 ] - [ 0.0004825200000000, 0.0021535400000000, 0.0000345400000000 ] - [ 0.0008214400000000, 0.0009451200000000, -0.0002734300000000 ] - [ 0.0016414400000000, -0.0077345900000000, 0.0024181600000000 ] - [ -0.0002501600000000, -0.0014747600000000, 0.0003037700000000 ] - [ -0.0000996800000000, 0.0021566600000000, -0.0000477900000000 ] - [ 0.0002540300000000, 0.0009472300000000, -0.0000289600000000 ] - [ 0.0007483000000000, 0.0031783500000000, 0.0004344500000000 ] - [ 0.0022964000000000, 0.0207935600000000, 0.0010653200000000 ] - [ -0.0020290200000000, -0.0021108500000000, 0.0002162000000000 ] - [ 0.0008890700000000, -0.0042004900000000, 0.0014219900000000 ] - [ 0.0017044800000000, 0.0020764000000000, 0.0012325400000000 ] - [ -0.0007766000000000, 0.0030064100000000, 0.0003181600000000 ] - [ -0.0004528200000000, -0.0010015700000000, -0.0005507500000000 ] - [ 0.0000841900000000, -0.0016513400000000, -0.0003031800000000 ] - [ 0.0032132800000000, -0.0061183900000000, -0.0031883200000000 ] - [ -0.0007940900000000, -0.0011321100000000, -0.0002180300000000 ] - [ -0.0046073200000000, 0.0050305000000000, 0.0037177300000000 ] - [ 0.0014325000000000, 0.0009464700000000, 0.0013147900000000 ] - [ -0.0003040400000000, -0.0025209400000000, 0.0016858400000000 ] - [ 0.0003205300000000, -0.0004997300000000, -0.0001930000000000 ] - [ -0.0000550400000000, 0.0016839500000000, -0.0013865100000000 ] - [ 0.0002433400000000, 0.0014696800000000, -0.0005370600000000 ] - [ 0.0022752400000000, 0.0135677400000000, 0.0046200300000000 ] - [ 0.0005745800000000, 0.0008455700000000, -0.0002197300000000 ] - [ 0.0003343400000000, -0.0061762800000000, -0.0033742200000000 ] - [ 0.0005274900000000, -0.0025228000000000, -0.0008151600000000 ] - [ 0.0003202200000000, 0.0014848300000000, -0.0015820400000000 ] - [ -0.0010754000000000, -0.0000101000000000, -0.0005265300000000 ] - [ 0.0001814300000000, -0.0021940800000000, 0.0026776000000000 ] - [ 0.0003526300000000, -0.0010270900000000, 0.0005339600000000 ] - [ -0.0023034800000000, 0.0039169900000000, -0.0016148900000000 ] - [ -0.0015265600000000, 0.0139853600000000, 0.0020908000000000 ] - [ 0.0013188100000000, -0.0028203800000000, 0.0002068900000000 ] - [ -0.0021285700000000, -0.0061991800000000, 0.0013681800000000 ] - [ -0.0005526300000000, 0.0008360900000000, 0.0005410400000000 ] - [ 0.0010435000000000, 0.0024897600000000, 0.0010665700000000 ] - [ 0.0000272500000000, -0.0018195500000000, 0.0005131100000000 ] - [ -0.0003638500000000, -0.0023588100000000, -0.0003170200000000 ]- atom: 65 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0009002200000000, 0.0003114000000000, 0.0005652500000000 ] - [ 0.0029916100000000, 0.0001885400000000, -0.0002074600000000 ] - [ 0.0012986000000000, 0.0009583900000000, 0.0010342500000000 ] - [ -0.0005135400000000, 0.0013090900000000, 0.0011273600000000 ] - [ 0.0001645700000000, 0.0001138100000000, 0.0001390600000000 ] - [ 0.0004203600000000, 0.0003850100000000, 0.0011963400000000 ] - [ 0.0005333800000000, 0.0002642800000000, 0.0006918400000000 ] - [ 0.0000817800000000, 0.0004014100000000, 0.0003001200000000 ] - [ -0.0019841800000000, -0.0080906500000000, -0.0004345000000000 ] - [ -0.0002385200000000, -0.0012891900000000, -0.0008397200000000 ] - [ -0.0006951000000000, 0.0012629900000000, -0.0004936500000000 ] - [ -0.0003624000000000, 0.0003503800000000, -0.0007583900000000 ] - [ 0.0000406900000000, -0.0011750600000000, -0.0008400000000000 ] - [ -0.0003122100000000, -0.0003899700000000, -0.0003040400000000 ] - [ -0.0004267100000000, 0.0002977800000000, -0.0007971500000000 ] - [ -0.0004003000000000, 0.0000623400000000, -0.0007654900000000 ] - [ -0.0000100200000000, 0.0002539600000000, 0.0007223800000000 ] - [ 0.0013288800000000, 0.0008255300000000, 0.0020149500000000 ] - [ 0.0011923600000000, -0.0005288100000000, 0.0004022400000000 ] - [ -0.0009929900000000, 0.0001673100000000, -0.0005919000000000 ] - [ -0.0002166500000000, 0.0003702800000000, 0.0003972100000000 ] - [ 0.0008857700000000, 0.0000521000000000, 0.0004441300000000 ] - [ 0.0007252000000000, -0.0003901300000000, 0.0016550100000000 ] - [ 0.0000712300000000, -0.0003095400000000, 0.0013602300000000 ] - [ 0.0021247000000000, -0.0060420700000000, 0.0031313800000000 ] - [ -0.0008539400000000, -0.0005337300000000, -0.0003595200000000 ] - [ -0.0003354200000000, 0.0014437700000000, -0.0009170900000000 ] - [ -0.0002910000000000, 0.0005702300000000, -0.0007407600000000 ] - [ -0.0003175600000000, -0.0003218800000000, -0.0011321200000000 ] - [ -0.0001830400000000, -0.0004187300000000, -0.0013054500000000 ] - [ -0.0004283000000000, 0.0007417200000000, -0.0007250400000000 ] - [ -0.0003228000000000, 0.0005338400000000, -0.0006525200000000 ] - [ -0.0034099200000000, 0.0036668000000000, 0.0014349600000000 ] - [ 0.0044517200000000, 0.0046715000000000, 0.0049245800000000 ] - [ 0.0011464000000000, -0.0023342600000000, 0.0004679300000000 ] - [ -0.0002271100000000, -0.0023342500000000, 0.0000673300000000 ] - [ -0.0005918800000000, 0.0014281600000000, 0.0006471800000000 ] - [ 0.0000856500000000, 0.0009640000000000, 0.0004612900000000 ] - [ 0.0005827100000000, -0.0013465900000000, 0.0010319100000000 ] - [ 0.0001600900000000, -0.0009037400000000, 0.0007460300000000 ] - [ 0.0066081500000000, 0.0050789000000000, 0.0032928700000000 ] - [ 0.0003051100000000, 0.0048209700000000, 0.0008571200000000 ] - [ -0.0007184200000000, -0.0022609700000000, 0.0005296400000000 ] - [ -0.0006844800000000, -0.0020771100000000, 0.0008588400000000 ] - [ 0.0004629400000000, 0.0011783200000000, 0.0011663100000000 ] - [ -0.0008576400000000, 0.0029212500000000, -0.0045592200000000 ] - [ -0.0005703000000000, -0.0010452800000000, 0.0014001400000000 ] - [ 0.0001236400000000, -0.0008933800000000, 0.0014639000000000 ] - [ 0.0030808500000000, -0.0003187300000000, -0.0034056300000000 ] - [ -0.0034298900000000, -0.0008131600000000, -0.0008469600000000 ] - [ -0.0065480500000000, -0.0081621300000000, 0.0015372500000000 ] - [ 0.0007853000000000, -0.0007781600000000, 0.0000217300000000 ] - [ 0.0023527800000000, 0.0003939400000000, 0.0061436200000000 ] - [ -0.0000938500000000, 0.0001602800000000, -0.0010136000000000 ] - [ -0.0003215000000000, -0.0005266800000000, -0.0020479300000000 ] - [ 0.0000496100000000, -0.0003117900000000, -0.0012548800000000 ] - [ 0.0039267200000000, -0.0042528800000000, -0.0019715200000000 ] - [ -0.0011789200000000, -0.0001935500000000, -0.0006749100000000 ] - [ -0.0074585600000000, -0.0061439500000000, -0.0056981400000000 ] - [ 0.0053074100000000, -0.0031086200000000, -0.0002508200000000 ] - [ 0.0000690500000000, -0.0005210800000000, -0.0005394200000000 ] - [ -0.0002312400000000, -0.0004867600000000, -0.0012113900000000 ] - [ -0.0004260100000000, 0.0005727500000000, -0.0003249900000000 ] - [ 0.0002971500000000, 0.0006118200000000, -0.0003458200000000 ] - [ -0.0019122300000000, 0.0769153900000000, 0.0029951100000000 ] - [ 0.0003452300000000, 0.0016397900000000, -0.0000966600000000 ] - [ 0.0003983300000000, -0.0036304000000000, -0.0001095600000000 ] - [ 0.0003657500000000, -0.0012162400000000, -0.0003033500000000 ] - [ 0.0003750400000000, 0.0012952100000000, -0.0001803400000000 ] - [ 0.0000543900000000, 0.0012370500000000, -0.0000469300000000 ] - [ 0.0003448700000000, -0.0012239900000000, 0.0002352400000000 ] - [ 0.0004214300000000, -0.0005375300000000, -0.0000669300000000 ] - [ 0.0005484400000000, -0.0000035400000000, 0.0002829100000000 ] - [ -0.0045510500000000, -0.0015493300000000, 0.0029107900000000 ] - [ -0.0012922100000000, 0.0000035400000000, -0.0007556400000000 ] - [ -0.0004909600000000, -0.0015363000000000, -0.0026134500000000 ] - [ -0.0005582200000000, 0.0001214700000000, 0.0001402800000000 ] - [ 0.0006935000000000, -0.0012604300000000, -0.0022275700000000 ] - [ -0.0005273900000000, 0.0001281600000000, 0.0007015300000000 ] - [ 0.0018133500000000, -0.0012449300000000, 0.0043577800000000 ] - [ 0.0001051700000000, -0.0001398200000000, 0.0001331100000000 ] - [ -0.0056714900000000, -0.0157610200000000, -0.0015705400000000 ] - [ -0.0006988400000000, -0.0002800500000000, -0.0001019200000000 ] - [ 0.0027099500000000, -0.0095119500000000, 0.0001803700000000 ] - [ 0.0002335400000000, -0.0008013800000000, 0.0004311100000000 ] - [ -0.0006137600000000, -0.0001823700000000, 0.0002556700000000 ] - [ -0.0004729000000000, -0.0000108700000000, 0.0000900300000000 ] - [ -0.0001671800000000, 0.0000921800000000, 0.0003921000000000 ] - [ 0.0019609800000000, 0.0074034000000000, 0.0022014200000000 ] - [ 0.0006920600000000, 0.0011152400000000, 0.0004981400000000 ] - [ 0.0002279800000000, -0.0025166400000000, -0.0002680900000000 ] - [ -0.0001122600000000, -0.0013066700000000, 0.0000369000000000 ] - [ -0.0009708300000000, 0.0073810400000000, -0.0025244000000000 ] - [ 0.0009625100000000, 0.0011174900000000, -0.0005416700000000 ] - [ 0.0008128900000000, -0.0025133000000000, -0.0001977200000000 ] - [ 0.0004563000000000, -0.0013055200000000, -0.0002111900000000 ] - [ -0.0011142800000000, -0.0023978700000000, -0.0002578700000000 ] - [ -0.0023922200000000, -0.0198308800000000, -0.0005348200000000 ] - [ 0.0016756400000000, 0.0028815800000000, -0.0000430700000000 ] - [ -0.0012696900000000, 0.0049839400000000, -0.0012686800000000 ] - [ -0.0020691200000000, -0.0012910700000000, -0.0010774500000000 ] - [ 0.0004251400000000, -0.0022039000000000, -0.0001431100000000 ] - [ 0.0000906300000000, 0.0017702300000000, 0.0007293000000000 ] - [ -0.0004562800000000, 0.0024122900000000, 0.0004816300000000 ] - [ -0.0028243700000000, 0.0068775800000000, 0.0029796700000000 ] - [ 0.0011593500000000, 0.0019163600000000, 0.0000389000000000 ] - [ 0.0046621600000000, -0.0049905100000000, -0.0034515700000000 ] - [ -0.0010468000000000, -0.0001954000000000, -0.0014831800000000 ] - [ 0.0006663200000000, 0.0032867700000000, -0.0018390400000000 ] - [ 0.0000489100000000, 0.0012754900000000, 0.0000219800000000 ] - [ 0.0004117700000000, -0.0009480600000000, 0.0011989200000000 ] - [ 0.0001294900000000, -0.0007079800000000, 0.0003625900000000 ] - [ -0.0020073200000000, -0.0135149200000000, -0.0054242300000000 ] - [ -0.0002082700000000, -0.0016030000000000, 0.0000482400000000 ] - [ 0.0000348000000000, 0.0054065800000000, 0.0032327500000000 ] - [ -0.0001579900000000, 0.0017356500000000, 0.0006405100000000 ] - [ 0.0000292100000000, -0.0022271700000000, 0.0014145300000000 ] - [ 0.0014531400000000, -0.0007521500000000, 0.0003580100000000 ] - [ 0.0001872700000000, 0.0014262900000000, -0.0028756800000000 ] - [ 0.0000141000000000, 0.0002517700000000, -0.0007101900000000 ] - [ 0.0019324700000000, -0.0047198100000000, 0.0017907400000000 ] - [ 0.0015625800000000, -0.0149940600000000, -0.0021290600000000 ] - [ -0.0016742500000000, 0.0020541500000000, -0.0000311200000000 ] - [ 0.0017408100000000, 0.0054110900000000, -0.0011817500000000 ] - [ 0.0001874400000000, -0.0016162000000000, -0.0003661000000000 ] - [ -0.0013980600000000, -0.0032946300000000, -0.0008829800000000 ] - [ -0.0003919700000000, 0.0010507600000000, -0.0003380100000000 ] - [ -0.0000047200000000, 0.0015993900000000, 0.0004892500000000 ]- atom: 65 displacement: [ -0.0022613042291234, 0.0000000000000000, 0.0097409703409542 ] forces: - [ 0.0000776500000000, 0.0002385600000000, 0.0016646200000000 ] - [ 0.0012408500000000, 0.0015696200000000, 0.0020157600000000 ] - [ 0.0004234400000000, 0.0000835100000000, 0.0013366900000000 ] - [ 0.0002974500000000, -0.0007150300000000, 0.0013882800000000 ] - [ 0.0003272100000000, 0.0001989600000000, -0.0000155200000000 ] - [ 0.0004268800000000, -0.0003827200000000, -0.0002647400000000 ] - [ 0.0004513300000000, 0.0001775200000000, 0.0004292900000000 ] - [ 0.0002273600000000, 0.0004728600000000, 0.0001445900000000 ] - [ -0.0004344000000000, -0.0010027200000000, 0.0052319700000000 ] - [ -0.0007236900000000, -0.0001002900000000, 0.0002523700000000 ] - [ -0.0006456400000000, 0.0003130700000000, -0.0001811500000000 ] - [ -0.0003785300000000, -0.0002808500000000, -0.0004795000000000 ] - [ -0.0010253600000000, 0.0001149900000000, -0.0026848600000000 ] - [ -0.0004686900000000, -0.0002022200000000, -0.0015604700000000 ] - [ -0.0003671700000000, -0.0002364900000000, -0.0010711600000000 ] - [ -0.0003839700000000, -0.0001931100000000, -0.0009555400000000 ] - [ 0.0006224500000000, -0.0004715800000000, 0.0008404900000000 ] - [ 0.0002926000000000, -0.0011680500000000, 0.0011044600000000 ] - [ 0.0010975400000000, 0.0000252300000000, 0.0006140200000000 ] - [ -0.0004799500000000, 0.0007838600000000, 0.0008826300000000 ] - [ -0.0000098800000000, 0.0001537600000000, 0.0004567200000000 ] - [ 0.0007010200000000, 0.0000901800000000, 0.0003961900000000 ] - [ 0.0001224100000000, -0.0004450900000000, 0.0006127900000000 ] - [ 0.0008498900000000, -0.0004826000000000, -0.0001451400000000 ] - [ -0.0058854000000000, -0.0022898100000000, -0.0004968600000000 ] - [ 0.0004317900000000, 0.0002421000000000, -0.0008430000000000 ] - [ -0.0003014100000000, 0.0005968300000000, -0.0007311700000000 ] - [ -0.0003376200000000, 0.0001806900000000, -0.0006814300000000 ] - [ 0.0011732800000000, 0.0006061800000000, -0.0021353600000000 ] - [ -0.0009542900000000, 0.0005009700000000, -0.0009406800000000 ] - [ -0.0003351900000000, 0.0001396500000000, -0.0009004700000000 ] - [ -0.0004386100000000, 0.0000829200000000, -0.0008188500000000 ] - [ -0.0049259400000000, -0.0003379300000000, -0.0000828800000000 ] - [ 0.0059367100000000, -0.0035646200000000, -0.0045340000000000 ] - [ -0.0000625400000000, -0.0003598000000000, 0.0000507700000000 ] - [ 0.0000105900000000, 0.0001020000000000, 0.0001424500000000 ] - [ 0.0014898800000000, 0.0003773100000000, 0.0026862800000000 ] - [ -0.0006598900000000, 0.0006144900000000, 0.0035750500000000 ] - [ 0.0002866800000000, -0.0003777400000000, 0.0014549800000000 ] - [ -0.0000838700000000, 0.0000766100000000, 0.0015331200000000 ] - [ 0.0071318800000000, -0.0000949200000000, 0.0003957000000000 ] - [ -0.0044148700000000, -0.0025675700000000, 0.0014503800000000 ] - [ 0.0003165600000000, 0.0000097800000000, 0.0005439800000000 ] - [ 0.0000058800000000, 0.0005905300000000, 0.0006856600000000 ] - [ -0.0009110100000000, 0.0000640600000000, 0.0020433400000000 ] - [ 0.0020635200000000, -0.0012202500000000, 0.0060355000000000 ] - [ -0.0003607400000000, -0.0002602300000000, 0.0013382000000000 ] - [ 0.0002792100000000, -0.0001194700000000, 0.0009983600000000 ] - [ -0.0020570300000000, 0.0028090000000000, -0.0004722200000000 ] - [ 0.0046967100000000, 0.0025329400000000, -0.0023062700000000 ] - [ -0.0048072200000000, -0.0054908000000000, 0.0004602900000000 ] - [ 0.0002804900000000, -0.0002088300000000, -0.0013460900000000 ] - [ 0.0015742100000000, -0.0007267600000000, 0.0034559600000000 ] - [ -0.0011288000000000, -0.0006525200000000, -0.0001247300000000 ] - [ 0.0006881800000000, 0.0005291900000000, -0.0006647500000000 ] - [ -0.0002801800000000, 0.0000454700000000, -0.0002222600000000 ] - [ 0.0027290600000000, -0.0032616500000000, -0.0037738300000000 ] - [ -0.0004231400000000, -0.0003892300000000, -0.0018512000000000 ] - [ 0.0022254600000000, 0.0025119300000000, -0.0046900400000000 ] - [ -0.0069049500000000, 0.0039147500000000, -0.0024627000000000 ] - [ -0.0007687000000000, 0.0008870700000000, 0.0005867100000000 ] - [ 0.0002569900000000, 0.0005708700000000, 0.0000762200000000 ] - [ -0.0003994500000000, -0.0000064600000000, 0.0012364500000000 ] - [ 0.0011065900000000, -0.0006290400000000, -0.0001357200000000 ] - [ 0.0197702000000000, -0.0033525900000000, -0.1000339000000000 ] - [ -0.0003054700000000, 0.0001540500000000, -0.0016592300000000 ] - [ 0.0004418200000000, 0.0001822400000000, -0.0010747400000000 ] - [ 0.0004156600000000, 0.0003621200000000, -0.0010911800000000 ] - [ -0.0012218700000000, 0.0002440100000000, 0.0063219900000000 ] - [ 0.0011641800000000, 0.0000416600000000, 0.0011351900000000 ] - [ 0.0002261600000000, -0.0001682800000000, 0.0008331900000000 ] - [ 0.0003716000000000, 0.0001438900000000, 0.0004544000000000 ] - [ 0.0000098700000000, -0.0004621100000000, 0.0003540100000000 ] - [ -0.0029410600000000, -0.0024448400000000, 0.0012881700000000 ] - [ -0.0003771900000000, 0.0001359200000000, 0.0002654600000000 ] - [ 0.0003957300000000, 0.0038560100000000, 0.0020661400000000 ] - [ -0.0001324800000000, 0.0007851700000000, 0.0003709000000000 ] - [ -0.0019050400000000, 0.0038067600000000, 0.0012303700000000 ] - [ -0.0006498800000000, 0.0002455700000000, 0.0002493800000000 ] - [ 0.0012080600000000, -0.0023474400000000, 0.0019498100000000 ] - [ -0.0004234000000000, -0.0000885400000000, -0.0011102600000000 ] - [ -0.0005462200000000, 0.0002394300000000, -0.0064558300000000 ] - [ -0.0010948100000000, -0.0000370000000000, -0.0011916200000000 ] - [ 0.0023610800000000, 0.0004681500000000, -0.0037975800000000 ] - [ 0.0002147700000000, -0.0003527900000000, 0.0012838800000000 ] - [ -0.0003324600000000, -0.0003689100000000, 0.0023188200000000 ] - [ -0.0001897200000000, -0.0001786700000000, 0.0007532200000000 ] - [ -0.0012882000000000, -0.0004042100000000, 0.0021453600000000 ] - [ -0.0048230900000000, -0.0023036300000000, 0.0238824200000000 ] - [ 0.0006758200000000, -0.0007307500000000, 0.0001532400000000 ] - [ 0.0004669700000000, -0.0003547500000000, -0.0001100200000000 ] - [ 0.0001534700000000, -0.0002903300000000, 0.0000844300000000 ] - [ -0.0065022300000000, 0.0017639000000000, 0.0230988800000000 ] - [ 0.0005753000000000, 0.0003471400000000, 0.0001343300000000 ] - [ 0.0003491400000000, -0.0002957200000000, -0.0001309100000000 ] - [ 0.0003200700000000, 0.0000778600000000, 0.0001245400000000 ] - [ 0.0017722700000000, -0.0004124400000000, 0.0005985800000000 ] - [ -0.0004828300000000, 0.0042986700000000, 0.0180034600000000 ] - [ 0.0011745400000000, 0.0010886600000000, 0.0005305700000000 ] - [ -0.0009260200000000, 0.0012068200000000, 0.0012163700000000 ] - [ -0.0021763500000000, 0.0003573500000000, -0.0018258500000000 ] - [ 0.0042658000000000, 0.0025550400000000, -0.0050334200000000 ] - [ -0.0004733900000000, 0.0002969700000000, -0.0003766500000000 ] - [ 0.0003376300000000, -0.0004696800000000, -0.0011422700000000 ] - [ 0.0004375400000000, -0.0015467100000000, 0.0029548500000000 ] - [ -0.0003357000000000, -0.0007447300000000, 0.0011539900000000 ] - [ -0.0002086000000000, 0.0051099400000000, 0.0122571100000000 ] - [ 0.0000120900000000, 0.0014973600000000, 0.0024502000000000 ] - [ 0.0005231500000000, 0.0020092800000000, -0.0025182000000000 ] - [ 0.0000280300000000, 0.0006759100000000, -0.0011662200000000 ] - [ -0.0004937400000000, -0.0030575300000000, -0.0054974700000000 ] - [ 0.0001335400000000, 0.0003014500000000, -0.0014985900000000 ] - [ -0.0032291700000000, 0.0014060500000000, 0.0109878000000000 ] - [ 0.0013618600000000, 0.0006572800000000, 0.0008219800000000 ] - [ -0.0007171300000000, -0.0018205000000000, 0.0012005000000000 ] - [ 0.0011629600000000, -0.0017345000000000, -0.0000967300000000 ] - [ 0.0028719600000000, -0.0041652200000000, -0.0049149100000000 ] - [ -0.0015962100000000, -0.0010368300000000, -0.0018403900000000 ] - [ 0.0005475400000000, 0.0006128000000000, -0.0026490600000000 ] - [ -0.0001015600000000, -0.0001105800000000, -0.0004221800000000 ] - [ -0.0004915000000000, -0.0012011100000000, 0.0031672200000000 ] - [ -0.0047230400000000, 0.0003983000000000, 0.0189073600000000 ] - [ -0.0010509400000000, 0.0002251500000000, 0.0010596800000000 ] - [ 0.0000888400000000, 0.0002655500000000, 0.0017151800000000 ] - [ -0.0002339500000000, -0.0001930300000000, -0.0016506500000000 ] - [ -0.0020259900000000, 0.0023241400000000, -0.0064147400000000 ] - [ -0.0000971700000000, -0.0003859200000000, -0.0009021000000000 ] - [ -0.0002249000000000, -0.0010503700000000, -0.0014659600000000 ]- atom: 65 displacement: [ 0.0022613042291234, 0.0000000000000000, -0.0097409703409542 ] forces: - [ 0.0006949700000000, 0.0001410900000000, -0.0001863300000000 ] - [ -0.0004625900000000, -0.0012044000000000, -0.0005492000000000 ] - [ 0.0003433000000000, 0.0002796900000000, 0.0001426000000000 ] - [ 0.0004795700000000, 0.0010897900000000, 0.0000851000000000 ] - [ 0.0004484200000000, 0.0001688200000000, 0.0014889000000000 ] - [ 0.0003448700000000, 0.0007506000000000, 0.0017401400000000 ] - [ 0.0003243300000000, 0.0001913700000000, 0.0010461600000000 ] - [ 0.0005463900000000, -0.0001035000000000, 0.0013302100000000 ] - [ -0.0007047400000000, 0.0007593800000000, -0.0064970100000000 ] - [ -0.0000495200000000, -0.0002581700000000, -0.0017268700000000 ] - [ -0.0001292700000000, -0.0006831800000000, -0.0012921400000000 ] - [ -0.0003947500000000, -0.0000892400000000, -0.0009952200000000 ] - [ 0.0002629300000000, -0.0004908400000000, 0.0012121200000000 ] - [ -0.0003093000000000, -0.0001659500000000, 0.0000862000000000 ] - [ -0.0004056800000000, -0.0001312800000000, -0.0004046700000000 ] - [ -0.0003882300000000, -0.0001760500000000, -0.0005202300000000 ] - [ 0.0001522100000000, 0.0001099100000000, 0.0006352500000000 ] - [ 0.0004839000000000, 0.0007959100000000, 0.0003760400000000 ] - [ -0.0003215500000000, -0.0003890100000000, 0.0008637500000000 ] - [ 0.0012508500000000, -0.0011487700000000, 0.0006016000000000 ] - [ 0.0007851600000000, -0.0005159300000000, 0.0010182400000000 ] - [ 0.0000708400000000, -0.0004558700000000, 0.0010793400000000 ] - [ 0.0006536500000000, 0.0000839500000000, 0.0008550700000000 ] - [ -0.0000754600000000, 0.0001244200000000, 0.0016168900000000 ] - [ 0.0049937900000000, 0.0025711500000000, -0.0012488800000000 ] - [ -0.0012101100000000, 0.0001209800000000, -0.0006339000000000 ] - [ -0.0004724500000000, -0.0002382700000000, -0.0007441000000000 ] - [ -0.0004362800000000, 0.0001811500000000, -0.0007929000000000 ] - [ -0.0019364800000000, -0.0002380000000000, 0.0006635500000000 ] - [ 0.0001791200000000, -0.0001388200000000, -0.0005274400000000 ] - [ -0.0004375400000000, 0.0002217400000000, -0.0005751800000000 ] - [ -0.0003346200000000, 0.0002800300000000, -0.0006575700000000 ] - [ 0.0050133300000000, 0.0002197400000000, 0.0017358000000000 ] - [ -0.0059185500000000, 0.0034582700000000, 0.0061585700000000 ] - [ 0.0001511600000000, 0.0002440900000000, 0.0016189100000000 ] - [ 0.0000723900000000, -0.0002186600000000, 0.0015262100000000 ] - [ -0.0014180200000000, -0.0004934000000000, -0.0010154100000000 ] - [ 0.0007582100000000, -0.0007347100000000, -0.0018994300000000 ] - [ -0.0002015400000000, 0.0002623500000000, 0.0002153700000000 ] - [ 0.0001731000000000, -0.0001915900000000, 0.0001357900000000 ] - [ -0.0070011800000000, 0.0001917300000000, 0.0013375100000000 ] - [ 0.0045136300000000, 0.0026875300000000, 0.0002313000000000 ] - [ -0.0002247600000000, 0.0001111900000000, 0.0011282700000000 ] - [ 0.0000800600000000, -0.0004794800000000, 0.0009869200000000 ] - [ 0.0009874400000000, 0.0000522200000000, -0.0003758300000000 ] - [ -0.0019765500000000, 0.0013425500000000, -0.0043764600000000 ] - [ 0.0004455400000000, 0.0003800100000000, 0.0003295000000000 ] - [ -0.0001924100000000, 0.0002400500000000, 0.0006671200000000 ] - [ 0.0019675500000000, -0.0029196700000000, -0.0012110300000000 ] - [ -0.0047437900000000, -0.0026328000000000, 0.0006192300000000 ] - [ 0.0047048700000000, 0.0053689900000000, -0.0021232500000000 ] - [ -0.0003713400000000, 0.0000949100000000, -0.0003267000000000 ] - [ -0.0016644600000000, 0.0006096100000000, -0.0051178200000000 ] - [ 0.0010544000000000, 0.0005380300000000, -0.0015433600000000 ] - [ -0.0007836600000000, -0.0006498400000000, -0.0009918900000000 ] - [ 0.0001916700000000, -0.0001586300000000, -0.0014439900000000 ] - [ -0.0028353300000000, 0.0033934200000000, 0.0021242000000000 ] - [ 0.0003341700000000, 0.0005091400000000, 0.0001835500000000 ] - [ -0.0022804800000000, -0.0023375200000000, 0.0030446600000000 ] - [ 0.0068620800000000, -0.0038168300000000, 0.0007962700000000 ] - [ 0.0006713100000000, -0.0007679700000000, -0.0022531900000000 ] - [ -0.0003423800000000, -0.0004541900000000, -0.0017432900000000 ] - [ 0.0003050300000000, 0.0001183600000000, -0.0029116300000000 ] - [ -0.0011850100000000, 0.0007403200000000, -0.0015374100000000 ] - [ -0.0194041600000000, 0.0036388300000000, 0.0996360900000000 ] - [ 0.0010170000000000, 0.0002005500000000, 0.0014198800000000 ] - [ 0.0002691300000000, 0.0001806000000000, 0.0008348800000000 ] - [ 0.0002940900000000, -0.0000014300000000, 0.0008521500000000 ] - [ 0.0019328900000000, 0.0001181000000000, -0.0065615200000000 ] - [ -0.0004550200000000, 0.0003193100000000, -0.0013711700000000 ] - [ 0.0004826000000000, 0.0005278700000000, -0.0010713900000000 ] - [ 0.0003380100000000, 0.0002163000000000, -0.0006936700000000 ] - [ -0.0007161300000000, 0.0008167300000000, -0.0001119300000000 ] - [ 0.0022366400000000, 0.0028131400000000, -0.0010445700000000 ] - [ -0.0003249600000000, 0.0002260900000000, -0.0000193200000000 ] - [ -0.0011034700000000, -0.0035009100000000, -0.0018170300000000 ] - [ -0.0005752100000000, -0.0004265300000000, -0.0001321600000000 ] - [ 0.0011948700000000, -0.0034385400000000, -0.0009958500000000 ] - [ -0.0000608000000000, 0.0001140600000000, -0.0000145500000000 ] - [ -0.0019187400000000, 0.0026978800000000, -0.0017212900000000 ] - [ -0.0002837100000000, -0.0002715000000000, 0.0013495000000000 ] - [ -0.0001799100000000, -0.0006612700000000, 0.0066918500000000 ] - [ 0.0003867500000000, -0.0003161900000000, 0.0014335700000000 ] - [ -0.0030844100000000, -0.0007806900000000, 0.0040386000000000 ] - [ -0.0009218900000000, -0.0000099400000000, -0.0010427500000000 ] - [ -0.0003761300000000, 0.0000178600000000, -0.0020791200000000 ] - [ -0.0005199000000000, -0.0001813700000000, -0.0005139100000000 ] - [ 0.0005816500000000, 0.0000371100000000, -0.0019057800000000 ] - [ 0.0054389000000000, 0.0019205600000000, -0.0237466900000000 ] - [ 0.0000255900000000, 0.0003672000000000, -0.0003988100000000 ] - [ 0.0002435700000000, -0.0000017600000000, -0.0001352100000000 ] - [ 0.0005558000000000, -0.0000661200000000, -0.0003253900000000 ] - [ 0.0072952700000000, -0.0021686100000000, -0.0237096500000000 ] - [ 0.0001418900000000, -0.0007051800000000, -0.0003681100000000 ] - [ 0.0003589300000000, -0.0000585300000000, -0.0001011300000000 ] - [ 0.0003907300000000, -0.0004364000000000, -0.0003618300000000 ] - [ -0.0021361500000000, 0.0011915400000000, -0.0004150300000000 ] - [ 0.0005970100000000, -0.0031202300000000, -0.0171889200000000 ] - [ -0.0015433800000000, -0.0003219200000000, -0.0003517900000000 ] - [ 0.0005589400000000, -0.0004413900000000, -0.0010274000000000 ] - [ 0.0018079300000000, 0.0004166800000000, 0.0019792300000000 ] - [ -0.0046698400000000, -0.0018050600000000, 0.0052100800000000 ] - [ 0.0001084800000000, 0.0004729200000000, 0.0005459000000000 ] - [ -0.0007059300000000, 0.0012424000000000, 0.0013117800000000 ] - [ -0.0000858600000000, 0.0023196000000000, -0.0031227200000000 ] - [ 0.0007006700000000, 0.0015104400000000, -0.0013250400000000 ] - [ 0.0003994800000000, -0.0047536000000000, -0.0121859000000000 ] - [ 0.0003682100000000, -0.0007352400000000, -0.0026279300000000 ] - [ -0.0001544000000000, -0.0012455900000000, 0.0023491900000000 ] - [ 0.0003357100000000, 0.0000924500000000, 0.0009933900000000 ] - [ 0.0008723000000000, 0.0038660000000000, 0.0053303300000000 ] - [ 0.0002268500000000, 0.0004712000000000, 0.0013177100000000 ] - [ 0.0035215000000000, -0.0016909500000000, -0.0115718700000000 ] - [ -0.0010055800000000, -0.0014249400000000, -0.0009983000000000 ] - [ 0.0010927900000000, 0.0010281300000000, -0.0013970100000000 ] - [ -0.0008003200000000, 0.0009583600000000, -0.0000787400000000 ] - [ -0.0024869900000000, 0.0033541200000000, 0.0047340300000000 ] - [ 0.0019583900000000, 0.0002684800000000, 0.0016608200000000 ] - [ -0.0001807800000000, -0.0013747900000000, 0.0024815900000000 ] - [ 0.0004681100000000, -0.0006583400000000, 0.0002537000000000 ] - [ 0.0000915000000000, 0.0004236500000000, -0.0029913600000000 ] - [ 0.0049837400000000, -0.0015769400000000, -0.0190432600000000 ] - [ 0.0006853000000000, -0.0009979800000000, -0.0008853400000000 ] - [ -0.0004501100000000, -0.0010344400000000, -0.0015535900000000 ] - [ -0.0001243700000000, -0.0005796800000000, 0.0018309800000000 ] - [ 0.0016239800000000, -0.0030768100000000, 0.0065744800000000 ] - [ -0.0002665600000000, -0.0003896600000000, 0.0010769300000000 ] - [ -0.0001427400000000, 0.0002744300000000, 0.0016423500000000 ]- atom: 97 displacement: [ 0.0099999479499909, 0.0000000000000000, -0.0000322644924315 ] forces: - [ -0.0015223900000000, 0.0036760800000000, -0.0065049500000000 ] - [ 0.0017457400000000, -0.0001628200000000, 0.0016162900000000 ] - [ -0.0001766200000000, -0.0001179400000000, 0.0003826100000000 ] - [ 0.0010249500000000, 0.0003906200000000, 0.0009132100000000 ] - [ -0.0037462900000000, 0.0019359400000000, 0.0005318500000000 ] - [ 0.0016653300000000, -0.0000032300000000, 0.0010866300000000 ] - [ -0.0003360500000000, 0.0001339900000000, 0.0004115300000000 ] - [ 0.0009273100000000, 0.0002166200000000, 0.0009133700000000 ] - [ 0.0193369600000000, -0.0048657500000000, -0.0074230700000000 ] - [ 0.0157440100000000, 0.0028874700000000, 0.0052937800000000 ] - [ -0.0003266800000000, 0.0000327600000000, -0.0009680100000000 ] - [ -0.0003389500000000, -0.0001417600000000, -0.0004473300000000 ] - [ -0.0000936200000000, -0.0004115400000000, 0.0007266600000000 ] - [ 0.0000387300000000, -0.0001278400000000, -0.0009765800000000 ] - [ -0.0005243500000000, -0.0001972900000000, -0.0007257500000000 ] - [ -0.0002536300000000, -0.0001930600000000, -0.0007861600000000 ] - [ -0.0071278100000000, 0.0109918200000000, 0.0013107800000000 ] - [ 0.0023956300000000, -0.0008899400000000, 0.0007437600000000 ] - [ -0.0024931000000000, -0.0032476400000000, 0.0017220900000000 ] - [ 0.0015725300000000, 0.0002021900000000, 0.0007149900000000 ] - [ -0.0004095500000000, -0.0001550900000000, 0.0001136200000000 ] - [ 0.0010495900000000, -0.0001824200000000, 0.0012555900000000 ] - [ -0.0000116400000000, -0.0002567300000000, 0.0003308000000000 ] - [ 0.0007808200000000, -0.0001434800000000, 0.0011635300000000 ] - [ 0.0001329900000000, -0.0002141900000000, -0.0013527500000000 ] - [ 0.0006651700000000, 0.0008710600000000, 0.0012869200000000 ] - [ -0.0003567300000000, 0.0005730800000000, -0.0010826600000000 ] - [ -0.0003920100000000, -0.0001439100000000, -0.0004925600000000 ] - [ 0.0026902500000000, -0.0031425200000000, 0.0041402300000000 ] - [ 0.0027741400000000, 0.0013280400000000, -0.0026287900000000 ] - [ -0.0005578900000000, 0.0011270100000000, -0.0003116600000000 ] - [ -0.0000393900000000, -0.0003492800000000, -0.0008854100000000 ] - [ 0.0215098500000000, -0.0079133700000000, 0.0010898000000000 ] - [ -0.0059244700000000, -0.0007709900000000, -0.0006361100000000 ] - [ 0.0032284600000000, -0.0034303700000000, 0.0017986200000000 ] - [ -0.0021751700000000, 0.0011875200000000, 0.0004977900000000 ] - [ 0.0016193800000000, 0.0011672900000000, 0.0016491700000000 ] - [ -0.0011663500000000, -0.0000955000000000, 0.0000833700000000 ] - [ 0.0012682000000000, -0.0004349700000000, 0.0017604200000000 ] - [ -0.0009250300000000, 0.0001502300000000, 0.0004617000000000 ] - [ 0.0002718400000000, 0.0011410600000000, 0.0070691700000000 ] - [ -0.0027887300000000, -0.0002275400000000, -0.0014146300000000 ] - [ 0.0010394400000000, 0.0004031700000000, 0.0013101000000000 ] - [ -0.0006644500000000, -0.0001379900000000, 0.0004839700000000 ] - [ 0.0161034300000000, 0.0034850100000000, 0.0014717200000000 ] - [ -0.0046131900000000, -0.0007912700000000, 0.0012603600000000 ] - [ 0.0017142700000000, 0.0003658200000000, 0.0006424300000000 ] - [ -0.0012864500000000, -0.0001665600000000, 0.0007903900000000 ] - [ 0.0072352300000000, -0.0055294900000000, -0.0024672300000000 ] - [ -0.0097574900000000, 0.0037262200000000, -0.0002936300000000 ] - [ 0.0006962600000000, 0.0023616700000000, -0.0012692000000000 ] - [ -0.0024520200000000, -0.0023314200000000, -0.0002665800000000 ] - [ 0.0007954900000000, -0.0003610500000000, -0.0009561700000000 ] - [ -0.0012440400000000, -0.0001290700000000, -0.0020406600000000 ] - [ 0.0005007200000000, 0.0004361100000000, -0.0006897000000000 ] - [ -0.0005742100000000, -0.0005307100000000, -0.0009346100000000 ] - [ 0.0002512300000000, -0.0020314100000000, 0.0025474700000000 ] - [ -0.0014821200000000, 0.0013710800000000, -0.0023128500000000 ] - [ 0.0004225000000000, 0.0009576200000000, 0.0012611900000000 ] - [ -0.0016624600000000, -0.0011458300000000, -0.0030728400000000 ] - [ 0.0033301500000000, -0.0035407000000000, -0.0037257300000000 ] - [ -0.0034349400000000, 0.0026551700000000, 0.0003629500000000 ] - [ 0.0015709100000000, 0.0016720200000000, -0.0027276300000000 ] - [ -0.0019286400000000, -0.0004426000000000, 0.0000474600000000 ] - [ -0.0039277200000000, 0.0011138300000000, 0.0009065500000000 ] - [ 0.0180690300000000, 0.0023650100000000, 0.0031683500000000 ] - [ -0.0011703100000000, -0.0016743500000000, 0.0009206900000000 ] - [ 0.0014911100000000, 0.0012624100000000, -0.0006202900000000 ] - [ -0.0016343900000000, 0.0020673700000000, -0.0026294700000000 ] - [ 0.0009604500000000, -0.0004193100000000, 0.0046137300000000 ] - [ 0.0000138500000000, -0.0000926300000000, -0.0004967600000000 ] - [ 0.0003347400000000, 0.0004513200000000, 0.0004169700000000 ] - [ 0.0015800600000000, 0.0004078500000000, -0.0001325700000000 ] - [ -0.0016426400000000, 0.0001181800000000, -0.0002220800000000 ] - [ 0.0004243800000000, 0.0006695400000000, 0.0006548700000000 ] - [ -0.0012136700000000, 0.0000445300000000, -0.0002336900000000 ] - [ 0.0083347000000000, 0.0049504200000000, 0.0018826900000000 ] - [ -0.0058875200000000, -0.0010662600000000, -0.0013607400000000 ] - [ 0.0025126300000000, -0.0028494300000000, 0.0010422700000000 ] - [ -0.0018361700000000, 0.0011611200000000, -0.0007616500000000 ] - [ 0.0127716000000000, 0.0020222400000000, -0.0003885500000000 ] - [ -0.0043157800000000, 0.0002076200000000, 0.0004196200000000 ] - [ 0.0034574400000000, -0.0000160500000000, 0.0000739300000000 ] - [ -0.0025978100000000, 0.0001713900000000, 0.0006107200000000 ] - [ 0.0011322800000000, -0.0000325900000000, 0.0032341300000000 ] - [ -0.0023476600000000, -0.0014475100000000, -0.0021693700000000 ] - [ 0.0000668400000000, -0.0001896000000000, 0.0005993200000000 ] - [ -0.0009167000000000, -0.0000084200000000, -0.0003043500000000 ] - [ -0.0069455700000000, 0.0019525800000000, -0.0021303400000000 ] - [ 0.0183608200000000, 0.0010156800000000, -0.0005765500000000 ] - [ -0.0005990500000000, -0.0016779600000000, -0.0012368900000000 ] - [ 0.0006761600000000, 0.0017740700000000, 0.0002274200000000 ] - [ -0.0007633200000000, 0.0001930800000000, -0.0004277700000000 ] - [ 0.0028916300000000, -0.0013987000000000, -0.0013958900000000 ] - [ -0.0000662700000000, -0.0003866200000000, -0.0001266300000000 ] - [ 0.0006738200000000, 0.0000026800000000, -0.0000848900000000 ] - [ -0.1410893300000000, -0.0079539500000000, -0.0016610000000000 ] - [ 0.0106923500000000, 0.0002366500000000, 0.0002564800000000 ] - [ -0.0037374000000000, 0.0006031100000000, 0.0007001000000000 ] - [ 0.0027949100000000, 0.0005038800000000, 0.0003101800000000 ] - [ -0.0043140900000000, 0.0006890300000000, -0.0024028300000000 ] - [ 0.0023922800000000, 0.0002296600000000, 0.0022794900000000 ] - [ -0.0012141000000000, 0.0001951800000000, -0.0006431300000000 ] - [ 0.0008722300000000, 0.0004523500000000, 0.0006159800000000 ] - [ 0.0089392600000000, 0.0123079800000000, -0.0035980000000000 ] - [ 0.0047384200000000, -0.0129147400000000, 0.0049432900000000 ] - [ 0.0089209900000000, -0.0064407500000000, -0.0012664500000000 ] - [ 0.0046887600000000, 0.0165620500000000, 0.0049998100000000 ] - [ 0.0003125300000000, 0.0014818900000000, 0.0012112800000000 ] - [ 0.0005293300000000, -0.0005229700000000, -0.0009545200000000 ] - [ 0.0003115600000000, -0.0005875900000000, 0.0010882800000000 ] - [ 0.0005260700000000, 0.0015917000000000, -0.0009473000000000 ] - [ 0.0033783400000000, -0.0001370300000000, -0.0026054900000000 ] - [ 0.0010900500000000, -0.0052213900000000, 0.0103405500000000 ] - [ 0.0006601200000000, -0.0007304900000000, -0.0007992100000000 ] - [ -0.0005200300000000, 0.0003599500000000, 0.0006144800000000 ] - [ 0.0159586000000000, 0.0036333400000000, 0.0194799400000000 ] - [ 0.0154459700000000, -0.0088614400000000, -0.0185343000000000 ] - [ 0.0002585400000000, -0.0010428300000000, 0.0009376100000000 ] - [ 0.0007913500000000, 0.0005102600000000, -0.0013389300000000 ] - [ -0.0143924000000000, -0.0020500200000000, -0.0094913800000000 ] - [ 0.0040297200000000, -0.0001113800000000, 0.0012652600000000 ] - [ -0.0041083100000000, -0.0009719700000000, -0.0007247600000000 ] - [ 0.0026195100000000, -0.0004269700000000, 0.0004250600000000 ] - [ -0.0143243700000000, 0.0006938500000000, -0.0094072200000000 ] - [ 0.0040310800000000, -0.0008655500000000, 0.0016188800000000 ] - [ -0.0041018000000000, -0.0028703600000000, -0.0033251200000000 ] - [ 0.0026178300000000, 0.0004776200000000, 0.0012872100000000 ]- atom: 97 displacement: [ -0.0099999479499909, 0.0000000000000000, 0.0000322644924315 ] forces: - [ 0.0022297400000000, -0.0032957800000000, 0.0079565800000000 ] - [ -0.0009698900000000, 0.0005332100000000, -0.0001524600000000 ] - [ 0.0009454000000000, 0.0004841600000000, 0.0010937300000000 ] - [ -0.0002503200000000, -0.0000229800000000, 0.0005622300000000 ] - [ 0.0045023700000000, -0.0015799500000000, 0.0008891700000000 ] - [ -0.0008899300000000, 0.0003726500000000, 0.0003971200000000 ] - [ 0.0011067400000000, 0.0002337700000000, 0.0010619900000000 ] - [ -0.0001527400000000, 0.0001500600000000, 0.0005633300000000 ] - [ -0.0197725400000000, 0.0044175700000000, 0.0058021100000000 ] - [ -0.0167488800000000, -0.0033222300000000, -0.0068775100000000 ] - [ -0.0004457300000000, -0.0004011800000000, -0.0005113800000000 ] - [ -0.0004271900000000, -0.0002307900000000, -0.0010285000000000 ] - [ -0.0006834100000000, 0.0000432800000000, -0.0022047000000000 ] - [ -0.0008077500000000, -0.0002389500000000, -0.0004947800000000 ] - [ -0.0002494500000000, -0.0001711100000000, -0.0007501100000000 ] - [ -0.0005146200000000, -0.0001760000000000, -0.0006890600000000 ] - [ 0.0077513000000000, -0.0114442800000000, 0.0001513300000000 ] - [ -0.0016244400000000, 0.0005416300000000, 0.0007307900000000 ] - [ 0.0032526100000000, 0.0028899000000000, -0.0002453700000000 ] - [ -0.0007973900000000, -0.0005685800000000, 0.0007612100000000 ] - [ 0.0011768100000000, -0.0002074800000000, 0.0013602400000000 ] - [ -0.0002737200000000, -0.0001807800000000, 0.0002258300000000 ] - [ 0.0007831400000000, -0.0001063100000000, 0.0011434900000000 ] - [ -0.0000072100000000, -0.0002202000000000, 0.0003137100000000 ] - [ -0.0009046000000000, 0.0005739000000000, -0.0001301600000000 ] - [ -0.0014247600000000, -0.0005056400000000, -0.0027545200000000 ] - [ -0.0004168000000000, -0.0002075800000000, -0.0003940200000000 ] - [ -0.0003752300000000, 0.0005020100000000, -0.0009774000000000 ] - [ -0.0034570200000000, 0.0034679300000000, -0.0055659000000000 ] - [ -0.0035566200000000, -0.0009832700000000, 0.0011664100000000 ] - [ -0.0002165400000000, -0.0007603000000000, -0.0011655600000000 ] - [ -0.0007233500000000, 0.0007120200000000, -0.0005926100000000 ] - [ -0.0209253800000000, 0.0070419200000000, 0.0003595000000000 ] - [ 0.0060136600000000, 0.0006811600000000, 0.0023119600000000 ] - [ -0.0031112400000000, 0.0033059000000000, -0.0001176200000000 ] - [ 0.0022391000000000, -0.0013039900000000, 0.0011753600000000 ] - [ -0.0015309000000000, -0.0012902900000000, 0.0000259500000000 ] - [ 0.0012446100000000, -0.0000197900000000, 0.0015776500000000 ] - [ -0.0011736200000000, 0.0003152600000000, -0.0000811700000000 ] - [ 0.0010037900000000, -0.0002655500000000, 0.0012015300000000 ] - [ -0.0001626200000000, -0.0010155000000000, -0.0053617100000000 ] - [ 0.0028498000000000, 0.0003387100000000, 0.0030910400000000 ] - [ -0.0009375900000000, -0.0002736900000000, 0.0003576400000000 ] - [ 0.0007438700000000, 0.0002533900000000, 0.0011837600000000 ] - [ -0.0159556200000000, -0.0033942800000000, 0.0002853800000000 ] - [ 0.0046914900000000, 0.0009084400000000, 0.0003945600000000 ] - [ -0.0016180500000000, -0.0002407000000000, 0.0010276400000000 ] - [ 0.0013634300000000, 0.0002825300000000, 0.0008797300000000 ] - [ -0.0061933500000000, 0.0059929400000000, 0.0007330100000000 ] - [ 0.0097532000000000, -0.0039263200000000, -0.0013897100000000 ] - [ -0.0007711000000000, -0.0024717200000000, -0.0003988400000000 ] - [ 0.0023593800000000, 0.0022195900000000, -0.0014066400000000 ] - [ -0.0008752100000000, 0.0002467800000000, -0.0007072000000000 ] - [ 0.0011460600000000, 0.0000126100000000, 0.0003508200000000 ] - [ -0.0005817200000000, -0.0005460000000000, -0.0009801600000000 ] - [ 0.0004842000000000, 0.0004176300000000, -0.0007378400000000 ] - [ -0.0003208300000000, 0.0021294100000000, -0.0041976600000000 ] - [ 0.0013569000000000, -0.0012537700000000, 0.0006362000000000 ] - [ -0.0004961500000000, -0.0008402900000000, -0.0029247400000000 ] - [ 0.0015627400000000, 0.0012600800000000, 0.0014054600000000 ] - [ -0.0033844900000000, 0.0036357700000000, 0.0020402700000000 ] - [ 0.0033433800000000, -0.0025569400000000, -0.0020463400000000 ] - [ -0.0016510500000000, -0.0015538800000000, 0.0010536500000000 ] - [ 0.0018289100000000, 0.0005638400000000, -0.0017175100000000 ] - [ 0.0046152200000000, -0.0007428600000000, -0.0011212800000000 ] - [ -0.0176729500000000, -0.0023172900000000, -0.0039021600000000 ] - [ 0.0018798800000000, 0.0020342800000000, -0.0011582800000000 ] - [ -0.0007857600000000, -0.0008844600000000, 0.0003817200000000 ] - [ 0.0023428200000000, -0.0016953500000000, 0.0023716200000000 ] - [ -0.0002522000000000, 0.0007867000000000, -0.0048740300000000 ] - [ 0.0006987500000000, 0.0004498800000000, 0.0002554800000000 ] - [ 0.0003691700000000, -0.0000888700000000, -0.0006544700000000 ] - [ -0.0022751000000000, -0.0000480000000000, 0.0003397300000000 ] - [ 0.0009263200000000, 0.0002375200000000, 0.0004609100000000 ] - [ -0.0011334400000000, -0.0003088500000000, -0.0004178000000000 ] - [ 0.0005037400000000, 0.0003195500000000, 0.0004732300000000 ] - [ -0.0092586800000000, -0.0043418200000000, -0.0014944100000000 ] - [ 0.0051634200000000, 0.0014070000000000, 0.0015874500000000 ] - [ -0.0032216400000000, 0.0032114100000000, -0.0008054500000000 ] - [ 0.0011244900000000, -0.0007895600000000, 0.0009982100000000 ] - [ -0.0135714800000000, -0.0022303500000000, 0.0004996600000000 ] - [ 0.0036077100000000, -0.0005792800000000, -0.0001637600000000 ] - [ -0.0041665800000000, -0.0003394700000000, 0.0001705100000000 ] - [ 0.0018814800000000, -0.0005211200000000, -0.0003641600000000 ] - [ -0.0018552400000000, -0.0003366900000000, -0.0029912500000000 ] - [ 0.0016298500000000, 0.0010765900000000, 0.0023914500000000 ] - [ -0.0007761000000000, -0.0001684600000000, -0.0003602800000000 ] - [ 0.0002081100000000, -0.0003457800000000, 0.0005394900000000 ] - [ 0.0076078500000000, -0.0022757600000000, 0.0018668000000000 ] - [ -0.0187728000000000, -0.0020967200000000, 0.0008990000000000 ] - [ 0.0013108300000000, 0.0013115600000000, 0.0009959000000000 ] - [ 0.0000296100000000, -0.0021069800000000, -0.0004658900000000 ] - [ 0.0014722300000000, -0.0005522200000000, 0.0001915500000000 ] - [ -0.0021681600000000, 0.0010333000000000, 0.0011324200000000 ] - [ 0.0007770200000000, 0.0000261600000000, -0.0001128000000000 ] - [ 0.0000319700000000, -0.0003558600000000, -0.0001613400000000 ] - [ 0.1406164800000000, 0.0096021400000000, 0.0019252000000000 ] - [ -0.0110568400000000, 0.0005291800000000, -0.0000886900000000 ] - [ 0.0033546700000000, 0.0001586500000000, -0.0005296200000000 ] - [ -0.0031586100000000, 0.0002639400000000, -0.0001397300000000 ] - [ 0.0039303100000000, 0.0000953100000000, 0.0025712300000000 ] - [ -0.0027498800000000, 0.0005476500000000, -0.0020941200000000 ] - [ 0.0008403200000000, 0.0005726200000000, 0.0008170600000000 ] - [ -0.0012394600000000, 0.0003177600000000, -0.0004397400000000 ] - [ -0.0085092600000000, -0.0114317000000000, 0.0033981700000000 ] - [ -0.0042547900000000, 0.0137412200000000, -0.0051381100000000 ] - [ -0.0085430400000000, 0.0071591800000000, 0.0010783100000000 ] - [ -0.0043051500000000, -0.0158483300000000, -0.0052080500000000 ] - [ 0.0000483600000000, -0.0007015500000000, -0.0013764100000000 ] - [ -0.0001462100000000, 0.0012921800000000, 0.0007987600000000 ] - [ 0.0000488500000000, 0.0013532200000000, -0.0012577600000000 ] - [ -0.0001499700000000, -0.0008206400000000, 0.0007823100000000 ] - [ -0.0030025100000000, -0.0006258900000000, 0.0024088200000000 ] - [ -0.0006480500000000, 0.0044776600000000, -0.0104674800000000 ] - [ -0.0002972800000000, -0.0000507500000000, 0.0006222500000000 ] - [ 0.0008953900000000, -0.0011406400000000, -0.0007814000000000 ] - [ -0.0154442600000000, -0.0043402100000000, -0.0194109400000000 ] - [ -0.0151467000000000, 0.0082089500000000, 0.0185638000000000 ] - [ 0.0001020300000000, 0.0002652000000000, -0.0011082200000000 ] - [ -0.0004106200000000, -0.0012877500000000, 0.0011662500000000 ] - [ 0.0139339400000000, 0.0013362300000000, 0.0097145700000000 ] - [ -0.0043845000000000, -0.0006675300000000, -0.0011080500000000 ] - [ 0.0036859400000000, 0.0001394900000000, 0.0009225800000000 ] - [ -0.0029743300000000, -0.0003404000000000, -0.0002574000000000 ] - [ 0.0140001600000000, -0.0014303700000000, 0.0095333800000000 ] - [ -0.0043852300000000, 0.0000741000000000, -0.0014247800000000 ] - [ 0.0037086800000000, 0.0020668600000000, 0.0034568200000000 ] - [ -0.0029823800000000, -0.0012359300000000, -0.0011059500000000 ]- atom: 97 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0038788100000000, -0.0016141800000000, -0.0055741100000000 ] - [ 0.0001208000000000, -0.0007036300000000, 0.0003341100000000 ] - [ 0.0001261400000000, 0.0017180200000000, 0.0012760100000000 ] - [ 0.0004274600000000, 0.0007916900000000, 0.0009148900000000 ] - [ 0.0021018500000000, -0.0021328400000000, 0.0076414500000000 ] - [ 0.0003598100000000, -0.0003891100000000, 0.0009016800000000 ] - [ 0.0002105800000000, 0.0013636500000000, 0.0002584300000000 ] - [ 0.0003600900000000, 0.0006511100000000, 0.0006194000000000 ] - [ -0.0051669900000000, -0.0081170100000000, -0.0004047000000000 ] - [ 0.0030492200000000, -0.0048364200000000, 0.0003435700000000 ] - [ -0.0001219000000000, 0.0012548400000000, -0.0006159700000000 ] - [ -0.0007688200000000, 0.0011603400000000, -0.0008838400000000 ] - [ -0.0007258200000000, -0.0005943400000000, -0.0012878300000000 ] - [ 0.0000055400000000, -0.0009215600000000, -0.0005605000000000 ] - [ -0.0002751700000000, 0.0004405000000000, -0.0006716200000000 ] - [ -0.0005665500000000, 0.0003944400000000, -0.0007719800000000 ] - [ 0.0114951200000000, 0.0281323600000000, 0.0026774800000000 ] - [ 0.0000024500000000, 0.0000055700000000, 0.0007377900000000 ] - [ -0.0004327700000000, 0.0090159200000000, -0.0005759200000000 ] - [ 0.0004741400000000, 0.0000975500000000, 0.0006433600000000 ] - [ 0.0007119400000000, -0.0003613600000000, 0.0006296300000000 ] - [ 0.0002648900000000, -0.0002337800000000, 0.0004609700000000 ] - [ 0.0003020700000000, 0.0001215300000000, 0.0010800200000000 ] - [ 0.0004596200000000, -0.0000902000000000, 0.0009580100000000 ] - [ -0.0010269600000000, -0.0002474300000000, -0.0002479000000000 ] - [ 0.0006571200000000, 0.0004381200000000, 0.0006684300000000 ] - [ -0.0001151700000000, 0.0006924000000000, -0.0008280100000000 ] - [ -0.0006554800000000, 0.0009682800000000, -0.0012244700000000 ] - [ -0.0041367300000000, 0.0005674900000000, -0.0060920000000000 ] - [ 0.0016358400000000, 0.0003799400000000, -0.0019985400000000 ] - [ 0.0002280600000000, 0.0013995400000000, -0.0001708600000000 ] - [ -0.0011944600000000, 0.0010371800000000, -0.0002876100000000 ] - [ -0.0045123400000000, 0.0180252200000000, 0.0005904600000000 ] - [ -0.0033768300000000, 0.0011172700000000, 0.0001412100000000 ] - [ -0.0013381200000000, -0.0066019500000000, 0.0014955900000000 ] - [ 0.0030230300000000, -0.0026299200000000, 0.0008743500000000 ] - [ 0.0002870900000000, 0.0008588200000000, 0.0024111000000000 ] - [ -0.0005321400000000, 0.0005697300000000, 0.0007871300000000 ] - [ -0.0001591500000000, -0.0011340200000000, -0.0007842000000000 ] - [ 0.0006213000000000, -0.0009025600000000, 0.0007812700000000 ] - [ 0.0017771800000000, 0.0051903800000000, -0.0012594800000000 ] - [ -0.0004026700000000, 0.0022190300000000, -0.0005367200000000 ] - [ -0.0012805800000000, -0.0030457700000000, 0.0014575700000000 ] - [ -0.0002454500000000, -0.0015412000000000, 0.0011489800000000 ] - [ 0.0015427000000000, 0.0181448100000000, -0.0015752800000000 ] - [ 0.0010693500000000, 0.0025052100000000, 0.0011662400000000 ] - [ -0.0011670600000000, -0.0031799600000000, 0.0012395800000000 ] - [ -0.0003515100000000, -0.0014617600000000, 0.0008859200000000 ] - [ -0.0038011500000000, 0.0099381200000000, -0.0020738600000000 ] - [ 0.0049835900000000, 0.0043573700000000, -0.0012761800000000 ] - [ 0.0002137500000000, -0.0051958300000000, -0.0001395300000000 ] - [ -0.0017181100000000, -0.0031790000000000, -0.0001887700000000 ] - [ 0.0002742700000000, 0.0017133300000000, -0.0008990600000000 ] - [ 0.0003435700000000, 0.0007588600000000, -0.0003534900000000 ] - [ -0.0002127600000000, -0.0013421800000000, -0.0007752900000000 ] - [ -0.0005017500000000, -0.0010437900000000, -0.0009916800000000 ] - [ -0.0022744000000000, -0.0000439200000000, 0.0016614400000000 ] - [ 0.0025547600000000, 0.0004201400000000, 0.0024007500000000 ] - [ 0.0027357600000000, -0.0027506400000000, -0.0033527200000000 ] - [ -0.0010065700000000, -0.0010480600000000, -0.0026425800000000 ] - [ -0.0031837600000000, -0.0001883100000000, -0.0053853800000000 ] - [ 0.0004194600000000, 0.0004922500000000, -0.0015598500000000 ] - [ 0.0018804400000000, -0.0023790100000000, 0.0018018300000000 ] - [ -0.0004608100000000, -0.0007256500000000, -0.0003945100000000 ] - [ 0.0018289100000000, 0.0029671100000000, -0.0005992800000000 ] - [ 0.0045091300000000, 0.0204037900000000, 0.0044814700000000 ] - [ -0.0001336300000000, -0.0023183400000000, 0.0004933300000000 ] - [ 0.0002886100000000, -0.0044192100000000, 0.0007167300000000 ] - [ 0.0009196100000000, 0.0018561600000000, -0.0000162300000000 ] - [ -0.0012618400000000, 0.0027857700000000, 0.0017527300000000 ] - [ 0.0001654700000000, -0.0012063600000000, -0.0002540200000000 ] - [ 0.0014936000000000, -0.0018532300000000, -0.0007370100000000 ] - [ -0.0004649900000000, 0.0014988700000000, 0.0036573100000000 ] - [ -0.0001129200000000, 0.0012727200000000, 0.0002637800000000 ] - [ -0.0009039700000000, -0.0027265600000000, -0.0016751000000000 ] - [ -0.0003787300000000, -0.0007102000000000, -0.0001862300000000 ] - [ 0.0050310500000000, 0.0055642100000000, -0.0034791600000000 ] - [ -0.0019588700000000, 0.0007578800000000, -0.0014044300000000 ] - [ -0.0018711600000000, -0.0063077600000000, 0.0017343700000000 ] - [ 0.0004472400000000, -0.0013502300000000, 0.0014649800000000 ] - [ 0.0020226100000000, 0.0137681200000000, 0.0019685500000000 ] - [ -0.0010884000000000, 0.0010489500000000, 0.0010180900000000 ] - [ -0.0015015200000000, -0.0059687100000000, -0.0015999300000000 ] - [ 0.0012448900000000, -0.0023146800000000, -0.0008928800000000 ] - [ 0.0009282500000000, 0.0016848100000000, -0.0034522300000000 ] - [ -0.0010849000000000, 0.0001971600000000, -0.0007178700000000 ] - [ -0.0010277800000000, -0.0019996100000000, 0.0009837000000000 ] - [ -0.0000469800000000, -0.0008233300000000, 0.0004710000000000 ] - [ 0.0040437300000000, 0.0041366700000000, 0.0015662500000000 ] - [ 0.0031262800000000, 0.0141692600000000, -0.0003271500000000 ] - [ -0.0002741900000000, -0.0026160700000000, -0.0008954300000000 ] - [ 0.0008103300000000, -0.0059909000000000, -0.0006867500000000 ] - [ 0.0005937400000000, 0.0010457500000000, -0.0002603800000000 ] - [ -0.0007085300000000, 0.0027128200000000, -0.0031415000000000 ] - [ 0.0002191400000000, -0.0016158200000000, -0.0001507000000000 ] - [ 0.0008789900000000, -0.0021601600000000, 0.0006859400000000 ] - [ -0.0090457500000000, -0.1515618100000000, -0.0033692800000000 ] - [ -0.0003306100000000, -0.0050752200000000, -0.0001166900000000 ] - [ 0.0000397100000000, 0.0093047300000000, 0.0001407500000000 ] - [ -0.0000644700000000, 0.0040954700000000, 0.0002709500000000 ] - [ 0.0001238300000000, -0.0042330200000000, 0.0003590400000000 ] - [ -0.0003448100000000, -0.0017623200000000, 0.0003874700000000 ] - [ -0.0003691900000000, 0.0038478800000000, 0.0002225400000000 ] - [ -0.0001171800000000, 0.0022761800000000, 0.0001274300000000 ] - [ 0.0069975100000000, 0.0066155200000000, -0.0014996700000000 ] - [ -0.0161314800000000, 0.0157577600000000, -0.0058250100000000 ] - [ -0.0116719500000000, 0.0066211900000000, -0.0001464700000000 ] - [ 0.0134466500000000, 0.0156448500000000, 0.0045778100000000 ] - [ 0.0011596700000000, 0.0004257600000000, 0.0016609900000000 ] - [ -0.0010247300000000, 0.0009792600000000, -0.0000464100000000 ] - [ -0.0009164600000000, 0.0004429800000000, -0.0011469700000000 ] - [ 0.0010931600000000, 0.0009892100000000, 0.0002197100000000 ] - [ 0.0004216800000000, -0.0042727700000000, -0.0013835000000000 ] - [ -0.0046934500000000, -0.0123336200000000, -0.0064936200000000 ] - [ -0.0001518000000000, 0.0031142800000000, 0.0005447800000000 ] - [ 0.0009323900000000, 0.0037729300000000, 0.0007927400000000 ] - [ 0.0041536400000000, -0.0086239900000000, 0.0079488400000000 ] - [ -0.0083187500000000, -0.0149277500000000, 0.0051507300000000 ] - [ -0.0004713700000000, 0.0034736300000000, -0.0010078100000000 ] - [ 0.0010713300000000, 0.0043313800000000, -0.0007745800000000 ] - [ -0.0011611400000000, 0.0076082000000000, 0.0237203600000000 ] - [ 0.0002922000000000, -0.0010571300000000, 0.0013775800000000 ] - [ 0.0022710500000000, 0.0080772500000000, -0.0060299100000000 ] - [ -0.0010467300000000, 0.0010063600000000, -0.0010189600000000 ] - [ 0.0014498800000000, 0.0076447500000000, -0.0192203800000000 ] - [ -0.0004663700000000, -0.0010583600000000, -0.0007865500000000 ] - [ 0.0003925500000000, 0.0080773800000000, 0.0073888600000000 ] - [ -0.0001380100000000, 0.0010044900000000, 0.0005890400000000 ]- atom: 97 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0030902500000000, 0.0019389200000000, 0.0070388200000000 ] - [ 0.0006527900000000, 0.0010659800000000, 0.0011396900000000 ] - [ 0.0006495500000000, -0.0013480400000000, 0.0001970400000000 ] - [ 0.0003453300000000, -0.0004221600000000, 0.0005597500000000 ] - [ -0.0013081300000000, 0.0024281600000000, -0.0061436100000000 ] - [ 0.0004120600000000, 0.0007541800000000, 0.0005731900000000 ] - [ 0.0005669600000000, -0.0009925100000000, 0.0012211100000000 ] - [ 0.0004141600000000, -0.0002810500000000, 0.0008546200000000 ] - [ 0.0043210500000000, 0.0077839000000000, -0.0010539500000000 ] - [ -0.0037430200000000, 0.0044850500000000, -0.0017947700000000 ] - [ -0.0006466900000000, -0.0016188200000000, -0.0008594700000000 ] - [ -0.0000087300000000, -0.0015252800000000, -0.0005926000000000 ] - [ -0.0000597400000000, 0.0002271600000000, -0.0002224600000000 ] - [ -0.0007776800000000, 0.0005509800000000, -0.0009163100000000 ] - [ -0.0004990200000000, -0.0008060300000000, -0.0008017300000000 ] - [ -0.0002077000000000, -0.0007607100000000, -0.0007040900000000 ] - [ -0.0104973400000000, -0.0280354400000000, -0.0011624400000000 ] - [ 0.0007709600000000, -0.0003697100000000, 0.0007372700000000 ] - [ 0.0012523500000000, -0.0094891700000000, 0.0020531500000000 ] - [ 0.0003007000000000, -0.0004536900000000, 0.0008309600000000 ] - [ 0.0000661100000000, -0.0000031400000000, 0.0008432500000000 ] - [ 0.0005061200000000, -0.0001304600000000, 0.0010125400000000 ] - [ 0.0004746600000000, -0.0004779300000000, 0.0003923100000000 ] - [ 0.0003142600000000, -0.0002690100000000, 0.0005158900000000 ] - [ 0.0002521300000000, 0.0006120700000000, -0.0012310600000000 ] - [ -0.0014271400000000, -0.0000665300000000, -0.0021335100000000 ] - [ -0.0006575600000000, -0.0003309800000000, -0.0006479800000000 ] - [ -0.0001199800000000, -0.0006070600000000, -0.0002526300000000 ] - [ 0.0033687200000000, -0.0001788100000000, 0.0046559800000000 ] - [ -0.0024011900000000, -0.0000135000000000, 0.0005182100000000 ] - [ -0.0009965900000000, -0.0010336500000000, -0.0013001900000000 ] - [ 0.0004176600000000, -0.0006768800000000, -0.0011861600000000 ] - [ 0.0055648000000000, -0.0193647000000000, 0.0007075200000000 ] - [ 0.0034527100000000, -0.0012406700000000, 0.0015210700000000 ] - [ 0.0013939300000000, 0.0064401800000000, 0.0001923100000000 ] - [ -0.0029168900000000, 0.0025053900000000, 0.0007961900000000 ] - [ -0.0002078500000000, -0.0009942600000000, -0.0007159300000000 ] - [ 0.0006221600000000, -0.0006900800000000, 0.0008839500000000 ] - [ 0.0002430600000000, 0.0010182500000000, 0.0024478700000000 ] - [ -0.0005298300000000, 0.0007875900000000, 0.0008876100000000 ] - [ -0.0016822200000000, -0.0050737600000000, 0.0029256800000000 ] - [ 0.0004796800000000, -0.0020922300000000, 0.0021972100000000 ] - [ 0.0013627000000000, 0.0031586000000000, 0.0002199500000000 ] - [ 0.0003347200000000, 0.0016549100000000, 0.0005236400000000 ] - [ -0.0013665300000000, -0.0180309700000000, 0.0035223800000000 ] - [ -0.0009821600000000, -0.0023778400000000, 0.0005080800000000 ] - [ 0.0012468700000000, 0.0032906100000000, 0.0004205800000000 ] - [ 0.0004439900000000, 0.0015803400000000, 0.0007814500000000 ] - [ 0.0039968600000000, -0.0098639100000000, 0.0003481700000000 ] - [ -0.0050537000000000, -0.0044341000000000, -0.0003917600000000 ] - [ -0.0003178200000000, 0.0050718300000000, -0.0015316300000000 ] - [ 0.0016374000000000, 0.0030574600000000, -0.0014796800000000 ] - [ -0.0003589100000000, -0.0018109000000000, -0.0007556600000000 ] - [ -0.0004230000000000, -0.0008737100000000, -0.0013106200000000 ] - [ 0.0001227100000000, 0.0012188400000000, -0.0008925100000000 ] - [ 0.0004130400000000, 0.0009228700000000, -0.0006740800000000 ] - [ 0.0021710700000000, 0.0001653600000000, -0.0033195700000000 ] - [ -0.0026346700000000, -0.0002995800000000, -0.0040497300000000 ] - [ -0.0028245200000000, 0.0028588500000000, 0.0016849500000000 ] - [ 0.0009234800000000, 0.0011536100000000, 0.0009723000000000 ] - [ 0.0030656400000000, 0.0003196000000000, 0.0036780100000000 ] - [ -0.0005092800000000, -0.0003681700000000, -0.0001071200000000 ] - [ -0.0019664600000000, 0.0024775400000000, -0.0034893100000000 ] - [ 0.0003749300000000, 0.0008269700000000, -0.0012728100000000 ] - [ -0.0011184700000000, -0.0026091600000000, 0.0003606200000000 ] - [ -0.0040800000000000, -0.0202215800000000, -0.0051293300000000 ] - [ 0.0008413400000000, 0.0026744100000000, -0.0007292200000000 ] - [ 0.0004236400000000, 0.0047660800000000, -0.0009440500000000 ] - [ -0.0001728100000000, -0.0015097800000000, -0.0002096300000000 ] - [ 0.0019597400000000, -0.0024232100000000, -0.0019758700000000 ] - [ 0.0005415500000000, 0.0015650000000000, 0.0000124900000000 ] - [ -0.0007797200000000, 0.0022102600000000, 0.0004918500000000 ] - [ -0.0002436300000000, -0.0011334000000000, -0.0033967700000000 ] - [ -0.0005966900000000, -0.0009046200000000, -0.0000215300000000 ] - [ 0.0001932300000000, 0.0030803100000000, 0.0019225200000000 ] - [ -0.0003295200000000, 0.0010641900000000, 0.0004257700000000 ] - [ -0.0060832900000000, -0.0044582000000000, 0.0040626400000000 ] - [ 0.0012571700000000, -0.0003844900000000, 0.0016350000000000 ] - [ 0.0011917500000000, 0.0066869000000000, -0.0015248800000000 ] - [ -0.0011589200000000, 0.0016975400000000, -0.0012223200000000 ] - [ -0.0028408700000000, -0.0133136700000000, -0.0023337700000000 ] - [ 0.0003786800000000, -0.0013985700000000, -0.0007786800000000 ] - [ 0.0007984000000000, 0.0056144400000000, 0.0018589400000000 ] - [ -0.0019510800000000, 0.0019441200000000, 0.0011295800000000 ] - [ -0.0016324200000000, -0.0020263700000000, 0.0036727300000000 ] - [ 0.0003768000000000, -0.0005450400000000, 0.0009612200000000 ] - [ 0.0003117100000000, 0.0016211900000000, -0.0007448700000000 ] - [ -0.0006623200000000, 0.0004570200000000, -0.0002332900000000 ] - [ -0.0033378400000000, -0.0045002200000000, -0.0018167000000000 ] - [ -0.0028746800000000, -0.0148132200000000, 0.0003074200000000 ] - [ 0.0009770200000000, 0.0022573600000000, 0.0006502400000000 ] - [ -0.0000933800000000, 0.0056180700000000, 0.0004360500000000 ] - [ 0.0001168500000000, -0.0014052100000000, 0.0000247400000000 ] - [ 0.0014218700000000, -0.0030717900000000, 0.0028971800000000 ] - [ 0.0004921700000000, 0.0012546900000000, -0.0000865800000000 ] - [ -0.0001651500000000, 0.0017988500000000, -0.0009187500000000 ] - [ 0.0085057700000000, 0.1520090400000000, 0.0041892400000000 ] - [ -0.0000369300000000, 0.0058382900000000, 0.0002903100000000 ] - [ -0.0004059900000000, -0.0085180800000000, 0.0000355800000000 ] - [ -0.0003070800000000, -0.0033116300000000, -0.0000969700000000 ] - [ -0.0004738500000000, 0.0049853800000000, -0.0002049200000000 ] - [ -0.0000295600000000, 0.0025261900000000, -0.0002187900000000 ] - [ 0.0000063200000000, -0.0030666600000000, -0.0000523200000000 ] - [ -0.0002536400000000, -0.0014994200000000, 0.0000452900000000 ] - [ -0.0065915600000000, -0.0058522600000000, 0.0013234700000000 ] - [ 0.0163181400000000, -0.0148423400000000, 0.0055982800000000 ] - [ 0.0120704800000000, -0.0058471400000000, -0.0000313500000000 ] - [ -0.0132378200000000, -0.0149519800000000, -0.0047832200000000 ] - [ -0.0007890800000000, 0.0003329600000000, -0.0018234700000000 ] - [ 0.0013884100000000, -0.0002138600000000, -0.0001291200000000 ] - [ 0.0012759200000000, 0.0003500300000000, 0.0009652700000000 ] - [ -0.0007213900000000, -0.0002032200000000, -0.0004017900000000 ] - [ -0.0000556200000000, 0.0034896000000000, 0.0012052900000000 ] - [ 0.0050495800000000, 0.0114822500000000, 0.0063321200000000 ] - [ 0.0005235900000000, -0.0038810300000000, -0.0007211400000000 ] - [ -0.0005735000000000, -0.0045376900000000, -0.0009766200000000 ] - [ -0.0038695100000000, 0.0077528000000000, -0.0081205600000000 ] - [ 0.0087178100000000, 0.0140386400000000, -0.0053611100000000 ] - [ 0.0008458300000000, -0.0042327100000000, 0.0008429200000000 ] - [ -0.0007185000000000, -0.0050877700000000, 0.0006143900000000 ] - [ 0.0008098500000000, -0.0083713000000000, -0.0236949000000000 ] - [ -0.0006555700000000, 0.0002953300000000, -0.0011988700000000 ] - [ -0.0026275500000000, -0.0088103100000000, 0.0061418600000000 ] - [ 0.0006724900000000, -0.0017818500000000, 0.0011854100000000 ] - [ -0.0018147200000000, -0.0083350400000000, 0.0195037400000000 ] - [ 0.0000930600000000, 0.0002942400000000, 0.0009627700000000 ] - [ -0.0007673600000000, -0.0088079600000000, -0.0071594500000000 ] - [ -0.0002298100000000, -0.0017841300000000, -0.0004134300000000 ]- atom: 97 displacement: [ -0.0022613042291234, 0.0000000000000000, 0.0097409703409542 ] forces: - [ -0.0057373500000000, -0.0058524800000000, 0.0096914200000000 ] - [ 0.0008020500000000, 0.0000263300000000, 0.0003342400000000 ] - [ 0.0003223600000000, 0.0006531900000000, 0.0008226500000000 ] - [ 0.0004445200000000, 0.0002698600000000, 0.0006877200000000 ] - [ 0.0008034900000000, 0.0072725900000000, 0.0119630000000000 ] - [ 0.0003013500000000, 0.0002588100000000, 0.0010792000000000 ] - [ 0.0004768800000000, -0.0003796700000000, 0.0009852300000000 ] - [ 0.0002647300000000, 0.0000919600000000, 0.0007427800000000 ] - [ -0.0114584000000000, 0.0011667200000000, -0.0020529200000000 ] - [ 0.0018930200000000, -0.0000610700000000, -0.0071981400000000 ] - [ -0.0005774900000000, -0.0001797500000000, -0.0009311200000000 ] - [ -0.0003441900000000, -0.0001620200000000, -0.0012740300000000 ] - [ 0.0007295900000000, -0.0003849900000000, 0.0027555700000000 ] - [ -0.0007261900000000, -0.0000361400000000, 0.0006317500000000 ] - [ -0.0002838400000000, -0.0001211100000000, -0.0004265200000000 ] - [ -0.0004702000000000, -0.0001855700000000, -0.0003064400000000 ] - [ 0.0027922900000000, -0.0004132700000000, -0.0082325000000000 ] - [ 0.0000840000000000, 0.0000579600000000, 0.0002653100000000 ] - [ 0.0018446100000000, 0.0005117900000000, -0.0021213200000000 ] - [ 0.0000610600000000, -0.0004308100000000, 0.0003160800000000 ] - [ 0.0001045900000000, -0.0001377900000000, 0.0020819100000000 ] - [ 0.0006717400000000, -0.0002598300000000, 0.0013185000000000 ] - [ 0.0001386800000000, -0.0003578800000000, 0.0018971000000000 ] - [ 0.0005142100000000, -0.0001582900000000, 0.0011625200000000 ] - [ -0.0013153400000000, 0.0007882600000000, 0.0002069500000000 ] - [ 0.0012658600000000, 0.0012711300000000, 0.0018715800000000 ] - [ -0.0006025600000000, 0.0000278900000000, -0.0002395100000000 ] - [ -0.0001537200000000, -0.0002639500000000, -0.0002901600000000 ] - [ 0.0040808800000000, -0.0037255600000000, -0.0024830100000000 ] - [ -0.0028121100000000, -0.0009090300000000, 0.0001587900000000 ] - [ 0.0000392700000000, 0.0006100200000000, -0.0014832200000000 ] - [ -0.0007704800000000, 0.0007049700000000, -0.0009560000000000 ] - [ -0.0044453100000000, 0.0019799400000000, 0.0145330300000000 ] - [ 0.0014221700000000, 0.0003666000000000, 0.0037543700000000 ] - [ 0.0002594500000000, 0.0018747800000000, 0.0028561100000000 ] - [ -0.0002853900000000, 0.0001368700000000, 0.0013673700000000 ] - [ 0.0002422200000000, 0.0002898800000000, -0.0050190500000000 ] - [ -0.0004204700000000, -0.0001623600000000, -0.0005122500000000 ] - [ -0.0000423900000000, -0.0006363700000000, -0.0010586000000000 ] - [ 0.0000530100000000, -0.0001842900000000, 0.0000895800000000 ] - [ 0.0053730600000000, -0.0003822400000000, -0.0073957300000000 ] - [ -0.0037287000000000, -0.0002049000000000, -0.0009165600000000 ] - [ 0.0010252000000000, 0.0010909800000000, -0.0002528100000000 ] - [ -0.0003797000000000, 0.0000965900000000, 0.0003903100000000 ] - [ -0.0004301500000000, -0.0010277400000000, 0.0218990400000000 ] - [ 0.0029927300000000, 0.0006531600000000, 0.0010388500000000 ] - [ -0.0006863800000000, -0.0006539600000000, 0.0019366700000000 ] - [ 0.0005579600000000, -0.0000815500000000, 0.0012935300000000 ] - [ -0.0002907800000000, 0.0020640900000000, 0.0144459800000000 ] - [ 0.0020228300000000, -0.0013795900000000, 0.0032984300000000 ] - [ -0.0000518800000000, -0.0015169100000000, 0.0006673000000000 ] - [ -0.0001408300000000, -0.0007628500000000, 0.0002015600000000 ] - [ 0.0000660000000000, -0.0004838300000000, -0.0045600200000000 ] - [ -0.0009327300000000, 0.0005697100000000, -0.0043108200000000 ] - [ 0.0000424300000000, 0.0003623500000000, -0.0021562800000000 ] - [ -0.0001494400000000, 0.0002329700000000, -0.0018705500000000 ] - [ 0.0020530400000000, 0.0011598600000000, -0.0017524800000000 ] - [ -0.0031315400000000, 0.0022915800000000, 0.0002080300000000 ] - [ 0.0024922000000000, -0.0020167700000000, -0.0017089900000000 ] - [ -0.0011719200000000, -0.0016866700000000, -0.0001736100000000 ] - [ -0.0032265100000000, -0.0035816900000000, -0.0021238400000000 ] - [ 0.0023078300000000, -0.0020541500000000, -0.0022358400000000 ] - [ -0.0027773300000000, 0.0038045000000000, -0.0007706000000000 ] - [ 0.0008033900000000, 0.0008106600000000, -0.0016091500000000 ] - [ 0.0024740600000000, 0.0003078200000000, 0.0004173000000000 ] - [ 0.0009154600000000, 0.0002068600000000, 0.0174068400000000 ] - [ 0.0006854500000000, 0.0007324300000000, 0.0000762900000000 ] - [ -0.0007095600000000, 0.0012494600000000, 0.0009281600000000 ] - [ -0.0033827400000000, 0.0008760100000000, -0.0024269600000000 ] - [ 0.0029840200000000, 0.0005443200000000, -0.0056857800000000 ] - [ 0.0000143600000000, -0.0003849600000000, -0.0005910600000000 ] - [ 0.0012430300000000, -0.0002661300000000, -0.0012624600000000 ] - [ 0.0008845900000000, 0.0013775400000000, -0.0048569600000000 ] - [ -0.0005240400000000, 0.0006281700000000, -0.0013191600000000 ] - [ -0.0006846500000000, -0.0016433800000000, -0.0024721300000000 ] - [ -0.0004882700000000, 0.0003165000000000, -0.0009598800000000 ] - [ 0.0007744200000000, -0.0042365600000000, 0.0127909800000000 ] - [ -0.0006567300000000, -0.0009028200000000, 0.0026433100000000 ] - [ -0.0004691500000000, 0.0038739900000000, 0.0030851600000000 ] - [ 0.0000065400000000, 0.0000803900000000, 0.0015704200000000 ] - [ -0.0057058300000000, 0.0045036700000000, 0.0106832700000000 ] - [ 0.0006281400000000, -0.0004006300000000, 0.0009752300000000 ] - [ -0.0020349600000000, -0.0034351300000000, 0.0012349200000000 ] - [ 0.0007143400000000, -0.0009695900000000, 0.0001256800000000 ] - [ 0.0012692200000000, -0.0016840400000000, -0.0049642400000000 ] - [ -0.0013607100000000, -0.0003238700000000, -0.0014506100000000 ] - [ 0.0011433200000000, 0.0025380400000000, -0.0021877100000000 ] - [ -0.0007832200000000, 0.0003903000000000, -0.0002500300000000 ] - [ 0.0009495800000000, 0.0009991100000000, 0.0031781400000000 ] - [ -0.0076803400000000, -0.0027583400000000, 0.0183154000000000 ] - [ 0.0005094800000000, 0.0000480200000000, 0.0010962700000000 ] - [ 0.0010231000000000, -0.0018595400000000, 0.0016113200000000 ] - [ 0.0002075400000000, -0.0007041800000000, -0.0018859400000000 ] - [ 0.0009493300000000, -0.0008479000000000, -0.0060633200000000 ] - [ 0.0003003700000000, -0.0005474100000000, -0.0011445400000000 ] - [ 0.0000461900000000, 0.0001730600000000, -0.0017404100000000 ] - [ 0.0296234600000000, -0.0009841300000000, -0.1463501600000000 ] - [ -0.0024937200000000, 0.0002251400000000, -0.0024145200000000 ] - [ 0.0012111200000000, 0.0003848400000000, -0.0033803100000000 ] - [ -0.0006457200000000, 0.0005376900000000, -0.0011976000000000 ] - [ -0.0016520200000000, 0.0005995400000000, 0.0099005800000000 ] - [ 0.0013766400000000, 0.0007171800000000, 0.0032653900000000 ] - [ -0.0006511700000000, 0.0005587400000000, 0.0028667000000000 ] - [ 0.0000939000000000, 0.0004094700000000, 0.0012699000000000 ] - [ -0.0029586200000000, -0.0022731200000000, -0.0013459300000000 ] - [ 0.0041164700000000, -0.0011810500000000, -0.0128204100000000 ] - [ -0.0052305100000000, 0.0033133700000000, -0.0018776900000000 ] - [ 0.0040569600000000, 0.0023039700000000, -0.0128360100000000 ] - [ 0.0013124400000000, 0.0011726100000000, 0.0028649700000000 ] - [ -0.0007279000000000, 0.0002929600000000, 0.0039347800000000 ] - [ 0.0014309200000000, -0.0010975500000000, 0.0028904000000000 ] - [ -0.0007422300000000, 0.0000655700000000, 0.0039290000000000 ] - [ -0.0029594100000000, -0.0016884800000000, 0.0020132700000000 ] - [ 0.0101302200000000, -0.0055077300000000, 0.0177855600000000 ] - [ -0.0006119700000000, 0.0003044700000000, 0.0012453700000000 ] - [ 0.0010247800000000, 0.0003043700000000, 0.0010430800000000 ] - [ 0.0156028900000000, 0.0065567600000000, -0.0035487400000000 ] - [ -0.0214354000000000, 0.0067052300000000, 0.0116820000000000 ] - [ 0.0011596400000000, -0.0011401400000000, -0.0017695300000000 ] - [ -0.0011777200000000, -0.0012655300000000, -0.0006266200000000 ] - [ -0.0061333000000000, 0.0187362300000000, 0.0192852200000000 ] - [ 0.0003492000000000, 0.0004023900000000, -0.0001401200000000 ] - [ -0.0025978300000000, -0.0073427200000000, 0.0035134500000000 ] - [ 0.0003461000000000, -0.0008620400000000, 0.0001864500000000 ] - [ -0.0063037400000000, -0.0238678400000000, 0.0193859600000000 ] - [ 0.0000168900000000, -0.0015365900000000, -0.0002302300000000 ] - [ -0.0000907900000000, 0.0061195000000000, 0.0040856200000000 ] - [ -0.0004873500000000, 0.0004947900000000, -0.0000177200000000 ]- atom: 97 displacement: [ 0.0022613042291234, 0.0000000000000000, -0.0097409703409542 ] forces: - [ 0.0065860400000000, 0.0063277400000000, -0.0082985600000000 ] - [ -0.0000278500000000, 0.0003416300000000, 0.0011447400000000 ] - [ 0.0004532900000000, -0.0002845100000000, 0.0006621100000000 ] - [ 0.0003287300000000, 0.0000981500000000, 0.0007917800000000 ] - [ -0.0000024400000000, -0.0067832200000000, -0.0103200100000000 ] - [ 0.0004707700000000, 0.0001092200000000, 0.0003942500000000 ] - [ 0.0003025100000000, 0.0007439100000000, 0.0004869500000000 ] - [ 0.0005091800000000, 0.0002767300000000, 0.0007297600000000 ] - [ 0.0107032300000000, -0.0015360100000000, 0.0006480000000000 ] - [ -0.0026022200000000, -0.0002839300000000, 0.0057258700000000 ] - [ -0.0001987600000000, -0.0001899000000000, -0.0005457500000000 ] - [ -0.0004315800000000, -0.0002065800000000, -0.0002028800000000 ] - [ -0.0014918100000000, 0.0000152400000000, -0.0042171000000000 ] - [ -0.0000566600000000, -0.0003314000000000, -0.0021044800000000 ] - [ -0.0004911100000000, -0.0002449800000000, -0.0010503800000000 ] - [ -0.0003042700000000, -0.0001823000000000, -0.0011709500000000 ] - [ -0.0020331000000000, -0.0001182100000000, 0.0096836900000000 ] - [ 0.0006889800000000, -0.0004211300000000, 0.0012067800000000 ] - [ -0.0010627900000000, -0.0008385000000000, 0.0035796400000000 ] - [ 0.0007132800000000, 0.0000694000000000, 0.0011561500000000 ] - [ 0.0006734500000000, -0.0002187700000000, -0.0005995200000000 ] - [ 0.0001031100000000, -0.0000993500000000, 0.0001606400000000 ] - [ 0.0006363600000000, -0.0000106200000000, -0.0004155200000000 ] - [ 0.0002640700000000, -0.0002046200000000, 0.0003146400000000 ] - [ 0.0005511100000000, -0.0004382700000000, -0.0016746200000000 ] - [ -0.0020405800000000, -0.0009098700000000, -0.0033342000000000 ] - [ -0.0001740200000000, 0.0003348800000000, -0.0012317900000000 ] - [ -0.0006216200000000, 0.0006249900000000, -0.0011803300000000 ] - [ -0.0048241600000000, 0.0040611400000000, 0.0009747500000000 ] - [ 0.0020151000000000, 0.0012579400000000, -0.0016377100000000 ] - [ -0.0008109900000000, -0.0002481500000000, -0.0000025300000000 ] - [ -0.0000031600000000, -0.0003420600000000, -0.0005274700000000 ] - [ 0.0047892600000000, -0.0024189900000000, -0.0129691500000000 ] - [ -0.0013349300000000, -0.0004792000000000, -0.0020823300000000 ] - [ -0.0001831600000000, -0.0019676600000000, -0.0011880100000000 ] - [ 0.0003735500000000, -0.0002515000000000, 0.0003035500000000 ] - [ -0.0001666400000000, -0.0003910300000000, 0.0066682200000000 ] - [ 0.0005122200000000, 0.0000480700000000, 0.0021814900000000 ] - [ 0.0001250100000000, 0.0005159100000000, 0.0027229600000000 ] - [ 0.0000384300000000, 0.0000662900000000, 0.0015781800000000 ] - [ -0.0053525900000000, 0.0005262300000000, 0.0091231400000000 ] - [ 0.0038073600000000, 0.0003246200000000, 0.0025757000000000 ] - [ -0.0009338900000000, -0.0009646600000000, 0.0019120500000000 ] - [ 0.0004647200000000, 0.0000196500000000, 0.0012745900000000 ] - [ 0.0010107800000000, 0.0009201100000000, -0.0188206000000000 ] - [ -0.0028828300000000, -0.0005323100000000, 0.0006413700000000 ] - [ 0.0007664300000000, 0.0007651700000000, -0.0002582300000000 ] - [ -0.0004673000000000, 0.0001966600000000, 0.0003820500000000 ] - [ 0.0004893200000000, -0.0020332800000000, -0.0161706500000000 ] - [ -0.0021157300000000, 0.0012633100000000, -0.0049393600000000 ] - [ -0.0000329100000000, 0.0013809100000000, -0.0023279200000000 ] - [ 0.0000589700000000, 0.0006444700000000, -0.0018652600000000 ] - [ -0.0001651700000000, 0.0003538700000000, 0.0028763000000000 ] - [ 0.0008521800000000, -0.0006870600000000, 0.0026316700000000 ] - [ -0.0001312700000000, -0.0004715900000000, 0.0004796500000000 ] - [ 0.0000675400000000, -0.0003430600000000, 0.0001951900000000 ] - [ -0.0021403400000000, -0.0010548800000000, 0.0000566600000000 ] - [ 0.0030388000000000, -0.0021786700000000, -0.0018811000000000 ] - [ -0.0025794500000000, 0.0021338400000000, 0.0000161300000000 ] - [ 0.0010792000000000, 0.0017904800000000, -0.0015016600000000 ] - [ 0.0031089600000000, 0.0036642100000000, 0.0004627700000000 ] - [ -0.0023731200000000, 0.0021525400000000, 0.0005672200000000 ] - [ 0.0026709000000000, -0.0036589400000000, -0.0008893700000000 ] - [ -0.0008832900000000, -0.0006915200000000, -0.0000536800000000 ] - [ -0.0017599600000000, 0.0000542700000000, -0.0006732000000000 ] - [ -0.0007322400000000, -0.0002958900000000, -0.0184193000000000 ] - [ 0.0000320300000000, -0.0003579300000000, -0.0003273600000000 ] - [ 0.0014141000000000, -0.0008824300000000, -0.0011661300000000 ] - [ 0.0040774600000000, -0.0005209100000000, 0.0021855600000000 ] - [ -0.0022502600000000, -0.0001763300000000, 0.0054152700000000 ] - [ 0.0006919100000000, 0.0007386300000000, 0.0003535200000000 ] - [ -0.0005310200000000, 0.0006206000000000, 0.0010215600000000 ] - [ -0.0015837700000000, -0.0010356900000000, 0.0050798900000000 ] - [ -0.0001918200000000, -0.0002728100000000, 0.0015518800000000 ] - [ -0.0000201200000000, 0.0020095500000000, 0.0027072200000000 ] - [ -0.0002214700000000, 0.0000447700000000, 0.0011904100000000 ] - [ -0.0016077600000000, 0.0048470900000000, -0.0123468700000000 ] - [ -0.0000392600000000, 0.0012612700000000, -0.0023730900000000 ] - [ -0.0002448000000000, -0.0034993900000000, -0.0028184800000000 ] - [ -0.0007113400000000, 0.0002735400000000, -0.0013148800000000 ] - [ 0.0049225200000000, -0.0043158200000000, -0.0109781100000000 ] - [ -0.0013259100000000, 0.0000374600000000, -0.0007491900000000 ] - [ 0.0013196000000000, 0.0030673500000000, -0.0010045700000000 ] - [ -0.0014124100000000, 0.0006030800000000, 0.0001042000000000 ] - [ -0.0019622900000000, 0.0013007500000000, 0.0051770600000000 ] - [ 0.0006498200000000, -0.0000338200000000, 0.0016909500000000 ] - [ -0.0018445800000000, -0.0028717800000000, 0.0024184100000000 ] - [ 0.0000706700000000, -0.0007449200000000, 0.0004920900000000 ] - [ -0.0002259700000000, -0.0013614300000000, -0.0033885000000000 ] - [ 0.0078726000000000, 0.0020527400000000, -0.0182780100000000 ] - [ 0.0002025100000000, -0.0003975900000000, -0.0013214200000000 ] - [ -0.0003132900000000, 0.0014991800000000, -0.0018403600000000 ] - [ 0.0004903600000000, 0.0003467000000000, 0.0016364100000000 ] - [ -0.0002250200000000, 0.0004994400000000, 0.0058052600000000 ] - [ 0.0004091100000000, 0.0001860700000000, 0.0008978300000000 ] - [ 0.0006629500000000, -0.0005315700000000, 0.0014890900000000 ] - [ -0.0296193500000000, 0.0024010500000000, 0.1460227200000000 ] - [ 0.0021028100000000, 0.0005570000000000, 0.0025770800000000 ] - [ -0.0015658400000000, 0.0003859700000000, 0.0035384500000000 ] - [ 0.0002714600000000, 0.0002376300000000, 0.0013621300000000 ] - [ 0.0012654800000000, 0.0001874100000000, -0.0097206600000000 ] - [ -0.0017395200000000, 0.0000581800000000, -0.0030821600000000 ] - [ 0.0002890300000000, 0.0002089200000000, -0.0026794100000000 ] - [ -0.0004622200000000, 0.0003637800000000, -0.0010899800000000 ] - [ 0.0032839200000000, 0.0029839900000000, 0.0011950000000000 ] - [ -0.0037099400000000, 0.0019054400000000, 0.0126160400000000 ] - [ 0.0055398800000000, -0.0025061600000000, 0.0017121100000000 ] - [ -0.0036470700000000, -0.0014846500000000, 0.0126320100000000 ] - [ -0.0009347100000000, -0.0003869100000000, -0.0030265400000000 ] - [ 0.0010817500000000, 0.0004914700000000, -0.0040927800000000 ] - [ -0.0010478300000000, 0.0018568300000000, -0.0030534900000000 ] - [ 0.0010925700000000, 0.0006934700000000, -0.0040932000000000 ] - [ 0.0033547000000000, 0.0009375000000000, -0.0021504200000000 ] - [ -0.0098641800000000, 0.0047823700000000, -0.0180511000000000 ] - [ 0.0009792800000000, -0.0010813600000000, -0.0014040600000000 ] - [ -0.0006628600000000, -0.0010802500000000, -0.0012004100000000 ] - [ -0.0151569000000000, -0.0072838900000000, 0.0032525200000000 ] - [ 0.0215425200000000, -0.0073895600000000, -0.0117795000000000 ] - [ -0.0007871200000000, 0.0003615800000000, 0.0015771100000000 ] - [ 0.0015377900000000, 0.0004903800000000, 0.0004400900000000 ] - [ 0.0057906500000000, -0.0197279700000000, -0.0191901400000000 ] - [ -0.0007121000000000, -0.0011782300000000, 0.0003256500000000 ] - [ 0.0022210600000000, 0.0065617900000000, -0.0033215200000000 ] - [ -0.0007170800000000, 0.0000898300000000, -0.0000036200000000 ] - [ 0.0058765400000000, 0.0227637100000000, -0.0190319900000000 ] - [ -0.0003875300000000, 0.0007569500000000, 0.0003877500000000 ] - [ -0.0002738200000000, -0.0068450900000000, -0.0039109100000000 ] - [ 0.0001131100000000, -0.0012659400000000, 0.0001786300000000 ]