# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c8f82342-8290-45cf-a202-34f40799a3c6/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 LaTa7O19 / P-6c2 (188) / materials id 14485](https://mdr.nims.go.jp/datasets/e6992bd0-b55a-472a-8812-a78a21016122) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P-6c2" number: 188 Hall_symbol: "P -6c 2"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.226650090000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.113325050000000, 5.392437160000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 20.043170340000000 ] # c points: - symbol: O # 1 coordinates: [ 0.097668730000000, 0.710136460000000, 0.557309190000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.612467720000000, 0.710136460000000, 0.442690810000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.289863540000000, 0.387532280000000, 0.557309190000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.612467720000000, 0.902331270000000, 0.557309190000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.289863540000000, 0.387532280000000, 0.942690810000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.612467720000000, 0.902331270000000, 0.942690810000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.097668730000000, 0.710136460000000, 0.942690810000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.097668730000000, 0.387532280000000, 0.057309190000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.289863540000000, 0.902331270000000, 0.057309190000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.289863540000000, 0.902331270000000, 0.442690810000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.097668730000000, 0.387532280000000, 0.442690810000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.612467720000000, 0.710136460000000, 0.057309190000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.245839150000000, 0.287402290000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.712597710000000, 0.958436860000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.041563140000000, 0.754160850000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.245839150000000, 0.958436860000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.666822240000000, 0.085414730000000, 0.153526160000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.418592490000000, 0.333177760000000, 0.346473840000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.914585270000000, 0.581407510000000, 0.346473840000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.914585270000000, 0.581407510000000, 0.153526160000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.418592490000000, 0.333177760000000, 0.153526160000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.418592490000000, 0.085414730000000, 0.846473840000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.666822240000000, 0.581407510000000, 0.846473840000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.914585270000000, 0.333177760000000, 0.846473840000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.666822240000000, 0.581407510000000, 0.653526160000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.914585270000000, 0.333177760000000, 0.653526160000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.666822240000000, 0.085414730000000, 0.346473840000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.418592490000000, 0.085414730000000, 0.653526160000000 ] mass: 15.999400 - symbol: O # 29 coordinates: [ 0.333333330000000, 0.666666670000000, 0.168939660000000 ] mass: 15.999400 - symbol: O # 30 coordinates: [ 0.333333330000000, 0.666666670000000, 0.331060340000000 ] mass: 15.999400 - symbol: O # 31 coordinates: [ 0.333333330000000, 0.666666670000000, 0.831060340000000 ] mass: 15.999400 - symbol: O # 32 coordinates: [ 0.333333330000000, 0.666666670000000, 0.668939660000000 ] mass: 15.999400 - symbol: O # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.131314330000000 ] mass: 15.999400 - symbol: O # 34 coordinates: [ 0.000000000000000, 0.000000000000000, 0.368685670000000 ] mass: 15.999400 - symbol: O # 35 coordinates: [ 0.000000000000000, 0.000000000000000, 0.868685670000000 ] mass: 15.999400 - symbol: O # 36 coordinates: [ 0.000000000000000, 0.000000000000000, 0.631314330000000 ] mass: 15.999400 - symbol: O # 37 coordinates: [ 0.712597710000000, 0.754160850000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 38 coordinates: [ 0.041563140000000, 0.287402290000000, 0.250000000000000 ] mass: 15.999400 - symbol: La # 39 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 138.905470 - symbol: La # 40 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 138.905470 - symbol: Ta # 41 coordinates: [ 0.305495320000000, 0.334153470000000, 0.656141880000000 ] mass: 180.947880 - symbol: Ta # 42 coordinates: [ 0.665846530000000, 0.971341850000000, 0.656141880000000 ] mass: 180.947880 - symbol: Ta # 43 coordinates: [ 0.305495320000000, 0.334153470000000, 0.843858120000000 ] mass: 180.947880 - symbol: Ta # 44 coordinates: [ 0.665846530000000, 0.971341850000000, 0.843858120000000 ] mass: 180.947880 - symbol: Ta # 45 coordinates: [ 0.028658150000000, 0.694504680000000, 0.843858120000000 ] mass: 180.947880 - symbol: Ta # 46 coordinates: [ 0.028658150000000, 0.334153470000000, 0.156141880000000 ] mass: 180.947880 - symbol: Ta # 47 coordinates: [ 0.305495320000000, 0.971341850000000, 0.156141880000000 ] mass: 180.947880 - symbol: Ta # 48 coordinates: [ 0.305495320000000, 0.971341850000000, 0.343858120000000 ] mass: 180.947880 - symbol: Ta # 49 coordinates: [ 0.028658150000000, 0.334153470000000, 0.343858120000000 ] mass: 180.947880 - symbol: Ta # 50 coordinates: [ 0.665846530000000, 0.694504680000000, 0.156141880000000 ] mass: 180.947880 - symbol: Ta # 51 coordinates: [ 0.333333330000000, 0.666666670000000, 0.500000000000000 ] mass: 180.947880 - symbol: Ta # 52 coordinates: [ 0.333333330000000, 0.666666670000000, 0.000000000000000 ] mass: 180.947880 - symbol: Ta # 53 coordinates: [ 0.665846530000000, 0.694504680000000, 0.343858120000000 ] mass: 180.947880 - symbol: Ta # 54 coordinates: [ 0.028658150000000, 0.694504680000000, 0.656141880000000 ] mass: 180.947880 reciprocal_lattice: # without 2pi - [ 0.160599999284688, 0.092722452940555, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.185444905583285, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.049892306608017 ] # c*unit_cell: lattice: - [ 6.226650090000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.113325050000000, 5.392437160000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 20.043170340000000 ] # c points: - symbol: O # 1 coordinates: [ 0.097668730000000, 0.710136460000000, 0.557309190000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.612467720000000, 0.710136460000000, 0.442690810000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.289863540000000, 0.387532280000000, 0.557309190000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.612467720000000, 0.902331270000000, 0.557309190000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.289863540000000, 0.387532280000000, 0.942690810000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.612467720000000, 0.902331270000000, 0.942690810000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.097668730000000, 0.710136460000000, 0.942690810000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.097668730000000, 0.387532280000000, 0.057309190000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.289863540000000, 0.902331270000000, 0.057309190000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.289863540000000, 0.902331270000000, 0.442690810000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.097668730000000, 0.387532280000000, 0.442690810000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.612467720000000, 0.710136460000000, 0.057309190000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.245839150000000, 0.287402290000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.712597710000000, 0.958436860000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.041563140000000, 0.754160850000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.245839150000000, 0.958436860000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.666822240000000, 0.085414730000000, 0.153526160000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.418592490000000, 0.333177760000000, 0.346473840000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.914585270000000, 0.581407510000000, 0.346473840000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.914585270000000, 0.581407510000000, 0.153526160000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.418592490000000, 0.333177760000000, 0.153526160000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.418592490000000, 0.085414730000000, 0.846473840000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.666822240000000, 0.581407510000000, 0.846473840000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.914585270000000, 0.333177760000000, 0.846473840000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.666822240000000, 0.581407510000000, 0.653526160000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.914585270000000, 0.333177760000000, 0.653526160000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.666822240000000, 0.085414730000000, 0.346473840000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.418592490000000, 0.085414730000000, 0.653526160000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.333333330000000, 0.666666670000000, 0.168939660000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.333333330000000, 0.666666670000000, 0.331060340000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 31 coordinates: [ 0.333333330000000, 0.666666670000000, 0.831060340000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.333333330000000, 0.666666670000000, 0.668939660000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.131314330000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.000000000000000, 0.000000000000000, 0.368685670000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 35 coordinates: [ 0.000000000000000, 0.000000000000000, 0.868685670000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.000000000000000, 0.000000000000000, 0.631314330000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 37 coordinates: [ 0.712597710000000, 0.754160850000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.041563140000000, 0.287402290000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 38 - symbol: La # 39 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 138.905470 reduced_to: 39 - symbol: La # 40 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 138.905470 reduced_to: 40 - symbol: Ta # 41 coordinates: [ 0.305495320000000, 0.334153470000000, 0.656141880000000 ] mass: 180.947880 reduced_to: 41 - symbol: Ta # 42 coordinates: [ 0.665846530000000, 0.971341850000000, 0.656141880000000 ] mass: 180.947880 reduced_to: 42 - symbol: Ta # 43 coordinates: [ 0.305495320000000, 0.334153470000000, 0.843858120000000 ] mass: 180.947880 reduced_to: 43 - symbol: Ta # 44 coordinates: [ 0.665846530000000, 0.971341850000000, 0.843858120000000 ] mass: 180.947880 reduced_to: 44 - symbol: Ta # 45 coordinates: [ 0.028658150000000, 0.694504680000000, 0.843858120000000 ] mass: 180.947880 reduced_to: 45 - symbol: Ta # 46 coordinates: [ 0.028658150000000, 0.334153470000000, 0.156141880000000 ] mass: 180.947880 reduced_to: 46 - symbol: Ta # 47 coordinates: [ 0.305495320000000, 0.971341850000000, 0.156141880000000 ] mass: 180.947880 reduced_to: 47 - symbol: Ta # 48 coordinates: [ 0.305495320000000, 0.971341850000000, 0.343858120000000 ] mass: 180.947880 reduced_to: 48 - symbol: Ta # 49 coordinates: [ 0.028658150000000, 0.334153470000000, 0.343858120000000 ] mass: 180.947880 reduced_to: 49 - symbol: Ta # 50 coordinates: [ 0.665846530000000, 0.694504680000000, 0.156141880000000 ] mass: 180.947880 reduced_to: 50 - symbol: Ta # 51 coordinates: [ 0.333333330000000, 0.666666670000000, 0.500000000000000 ] mass: 180.947880 reduced_to: 51 - symbol: Ta # 52 coordinates: [ 0.333333330000000, 0.666666670000000, 0.000000000000000 ] mass: 180.947880 reduced_to: 52 - symbol: Ta # 53 coordinates: [ 0.665846530000000, 0.694504680000000, 0.343858120000000 ] mass: 180.947880 reduced_to: 53 - symbol: Ta # 54 coordinates: [ 0.028658150000000, 0.694504680000000, 0.656141880000000 ] mass: 180.947880 reduced_to: 54supercell: lattice: - [ 6.226650090000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.113325050000000, 5.392437160000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 20.043170340000000 ] # c points: - symbol: O # 1 coordinates: [ 0.097668730000000, 0.710136460000000, 0.557309190000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.612467720000000, 0.710136460000000, 0.442690810000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.289863540000000, 0.387532280000000, 0.557309190000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.612467720000000, 0.902331270000000, 0.557309190000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.289863540000000, 0.387532280000000, 0.942690810000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.612467720000000, 0.902331270000000, 0.942690810000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.097668730000000, 0.710136460000000, 0.942690810000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.097668730000000, 0.387532280000000, 0.057309190000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.289863540000000, 0.902331270000000, 0.057309190000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.289863540000000, 0.902331270000000, 0.442690810000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.097668730000000, 0.387532280000000, 0.442690810000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.612467720000000, 0.710136460000000, 0.057309190000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.245839150000000, 0.287402290000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.712597710000000, 0.958436860000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.041563140000000, 0.754160850000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.245839150000000, 0.958436860000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.666822240000000, 0.085414730000000, 0.153526160000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.418592490000000, 0.333177760000000, 0.346473840000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.914585270000000, 0.581407510000000, 0.346473840000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.914585270000000, 0.581407510000000, 0.153526160000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.418592490000000, 0.333177760000000, 0.153526160000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.418592490000000, 0.085414730000000, 0.846473840000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.666822240000000, 0.581407510000000, 0.846473840000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.914585270000000, 0.333177760000000, 0.846473840000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.666822240000000, 0.581407510000000, 0.653526160000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.914585270000000, 0.333177760000000, 0.653526160000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.666822240000000, 0.085414730000000, 0.346473840000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.418592490000000, 0.085414730000000, 0.653526160000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.333333330000000, 0.666666670000000, 0.168939660000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.333333330000000, 0.666666670000000, 0.331060340000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 31 coordinates: [ 0.333333330000000, 0.666666670000000, 0.831060340000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.333333330000000, 0.666666670000000, 0.668939660000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.131314330000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.000000000000000, 0.000000000000000, 0.368685670000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 35 coordinates: [ 0.000000000000000, 0.000000000000000, 0.868685670000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.000000000000000, 0.000000000000000, 0.631314330000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 37 coordinates: [ 0.712597710000000, 0.754160850000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.041563140000000, 0.287402290000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 38 - symbol: La # 39 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 138.905470 reduced_to: 39 - symbol: La # 40 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 138.905470 reduced_to: 40 - symbol: Ta # 41 coordinates: [ 0.305495320000000, 0.334153470000000, 0.656141880000000 ] mass: 180.947880 reduced_to: 41 - symbol: Ta # 42 coordinates: [ 0.665846530000000, 0.971341850000000, 0.656141880000000 ] mass: 180.947880 reduced_to: 42 - symbol: Ta # 43 coordinates: [ 0.305495320000000, 0.334153470000000, 0.843858120000000 ] mass: 180.947880 reduced_to: 43 - symbol: Ta # 44 coordinates: [ 0.665846530000000, 0.971341850000000, 0.843858120000000 ] mass: 180.947880 reduced_to: 44 - symbol: Ta # 45 coordinates: [ 0.028658150000000, 0.694504680000000, 0.843858120000000 ] mass: 180.947880 reduced_to: 45 - symbol: Ta # 46 coordinates: [ 0.028658150000000, 0.334153470000000, 0.156141880000000 ] mass: 180.947880 reduced_to: 46 - symbol: Ta # 47 coordinates: [ 0.305495320000000, 0.971341850000000, 0.156141880000000 ] mass: 180.947880 reduced_to: 47 - symbol: Ta # 48 coordinates: [ 0.305495320000000, 0.971341850000000, 0.343858120000000 ] mass: 180.947880 reduced_to: 48 - symbol: Ta # 49 coordinates: [ 0.028658150000000, 0.334153470000000, 0.343858120000000 ] mass: 180.947880 reduced_to: 49 - symbol: Ta # 50 coordinates: [ 0.665846530000000, 0.694504680000000, 0.156141880000000 ] mass: 180.947880 reduced_to: 50 - symbol: Ta # 51 coordinates: [ 0.333333330000000, 0.666666670000000, 0.500000000000000 ] mass: 180.947880 reduced_to: 51 - symbol: Ta # 52 coordinates: [ 0.333333330000000, 0.666666670000000, 0.000000000000000 ] mass: 180.947880 reduced_to: 52 - symbol: Ta # 53 coordinates: [ 0.665846530000000, 0.694504680000000, 0.343858120000000 ] mass: 180.947880 reduced_to: 53 - symbol: Ta # 54 coordinates: [ 0.028658150000000, 0.694504680000000, 0.656141880000000 ] mass: 180.947880 reduced_to: 54displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.1372166700000000, 0.0237296000000000, 0.0743706200000000 ] - [ 0.0295492000000000, 0.0090546000000000, -0.0153653600000000 ] - [ 0.0126566400000000, -0.0192002700000000, 0.0125483200000000 ] - [ 0.0238307900000000, 0.0127768300000000, 0.0130515600000000 ] - [ 0.0005619300000000, -0.0008720700000000, -0.0028861500000000 ] - [ 0.0004577000000000, 0.0009333600000000, -0.0028423900000000 ] - [ -0.0015535900000000, -0.0004323700000000, -0.0043160400000000 ] - [ 0.0005268700000000, 0.0006541600000000, -0.0031848700000000 ] - [ 0.0002696100000000, -0.0009064300000000, -0.0033710300000000 ] - [ -0.0079442800000000, 0.0064425100000000, -0.0100934000000000 ] - [ -0.0029822000000000, -0.0148512500000000, -0.0028946500000000 ] - [ -0.0009203200000000, 0.0001581100000000, -0.0033125300000000 ] - [ -0.0002548900000000, -0.0012201100000000, 0.0002509900000000 ] - [ 0.0015660800000000, 0.0001708100000000, 0.0005530000000000 ] - [ 0.0013325500000000, -0.0032229400000000, -0.0185974500000000 ] - [ -0.0003891500000000, 0.0001617600000000, -0.0046208100000000 ] - [ -0.0002414000000000, 0.0001666900000000, -0.0008628600000000 ] - [ 0.0005657800000000, -0.0007571200000000, -0.0007958600000000 ] - [ 0.0004611800000000, -0.0005335900000000, -0.0005077300000000 ] - [ 0.0000859200000000, -0.0003525300000000, -0.0008732200000000 ] - [ 0.0002309400000000, 0.0001223800000000, -0.0008669800000000 ] - [ 0.0001622200000000, -0.0000162400000000, -0.0004772300000000 ] - [ 0.0009195800000000, -0.0000301000000000, -0.0006423900000000 ] - [ -0.0005340800000000, 0.0011843700000000, -0.0005305000000000 ] - [ 0.0101835800000000, 0.0032235300000000, -0.0059019200000000 ] - [ -0.0019801200000000, 0.0062750600000000, -0.0014923100000000 ] - [ -0.0002818300000000, 0.0005061400000000, -0.0006727000000000 ] - [ 0.0002583200000000, 0.0001314700000000, 0.0018374100000000 ] - [ -0.0000306100000000, -0.0000455600000000, -0.0009680700000000 ] - [ -0.0006067400000000, -0.0002286800000000, -0.0008746400000000 ] - [ -0.0006344400000000, 0.0000861200000000, -0.0006723500000000 ] - [ 0.0034682100000000, -0.0010234900000000, 0.0072307200000000 ] - [ 0.0000048100000000, 0.0000419000000000, -0.0012573200000000 ] - [ 0.0006955000000000, 0.0011442900000000, 0.0005386500000000 ] - [ 0.0003219900000000, -0.0004293600000000, -0.0013901100000000 ] - [ 0.0111215500000000, -0.0142796300000000, -0.0099951100000000 ] - [ 0.0005891400000000, 0.0004871600000000, -0.0052117800000000 ] - [ -0.0002069000000000, -0.0004867700000000, -0.0037022500000000 ] - [ -0.0001326500000000, 0.0001023800000000, 0.0033208400000000 ] - [ 0.0055999400000000, 0.0015742100000000, -0.0089252400000000 ] - [ -0.0022993300000000, 0.0036033000000000, -0.0116094900000000 ] - [ -0.0099947800000000, -0.0051652100000000, -0.0121654800000000 ] - [ -0.0003145500000000, -0.0001416500000000, 0.0033010500000000 ] - [ -0.0002616500000000, -0.0003399300000000, 0.0033989500000000 ] - [ 0.0010723500000000, -0.0002554400000000, 0.0095864700000000 ] - [ 0.0002525500000000, -0.0004565400000000, 0.0046863600000000 ] - [ -0.0006226300000000, 0.0000515700000000, 0.0050576400000000 ] - [ 0.0010683900000000, 0.0004573500000000, 0.0047215600000000 ] - [ 0.0002092900000000, 0.0007833300000000, 0.0041736600000000 ] - [ 0.0003190400000000, 0.0004693200000000, 0.0052305600000000 ] - [ 0.0490365000000000, -0.0128797200000000, -0.0396451000000000 ] - [ 0.0005377600000000, -0.0000079600000000, 0.0066537600000000 ] - [ -0.0015389900000000, -0.0008694400000000, 0.0104525100000000 ] - [ 0.0130258900000000, 0.0045121200000000, 0.0105606600000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.1333179200000000, -0.0235305800000000, -0.0710207400000000 ] - [ -0.0289199800000000, -0.0089729400000000, 0.0151912100000000 ] - [ -0.0123180500000000, 0.0186818400000000, -0.0122770100000000 ] - [ -0.0233689100000000, -0.0122738200000000, -0.0127792200000000 ] - [ -0.0004103000000000, 0.0006180000000000, 0.0028169800000000 ] - [ -0.0003127900000000, -0.0006740800000000, 0.0027746300000000 ] - [ 0.0012434500000000, 0.0004236500000000, 0.0042226400000000 ] - [ -0.0006578700000000, -0.0008821500000000, 0.0031462600000000 ] - [ -0.0004008300000000, 0.0011315400000000, 0.0033294200000000 ] - [ 0.0077069900000000, -0.0061656300000000, 0.0101399800000000 ] - [ 0.0027326300000000, 0.0145272100000000, 0.0028016300000000 ] - [ 0.0011815400000000, -0.0001589200000000, 0.0032708800000000 ] - [ 0.0005810800000000, 0.0004870400000000, -0.0002285300000000 ] - [ -0.0010970800000000, 0.0004881200000000, -0.0005449500000000 ] - [ -0.0022261200000000, 0.0032690100000000, 0.0182879600000000 ] - [ -0.0000851800000000, 0.0005051600000000, 0.0045583200000000 ] - [ -0.0002378000000000, 0.0002659600000000, 0.0005628500000000 ] - [ 0.0000515300000000, 0.0009397000000000, 0.0010661300000000 ] - [ -0.0005904000000000, -0.0000988600000000, 0.0007783500000000 ] - [ -0.0002198100000000, -0.0002833900000000, 0.0005723400000000 ] - [ 0.0003809200000000, 0.0000758200000000, 0.0005668100000000 ] - [ 0.0003138900000000, 0.0004472000000000, 0.0007518100000000 ] - [ -0.0007661900000000, -0.0005955900000000, 0.0009149900000000 ] - [ -0.0000839500000000, -0.0009707500000000, 0.0008055400000000 ] - [ -0.0100259200000000, -0.0038601600000000, 0.0057194100000000 ] - [ 0.0013497800000000, -0.0058855200000000, 0.0011332600000000 ] - [ -0.0002091200000000, -0.0000759900000000, 0.0009482400000000 ] - [ 0.0001958200000000, 0.0002268500000000, -0.0021517300000000 ] - [ 0.0000307600000000, 0.0000439500000000, 0.0008016900000000 ] - [ 0.0005969000000000, 0.0002324500000000, 0.0010048400000000 ] - [ 0.0006213800000000, -0.0000858000000000, 0.0008089800000000 ] - [ -0.0035721000000000, 0.0010258600000000, -0.0073695300000000 ] - [ -0.0000059600000000, -0.0000410800000000, 0.0013177200000000 ] - [ -0.0006868500000000, -0.0011413700000000, -0.0006504100000000 ] - [ -0.0003180900000000, 0.0004253700000000, 0.0012818800000000 ] - [ -0.0111247200000000, 0.0144078600000000, 0.0102821700000000 ] - [ 0.0002225100000000, -0.0004082300000000, 0.0051277700000000 ] - [ -0.0001307600000000, -0.0002553100000000, 0.0036203000000000 ] - [ 0.0001314000000000, -0.0001019900000000, -0.0032622200000000 ] - [ -0.0059638000000000, -0.0011852600000000, 0.0085221400000000 ] - [ 0.0019380000000000, -0.0039526600000000, 0.0108838800000000 ] - [ 0.0105351100000000, 0.0049477800000000, 0.0114205000000000 ] - [ -0.0000601800000000, -0.0001952700000000, -0.0027457100000000 ] - [ 0.0007290000000000, 0.0001846000000000, -0.0028336500000000 ] - [ -0.0011565000000000, 0.0007202400000000, -0.0089104000000000 ] - [ 0.0001180800000000, 0.0001219000000000, -0.0050987400000000 ] - [ 0.0001510800000000, -0.0002048900000000, -0.0054743000000000 ] - [ -0.0015342800000000, -0.0006106100000000, -0.0041799400000000 ] - [ 0.0001660000000000, -0.0010974800000000, -0.0035486100000000 ] - [ -0.0002171000000000, 0.0000187000000000, -0.0056412300000000 ] - [ -0.0457249100000000, 0.0121345200000000, 0.0362965400000000 ] - [ -0.0005266300000000, 0.0000065500000000, -0.0065373400000000 ] - [ 0.0016200100000000, 0.0013472800000000, -0.0097904300000000 ] - [ -0.0129636000000000, -0.0039958500000000, -0.0106833600000000 ]- atom: 1 displacement: [ -0.0050000000049214, 0.0086602540350030, 0.0000000000000000 ] forces: - [ 0.0876404400000000, -0.0658713600000000, -0.0266881200000000 ] - [ -0.0222424100000000, -0.0063664700000000, 0.0120361300000000 ] - [ -0.0151801100000000, 0.0181193700000000, -0.0073706200000000 ] - [ -0.0081698900000000, -0.0068844300000000, -0.0043382900000000 ] - [ -0.0001410400000000, 0.0001983800000000, 0.0010543900000000 ] - [ -0.0001008200000000, -0.0002402000000000, 0.0011222400000000 ] - [ 0.0001790500000000, 0.0001133400000000, 0.0012011700000000 ] - [ -0.0002808000000000, -0.0004154100000000, 0.0011928100000000 ] - [ -0.0002035800000000, 0.0004194400000000, 0.0011112600000000 ] - [ 0.0076150400000000, -0.0045214400000000, -0.0068766700000000 ] - [ -0.0011745600000000, 0.0135868100000000, 0.0057417600000000 ] - [ 0.0005180200000000, -0.0001051600000000, 0.0012544100000000 ] - [ -0.0000506400000000, 0.0006195500000000, -0.0003384300000000 ] - [ -0.0004660900000000, 0.0004496000000000, 0.0001478900000000 ] - [ -0.0015324500000000, 0.0028759500000000, 0.0047275100000000 ] - [ -0.0002746500000000, 0.0001336600000000, 0.0005189500000000 ] - [ -0.0001526900000000, 0.0002479100000000, 0.0001038000000000 ] - [ -0.0000519300000000, 0.0010807800000000, 0.0007350900000000 ] - [ -0.0005851900000000, -0.0004590400000000, 0.0006054700000000 ] - [ -0.0001483500000000, -0.0003236200000000, 0.0001050700000000 ] - [ 0.0003219000000000, 0.0002175900000000, 0.0000926300000000 ] - [ 0.0001507100000000, 0.0003766700000000, 0.0004404900000000 ] - [ -0.0002100300000000, -0.0003702400000000, 0.0004731400000000 ] - [ -0.0001984100000000, -0.0004624000000000, 0.0004583800000000 ] - [ -0.0029592300000000, -0.0022065900000000, 0.0007496000000000 ] - [ -0.0006070900000000, 0.0077903500000000, -0.0077742000000000 ] - [ 0.0003770200000000, 0.0004690900000000, 0.0004672200000000 ] - [ 0.0020538700000000, 0.0053363700000000, 0.0036880000000000 ] - [ 0.0000694000000000, -0.0000224200000000, 0.0002350700000000 ] - [ 0.0006918100000000, -0.0003196500000000, 0.0003441000000000 ] - [ 0.0001077000000000, 0.0000382200000000, 0.0003365600000000 ] - [ -0.0033477400000000, -0.0004839800000000, -0.0049183500000000 ] - [ -0.0000522900000000, -0.0000361900000000, 0.0004902000000000 ] - [ -0.0007379600000000, -0.0005307800000000, -0.0015052800000000 ] - [ -0.0000862300000000, 0.0001466800000000, 0.0005110800000000 ] - [ -0.0143570100000000, 0.0141904400000000, 0.0152622400000000 ] - [ 0.0002409500000000, -0.0004300700000000, 0.0026797800000000 ] - [ -0.0002999700000000, -0.0002391800000000, 0.0016501700000000 ] - [ 0.0000268100000000, -0.0000107600000000, -0.0012286200000000 ] - [ -0.0076086900000000, 0.0054342800000000, 0.0012967200000000 ] - [ 0.0032800700000000, -0.0096224100000000, 0.0076125100000000 ] - [ 0.0050274800000000, -0.0004436100000000, 0.0012647200000000 ] - [ -0.0000632100000000, -0.0003836200000000, -0.0009547200000000 ] - [ 0.0004713300000000, 0.0002001000000000, -0.0010948300000000 ] - [ -0.0002495200000000, 0.0007072900000000, -0.0034864400000000 ] - [ 0.0001580400000000, -0.0000513400000000, -0.0021574600000000 ] - [ -0.0001520900000000, -0.0001115900000000, -0.0017182300000000 ] - [ -0.0007554300000000, -0.0005215000000000, 0.0019400600000000 ] - [ 0.0002786100000000, -0.0014433900000000, -0.0031555700000000 ] - [ -0.0000926800000000, 0.0001552800000000, -0.0025095900000000 ] - [ -0.0218711600000000, 0.0213957400000000, 0.0166712200000000 ] - [ -0.0000942900000000, 0.0000586000000000, -0.0023786500000000 ] - [ 0.0008399100000000, 0.0015841700000000, -0.0061730700000000 ] - [ -0.0055499400000000, 0.0069312000000000, -0.0036546600000000 ]- atom: 1 displacement: [ 0.0050000000049214, -0.0086602540350030, 0.0000000000000000 ] forces: - [ -0.0885438300000000, 0.0651519800000000, 0.0284103700000000 ] - [ 0.0226062500000000, 0.0062905300000000, -0.0121239400000000 ] - [ 0.0156706700000000, -0.0185745900000000, 0.0076213500000000 ] - [ 0.0081836400000000, 0.0071383600000000, 0.0044884000000000 ] - [ 0.0002855900000000, -0.0004508300000000, -0.0011124800000000 ] - [ 0.0002495100000000, 0.0004941200000000, -0.0011810100000000 ] - [ -0.0004822300000000, -0.0001151400000000, -0.0012846800000000 ] - [ 0.0001516400000000, 0.0001814100000000, -0.0012136900000000 ] - [ 0.0000665800000000, -0.0001913600000000, -0.0011343400000000 ] - [ -0.0077282500000000, 0.0046960000000000, 0.0069605100000000 ] - [ 0.0010354500000000, -0.0137697100000000, -0.0058745200000000 ] - [ -0.0002520800000000, 0.0001110500000000, -0.0012759700000000 ] - [ 0.0003771100000000, -0.0013496600000000, 0.0003711800000000 ] - [ 0.0009376000000000, 0.0002002800000000, -0.0001381500000000 ] - [ 0.0006898900000000, -0.0028218000000000, -0.0050611200000000 ] - [ -0.0001938400000000, 0.0005289000000000, -0.0005586200000000 ] - [ -0.0003232000000000, 0.0001802400000000, -0.0004153700000000 ] - [ 0.0006646100000000, -0.0008885000000000, -0.0004441400000000 ] - [ 0.0004547400000000, -0.0001660100000000, -0.0003134300000000 ] - [ 0.0000167300000000, -0.0003037500000000, -0.0004173000000000 ] - [ 0.0002849600000000, -0.0000187400000000, -0.0004037500000000 ] - [ 0.0003224700000000, 0.0000494600000000, -0.0001484500000000 ] - [ 0.0003602100000000, -0.0002475700000000, -0.0001832500000000 ] - [ -0.0004131100000000, 0.0006756500000000, -0.0001666900000000 ] - [ 0.0032095100000000, 0.0016198300000000, -0.0010488100000000 ] - [ -0.0000426800000000, -0.0075375600000000, 0.0075232700000000 ] - [ -0.0008645500000000, -0.0000448900000000, -0.0001701800000000 ] - [ -0.0015628800000000, -0.0049384900000000, -0.0039607200000000 ] - [ -0.0000704300000000, 0.0000223200000000, -0.0003988400000000 ] - [ -0.0006946800000000, 0.0003261100000000, -0.0002061800000000 ] - [ -0.0001185400000000, -0.0000357500000000, -0.0001975500000000 ] - [ 0.0032539200000000, 0.0005184800000000, 0.0047525400000000 ] - [ 0.0000521500000000, 0.0000361200000000, -0.0004275700000000 ] - [ 0.0007425100000000, 0.0005240800000000, 0.0013791400000000 ] - [ 0.0000912700000000, -0.0001507700000000, -0.0006101100000000 ] - [ 0.0141522800000000, -0.0140313300000000, -0.0148469700000000 ] - [ 0.0005668900000000, 0.0005091700000000, -0.0027449400000000 ] - [ -0.0000341700000000, -0.0004950900000000, -0.0017183700000000 ] - [ -0.0000307200000000, 0.0000123200000000, 0.0012751000000000 ] - [ 0.0068700200000000, -0.0047669600000000, -0.0019214500000000 ] - [ -0.0036841700000000, 0.0091842100000000, -0.0083698800000000 ] - [ -0.0044950900000000, 0.0002907300000000, -0.0018816800000000 ] - [ -0.0003145800000000, 0.0000455200000000, 0.0014912700000000 ] - [ 0.0000050300000000, -0.0003650900000000, 0.0016406200000000 ] - [ 0.0001623200000000, -0.0002266800000000, 0.0041397100000000 ] - [ 0.0002213400000000, -0.0002840300000000, 0.0017209100000000 ] - [ -0.0003273600000000, -0.0000492900000000, 0.0012728100000000 ] - [ 0.0002671500000000, 0.0003589000000000, -0.0014150700000000 ] - [ 0.0001073300000000, 0.0011094400000000, 0.0037640900000000 ] - [ 0.0001970700000000, 0.0003404700000000, 0.0020742200000000 ] - [ 0.0230256500000000, -0.0211878400000000, -0.0179141400000000 ] - [ 0.0001048700000000, -0.0000590200000000, 0.0024665400000000 ] - [ -0.0007421500000000, -0.0010862600000000, 0.0067693300000000 ] - [ 0.0055316000000000, -0.0064389600000000, 0.0031620200000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0722300000000000, 0.0102275200000000, -0.2133349800000000 ] - [ -0.0151669600000000, -0.0051046600000000, 0.0154726600000000 ] - [ -0.0085118800000000, 0.0099273600000000, -0.0300775400000000 ] - [ -0.0075256700000000, -0.0099288200000000, -0.0300849700000000 ] - [ -0.0015954100000000, 0.0021698700000000, 0.0093529500000000 ] - [ -0.0010121700000000, -0.0025553700000000, 0.0093520500000000 ] - [ 0.0041496400000000, 0.0010398100000000, 0.0127666000000000 ] - [ -0.0020328000000000, -0.0026544800000000, 0.0102486800000000 ] - [ -0.0011982600000000, 0.0033464100000000, 0.0106990000000000 ] - [ -0.0069345700000000, -0.0153820900000000, 0.0323602800000000 ] - [ -0.0030135100000000, 0.0048313000000000, 0.0091161300000000 ] - [ 0.0034410500000000, -0.0004361500000000, 0.0103763100000000 ] - [ 0.0016922000000000, -0.0004567900000000, 0.0022061300000000 ] - [ -0.0006697600000000, 0.0013867000000000, 0.0028346200000000 ] - [ 0.0012552800000000, 0.0079683400000000, 0.0510361500000000 ] - [ -0.0000550800000000, 0.0006445100000000, 0.0155092400000000 ] - [ -0.0001807400000000, 0.0004639400000000, 0.0021397100000000 ] - [ -0.0000065900000000, 0.0000131500000000, 0.0024101000000000 ] - [ 0.0002460100000000, -0.0002139000000000, 0.0022437700000000 ] - [ -0.0004000300000000, -0.0002595800000000, 0.0021446300000000 ] - [ 0.0004986700000000, -0.0002539000000000, 0.0021507500000000 ] - [ 0.0008567500000000, 0.0006238800000000, 0.0023939400000000 ] - [ -0.0025151100000000, -0.0012210500000000, 0.0026021200000000 ] - [ 0.0003495200000000, -0.0022057700000000, 0.0022761900000000 ] - [ -0.0161332500000000, -0.0055004600000000, -0.0010935700000000 ] - [ 0.0020751700000000, -0.0201255300000000, 0.0036180600000000 ] - [ -0.0012657700000000, -0.0005305500000000, 0.0028390500000000 ] - [ 0.0035706100000000, 0.0072037000000000, 0.0006678100000000 ] - [ -0.0000373300000000, 0.0000671000000000, 0.0027398300000000 ] - [ -0.0001935100000000, 0.0004339400000000, 0.0027688000000000 ] - [ 0.0017138200000000, -0.0003980700000000, 0.0028155000000000 ] - [ 0.0172646700000000, -0.0021735600000000, 0.0067583800000000 ] - [ 0.0000431900000000, -0.0000335100000000, 0.0041958400000000 ] - [ 0.0001886200000000, -0.0007159800000000, 0.0028119900000000 ] - [ -0.0006611100000000, 0.0009175800000000, 0.0040927900000000 ] - [ -0.0136252000000000, 0.0146854700000000, -0.0023272000000000 ] - [ 0.0001824500000000, -0.0001950200000000, 0.0137157300000000 ] - [ -0.0000483500000000, -0.0004580700000000, 0.0128951800000000 ] - [ 0.0002434100000000, -0.0002365000000000, -0.0104787900000000 ] - [ -0.0006057900000000, 0.0000960200000000, 0.0293461200000000 ] - [ 0.0006982300000000, 0.0043467400000000, 0.0251619100000000 ] - [ 0.0025866800000000, 0.0040984300000000, 0.0251686800000000 ] - [ 0.0000131800000000, 0.0001766900000000, -0.0108458500000000 ] - [ 0.0010929400000000, 0.0003634700000000, -0.0113562700000000 ] - [ -0.0021297900000000, 0.0023779200000000, -0.0270676300000000 ] - [ -0.0000832300000000, 0.0009096200000000, -0.0165791400000000 ] - [ 0.0009086400000000, -0.0004873200000000, -0.0173688800000000 ] - [ -0.0026867300000000, -0.0000900600000000, -0.0199709700000000 ] - [ 0.0001825300000000, -0.0010242900000000, -0.0150564200000000 ] - [ -0.0007279100000000, -0.0004766700000000, -0.0168067700000000 ] - [ -0.0083741800000000, 0.0076013500000000, 0.0521996300000000 ] - [ -0.0011569200000000, 0.0000016400000000, -0.0211305200000000 ] - [ 0.0011666000000000, 0.0014750300000000, -0.0159085700000000 ] - [ -0.0181022600000000, -0.0142793300000000, 0.0580008000000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0731604300000000, -0.0100715100000000, 0.2083265500000000 ] - [ 0.0153824000000000, 0.0051571500000000, -0.0155096100000000 ] - [ 0.0084849900000000, -0.0100792200000000, 0.0299468200000000 ] - [ 0.0074666100000000, 0.0100751200000000, 0.0299375100000000 ] - [ 0.0017153300000000, -0.0023995700000000, -0.0093213800000000 ] - [ 0.0011524600000000, 0.0027736000000000, -0.0093222800000000 ] - [ -0.0043867100000000, -0.0010187800000000, -0.0126902900000000 ] - [ 0.0018936100000000, 0.0023973600000000, -0.0101621000000000 ] - [ 0.0010477300000000, -0.0030977300000000, -0.0106133800000000 ] - [ 0.0069024000000000, 0.0159699000000000, -0.0328599300000000 ] - [ 0.0029110000000000, -0.0051616600000000, -0.0091039100000000 ] - [ -0.0031478200000000, 0.0004434600000000, -0.0102886800000000 ] - [ -0.0013494900000000, -0.0002827600000000, -0.0022684400000000 ] - [ 0.0011331900000000, -0.0007200700000000, -0.0028927700000000 ] - [ -0.0020231700000000, -0.0077296900000000, -0.0502397600000000 ] - [ -0.0004199600000000, 0.0000043500000000, -0.0154548200000000 ] - [ -0.0002880700000000, -0.0000392600000000, -0.0024384700000000 ] - [ 0.0006067600000000, 0.0002003900000000, -0.0020822000000000 ] - [ -0.0003832600000000, -0.0004075400000000, -0.0019083200000000 ] - [ 0.0002665600000000, -0.0003625600000000, -0.0024438800000000 ] - [ 0.0001024100000000, 0.0004521600000000, -0.0024489600000000 ] - [ -0.0003763300000000, -0.0001919300000000, -0.0020686500000000 ] - [ 0.0026056000000000, 0.0005871100000000, -0.0022729700000000 ] - [ -0.0009429400000000, 0.0023644500000000, -0.0019528400000000 ] - [ 0.0160136900000000, 0.0047925000000000, 0.0007105800000000 ] - [ -0.0026432300000000, 0.0199547200000000, -0.0039247800000000 ] - [ 0.0008121700000000, 0.0009656500000000, -0.0025223500000000 ] - [ -0.0030776100000000, -0.0067058700000000, -0.0010332600000000 ] - [ 0.0000404700000000, -0.0000677300000000, -0.0028634900000000 ] - [ 0.0002008300000000, -0.0004453700000000, -0.0026037900000000 ] - [ -0.0016836500000000, 0.0003911400000000, -0.0026573100000000 ] - [ -0.0169663600000000, 0.0021454500000000, -0.0067985800000000 ] - [ -0.0000451000000000, 0.0000336000000000, -0.0041066300000000 ] - [ -0.0002010400000000, 0.0007128900000000, -0.0028400200000000 ] - [ 0.0006499900000000, -0.0009040700000000, -0.0041318800000000 ] - [ 0.0134962000000000, -0.0145244700000000, 0.0022618400000000 ] - [ 0.0006196400000000, 0.0002773600000000, -0.0136194200000000 ] - [ -0.0002835000000000, -0.0002760600000000, -0.0128014400000000 ] - [ -0.0002407100000000, 0.0002359500000000, 0.0104171900000000 ] - [ 0.0002081000000000, 0.0003156100000000, -0.0295572100000000 ] - [ -0.0010551100000000, -0.0045597800000000, -0.0253093600000000 ] - [ -0.0020542400000000, -0.0042099200000000, -0.0253115300000000 ] - [ -0.0003848900000000, -0.0004855900000000, 0.0113295200000000 ] - [ -0.0006193700000000, -0.0005270200000000, 0.0118337300000000 ] - [ 0.0020124100000000, -0.0018669900000000, 0.0273110700000000 ] - [ 0.0004599700000000, -0.0012282000000000, 0.0159693700000000 ] - [ -0.0013718800000000, 0.0003229000000000, 0.0167683400000000 ] - [ 0.0022351100000000, -0.0000657900000000, 0.0204500000000000 ] - [ 0.0001925600000000, 0.0006804100000000, 0.0154309700000000 ] - [ 0.0008132400000000, 0.0009613100000000, 0.0161949400000000 ] - [ 0.0111217000000000, -0.0080688400000000, -0.0532673400000000 ] - [ 0.0011413800000000, -0.0000000600000000, 0.0209990600000000 ] - [ -0.0010751500000000, -0.0009866900000000, 0.0162477600000000 ] - [ 0.0164915100000000, 0.0142701800000000, -0.0524432200000000 ]- atom: 13 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0005497500000000, -0.0004873800000000, 0.0015227200000000 ] - [ 0.0000965700000000, 0.0001768300000000, 0.0001019000000000 ] - [ 0.0001008800000000, 0.0020781500000000, -0.0075470900000000 ] - [ 0.0005276000000000, 0.0007715700000000, 0.0013602400000000 ] - [ 0.0001008800000000, 0.0020781500000000, 0.0075470900000000 ] - [ 0.0005276000000000, 0.0007715700000000, -0.0013602400000000 ] - [ -0.0005497500000000, -0.0004873800000000, -0.0015227200000000 ] - [ -0.0004795800000000, -0.0001380000000000, 0.0003769300000000 ] - [ -0.0003929100000000, 0.0002685800000000, 0.0001078000000000 ] - [ -0.0003929100000000, 0.0002685800000000, -0.0001078000000000 ] - [ -0.0004795800000000, -0.0001380000000000, -0.0003769300000000 ] - [ 0.0000965700000000, 0.0001768300000000, -0.0001019000000000 ] - [ -0.0495860600000000, 0.0004079700000000, 0.0000000000000000 ] - [ 0.0044072100000000, 0.0028597700000000, 0.0000000000000000 ] - [ 0.0000730800000000, -0.0003630600000000, 0.0000000000000000 ] - [ -0.0002916700000000, 0.0003264600000000, 0.0000000000000000 ] - [ -0.0002460400000000, 0.0001950000000000, -0.0001647900000000 ] - [ 0.0003084700000000, 0.0001150000000000, 0.0001578000000000 ] - [ -0.0001003400000000, -0.0002958000000000, 0.0001428000000000 ] - [ -0.0001003400000000, -0.0002958000000000, -0.0001428000000000 ] - [ 0.0003084700000000, 0.0001150000000000, -0.0001578000000000 ] - [ 0.0074651100000000, -0.0057605200000000, 0.0083618000000000 ] - [ 0.0029231400000000, 0.0026963200000000, 0.0048115700000000 ] - [ 0.0061372700000000, -0.0007289800000000, -0.0058479200000000 ] - [ 0.0029231400000000, 0.0026963200000000, -0.0048115700000000 ] - [ 0.0061372700000000, -0.0007289800000000, 0.0058479200000000 ] - [ -0.0002460400000000, 0.0001950000000000, 0.0001647900000000 ] - [ 0.0074651100000000, -0.0057605200000000, -0.0083618000000000 ] - [ 0.0000067300000000, 0.0000144400000000, -0.0000756700000000 ] - [ 0.0000067300000000, 0.0000144400000000, 0.0000756700000000 ] - [ -0.0003424500000000, -0.0052608800000000, -0.0050133800000000 ] - [ -0.0003424500000000, -0.0052608800000000, 0.0050133800000000 ] - [ -0.0000272700000000, -0.0000191700000000, -0.0000312600000000 ] - [ -0.0000272700000000, -0.0000191700000000, 0.0000312600000000 ] - [ 0.0001122700000000, 0.0016419400000000, -0.0033074700000000 ] - [ 0.0001122700000000, 0.0016419400000000, 0.0033074700000000 ] - [ 0.0003988100000000, 0.0000325200000000, 0.0000000000000000 ] - [ -0.0001393000000000, -0.0003809900000000, 0.0000000000000000 ] - [ 0.0003504500000000, 0.0008758000000000, 0.0008130800000000 ] - [ 0.0003504500000000, 0.0008758000000000, -0.0008130800000000 ] - [ 0.0143106700000000, 0.0029544000000000, -0.0258635200000000 ] - [ -0.0053340700000000, -0.0020288600000000, -0.0037851500000000 ] - [ 0.0143106700000000, 0.0029544000000000, 0.0258635200000000 ] - [ -0.0053340700000000, -0.0020288600000000, 0.0037851500000000 ] - [ -0.0039141500000000, 0.0037947200000000, 0.0021654700000000 ] - [ 0.0001561000000000, -0.0001159200000000, -0.0003574100000000 ] - [ -0.0001700700000000, -0.0000780800000000, -0.0002345000000000 ] - [ -0.0001700700000000, -0.0000780800000000, 0.0002345000000000 ] - [ 0.0001561000000000, -0.0001159200000000, 0.0003574100000000 ] - [ 0.0000489900000000, 0.0002269100000000, -0.0001991900000000 ] - [ 0.0015813400000000, -0.0023374000000000, -0.0001004000000000 ] - [ 0.0015813400000000, -0.0023374000000000, 0.0001004000000000 ] - [ 0.0000489900000000, 0.0002269100000000, 0.0001991900000000 ] - [ -0.0039141500000000, 0.0037947200000000, -0.0021654700000000 ]- atom: 13 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0002912500000000, 0.0004900300000000, -0.0015221500000000 ] - [ 0.0001751900000000, -0.0001748500000000, -0.0001295300000000 ] - [ 0.0001184800000000, -0.0023447800000000, 0.0076802400000000 ] - [ -0.0003889300000000, -0.0005550100000000, -0.0013696100000000 ] - [ 0.0001184800000000, -0.0023447800000000, -0.0076802400000000 ] - [ -0.0003889300000000, -0.0005550100000000, 0.0013696100000000 ] - [ 0.0002912500000000, 0.0004900300000000, 0.0015221500000000 ] - [ 0.0003493200000000, -0.0001005600000000, -0.0003623100000000 ] - [ 0.0002591900000000, -0.0000384600000000, -0.0000853600000000 ] - [ 0.0002591900000000, -0.0000384600000000, 0.0000853600000000 ] - [ 0.0003493200000000, -0.0001005600000000, 0.0003623100000000 ] - [ 0.0001751900000000, -0.0001748500000000, 0.0001295300000000 ] - [ 0.0508582100000000, -0.0007654600000000, 0.0000000000000000 ] - [ -0.0040178400000000, -0.0022585300000000, 0.0000000000000000 ] - [ -0.0008830100000000, 0.0004419600000000, 0.0000000000000000 ] - [ -0.0001718600000000, 0.0003336000000000, 0.0000000000000000 ] - [ -0.0002283700000000, 0.0002312700000000, -0.0001332500000000 ] - [ 0.0002981300000000, 0.0000855600000000, 0.0001395700000000 ] - [ -0.0000315400000000, -0.0003318000000000, 0.0001555100000000 ] - [ -0.0000315400000000, -0.0003318000000000, -0.0001555100000000 ] - [ 0.0002981300000000, 0.0000855600000000, -0.0001395700000000 ] - [ -0.0069463000000000, 0.0061198900000000, -0.0079443400000000 ] - [ -0.0028026300000000, -0.0032992900000000, -0.0044614200000000 ] - [ -0.0068244200000000, 0.0009428800000000, 0.0062459300000000 ] - [ -0.0028026300000000, -0.0032992900000000, 0.0044614200000000 ] - [ -0.0068244200000000, 0.0009428800000000, -0.0062459300000000 ] - [ -0.0002283700000000, 0.0002312700000000, 0.0001332500000000 ] - [ -0.0069463000000000, 0.0061198900000000, 0.0079443400000000 ] - [ -0.0000033200000000, -0.0000155600000000, -0.0000696900000000 ] - [ -0.0000033200000000, -0.0000155600000000, 0.0000696900000000 ] - [ 0.0003832000000000, 0.0052164200000000, 0.0051537900000000 ] - [ 0.0003832000000000, 0.0052164200000000, -0.0051537900000000 ] - [ 0.0000268500000000, 0.0000183600000000, 0.0001033200000000 ] - [ 0.0000268500000000, 0.0000183600000000, -0.0001033200000000 ] - [ -0.0000929100000000, -0.0016175800000000, 0.0032377100000000 ] - [ -0.0000929100000000, -0.0016175800000000, -0.0032377100000000 ] - [ 0.0004042400000000, 0.0000402000000000, 0.0000000000000000 ] - [ -0.0002007200000000, -0.0003524200000000, 0.0000000000000000 ] - [ -0.0003549500000000, -0.0008918400000000, -0.0008215600000000 ] - [ -0.0003549500000000, -0.0008918400000000, 0.0008215600000000 ] - [ -0.0152042700000000, -0.0033745900000000, 0.0262441500000000 ] - [ 0.0057839400000000, 0.0019128700000000, 0.0033101900000000 ] - [ -0.0152042700000000, -0.0033745900000000, -0.0262441500000000 ] - [ 0.0057839400000000, 0.0019128700000000, -0.0033101900000000 ] - [ 0.0038201000000000, -0.0033488400000000, -0.0016810100000000 ] - [ 0.0002233000000000, -0.0002054400000000, -0.0001444800000000 ] - [ -0.0002955800000000, -0.0000854300000000, -0.0002675700000000 ] - [ -0.0002955800000000, -0.0000854300000000, 0.0002675700000000 ] - [ 0.0002233000000000, -0.0002054400000000, 0.0001444800000000 ] - [ 0.0000406400000000, 0.0002603100000000, -0.0003058100000000 ] - [ -0.0015909000000000, 0.0023867600000000, 0.0000987300000000 ] - [ -0.0015909000000000, 0.0023867600000000, -0.0000987300000000 ] - [ 0.0000406400000000, 0.0002603100000000, 0.0003058100000000 ] - [ 0.0038201000000000, -0.0033488400000000, 0.0016810100000000 ]- atom: 13 displacement: [ -0.0050000000049214, 0.0086602540350030, 0.0000000000000000 ] forces: - [ -0.0006607200000000, 0.0007984700000000, -0.0008453700000000 ] - [ 0.0002532100000000, -0.0000203100000000, 0.0000043600000000 ] - [ -0.0005626700000000, 0.0015171400000000, 0.0017557100000000 ] - [ 0.0003104400000000, 0.0005778100000000, -0.0004777500000000 ] - [ -0.0005626700000000, 0.0015171400000000, -0.0017557100000000 ] - [ 0.0003104400000000, 0.0005778100000000, 0.0004777500000000 ] - [ -0.0006607200000000, 0.0007984700000000, 0.0008453700000000 ] - [ 0.0001597000000000, -0.0001633200000000, -0.0001804900000000 ] - [ -0.0002240300000000, 0.0002293100000000, 0.0002305800000000 ] - [ -0.0002240300000000, 0.0002293100000000, -0.0002305800000000 ] - [ 0.0001597000000000, -0.0001633200000000, 0.0001804900000000 ] - [ 0.0002532100000000, -0.0000203100000000, -0.0000043600000000 ] - [ 0.0258934200000000, -0.0518404000000000, 0.0000000000000000 ] - [ 0.0011167000000000, 0.0013987200000000, 0.0000000000000000 ] - [ -0.0017654000000000, 0.0057591800000000, 0.0000000000000000 ] - [ -0.0002733200000000, 0.0003202900000000, 0.0000000000000000 ] - [ -0.0002097400000000, 0.0002337700000000, -0.0001520100000000 ] - [ 0.0002973800000000, 0.0001118000000000, 0.0001568600000000 ] - [ -0.0000499100000000, -0.0003303100000000, 0.0001636200000000 ] - [ -0.0000499100000000, -0.0003303100000000, -0.0001636200000000 ] - [ 0.0002973800000000, 0.0001118000000000, -0.0001568600000000 ] - [ -0.0078060800000000, 0.0051461300000000, -0.0090196400000000 ] - [ 0.0010348800000000, -0.0004155400000000, 0.0011008000000000 ] - [ -0.0038122400000000, 0.0002531700000000, 0.0032348900000000 ] - [ 0.0010348800000000, -0.0004155400000000, -0.0011008000000000 ] - [ -0.0038122400000000, 0.0002531700000000, -0.0032348900000000 ] - [ -0.0002097400000000, 0.0002337700000000, 0.0001520100000000 ] - [ -0.0078060800000000, 0.0051461300000000, 0.0090196400000000 ] - [ 0.0000065500000000, -0.0000143300000000, -0.0000748700000000 ] - [ 0.0000065500000000, -0.0000143300000000, 0.0000748700000000 ] - [ -0.0047489100000000, 0.0150911100000000, 0.0127844100000000 ] - [ -0.0047489100000000, 0.0150911100000000, -0.0127844100000000 ] - [ -0.0000328400000000, 0.0000158700000000, 0.0000148600000000 ] - [ -0.0000328400000000, 0.0000158700000000, -0.0000148600000000 ] - [ 0.0012266100000000, 0.0016958300000000, -0.0032329300000000 ] - [ 0.0012266100000000, 0.0016958300000000, 0.0032329300000000 ] - [ 0.0004072000000000, 0.0000393000000000, 0.0000000000000000 ] - [ -0.0001713100000000, -0.0003583500000000, 0.0000000000000000 ] - [ -0.0000747200000000, -0.0002478200000000, 0.0001634100000000 ] - [ -0.0000747200000000, -0.0002478200000000, -0.0001634100000000 ] - [ -0.0031585900000000, 0.0070644000000000, -0.0098590300000000 ] - [ 0.0004542200000000, -0.0049156500000000, 0.0008195200000000 ] - [ -0.0031585900000000, 0.0070644000000000, 0.0098590300000000 ] - [ 0.0004542200000000, -0.0049156500000000, -0.0008195200000000 ] - [ 0.0055391900000000, -0.0050954300000000, 0.0010720600000000 ] - [ 0.0001800100000000, -0.0001822900000000, -0.0001797600000000 ] - [ -0.0001875000000000, -0.0000928500000000, -0.0003617700000000 ] - [ -0.0001875000000000, -0.0000928500000000, 0.0003617700000000 ] - [ 0.0001800100000000, -0.0001822900000000, 0.0001797600000000 ] - [ 0.0000281800000000, 0.0002409000000000, -0.0002619200000000 ] - [ -0.0005660500000000, 0.0008427700000000, 0.0005785800000000 ] - [ -0.0005660500000000, 0.0008427700000000, -0.0005785800000000 ] - [ 0.0000281800000000, 0.0002409000000000, 0.0002619200000000 ] - [ 0.0055391900000000, -0.0050954300000000, -0.0010720600000000 ]- atom: 13 displacement: [ 0.0050000000049214, -0.0086602540350030, 0.0000000000000000 ] forces: - [ 0.0003966600000000, -0.0008027300000000, 0.0008264400000000 ] - [ 0.0000199200000000, 0.0000164600000000, -0.0000373600000000 ] - [ 0.0007716000000000, -0.0018232400000000, -0.0015217400000000 ] - [ -0.0001720300000000, -0.0003623100000000, 0.0004461500000000 ] - [ 0.0007716000000000, -0.0018232400000000, 0.0015217400000000 ] - [ -0.0001720300000000, -0.0003623100000000, -0.0004461500000000 ] - [ 0.0003966600000000, -0.0008027300000000, -0.0008264400000000 ] - [ -0.0002888000000000, -0.0000755200000000, 0.0001943500000000 ] - [ 0.0000973200000000, 0.0000008200000000, -0.0002057500000000 ] - [ 0.0000973200000000, 0.0000008200000000, 0.0002057500000000 ] - [ -0.0002888000000000, -0.0000755200000000, -0.0001943500000000 ] - [ 0.0000199200000000, 0.0000164600000000, 0.0000373600000000 ] - [ -0.0253455900000000, 0.0513101700000000, 0.0000000000000000 ] - [ -0.0006622000000000, -0.0007303300000000, 0.0000000000000000 ] - [ 0.0009680800000000, -0.0058045600000000, 0.0000000000000000 ] - [ -0.0001925000000000, 0.0003388900000000, 0.0000000000000000 ] - [ -0.0002647600000000, 0.0001933000000000, -0.0001646800000000 ] - [ 0.0003079800000000, 0.0000885900000000, 0.0001589100000000 ] - [ -0.0000809500000000, -0.0002965200000000, 0.0001534200000000 ] - [ -0.0000809500000000, -0.0002965200000000, -0.0001534200000000 ] - [ 0.0003079800000000, 0.0000885900000000, -0.0001589100000000 ] - [ 0.0083782700000000, -0.0047436100000000, 0.0094712400000000 ] - [ -0.0009476400000000, -0.0002464000000000, -0.0007797700000000 ] - [ 0.0032032400000000, -0.0000558300000000, -0.0028872100000000 ] - [ -0.0009476400000000, -0.0002464000000000, 0.0007797700000000 ] - [ 0.0032032400000000, -0.0000558300000000, 0.0028872100000000 ] - [ -0.0002647600000000, 0.0001933000000000, 0.0001646800000000 ] - [ 0.0083782700000000, -0.0047436100000000, -0.0094712400000000 ] - [ -0.0000056500000000, 0.0000125900000000, -0.0000787000000000 ] - [ -0.0000056500000000, 0.0000125900000000, 0.0000787000000000 ] - [ 0.0046964900000000, -0.0148621700000000, -0.0123613100000000 ] - [ 0.0046964900000000, -0.0148621700000000, 0.0123613100000000 ] - [ 0.0000325700000000, -0.0000146800000000, 0.0000570100000000 ] - [ 0.0000325700000000, -0.0000146800000000, -0.0000570100000000 ] - [ -0.0012307300000000, -0.0016841200000000, 0.0032026800000000 ] - [ -0.0012307300000000, -0.0016841200000000, -0.0032026800000000 ] - [ 0.0003950300000000, 0.0000353100000000, 0.0000000000000000 ] - [ -0.0001671000000000, -0.0003744500000000, 0.0000000000000000 ] - [ 0.0000652700000000, 0.0002188000000000, -0.0001773500000000 ] - [ 0.0000652700000000, 0.0002188000000000, 0.0001773500000000 ] - [ 0.0026080200000000, -0.0075658700000000, 0.0104975800000000 ] - [ -0.0000465400000000, 0.0047358700000000, -0.0012982600000000 ] - [ 0.0026080200000000, -0.0075658700000000, -0.0104975800000000 ] - [ -0.0000465400000000, 0.0047358700000000, 0.0012982600000000 ] - [ -0.0055558000000000, 0.0055969500000000, -0.0006106800000000 ] - [ 0.0002015000000000, -0.0001403400000000, -0.0003286600000000 ] - [ -0.0002812200000000, -0.0000724100000000, -0.0001496500000000 ] - [ -0.0002812200000000, -0.0000724100000000, 0.0001496500000000 ] - [ 0.0002015000000000, -0.0001403400000000, 0.0003286600000000 ] - [ 0.0000606300000000, 0.0002488800000000, -0.0002511300000000 ] - [ 0.0005367900000000, -0.0007540100000000, -0.0005742800000000 ] - [ 0.0005367900000000, -0.0007540100000000, 0.0005742800000000 ] - [ 0.0000606300000000, 0.0002488800000000, 0.0002511300000000 ] - [ -0.0055558000000000, 0.0055969500000000, 0.0006106800000000 ]- atom: 13 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000734300000000, -0.0002761700000000, 0.0022877000000000 ] - [ -0.0035159800000000, 0.0001646600000000, 0.0128392300000000 ] - [ 0.0135366200000000, -0.0135499200000000, 0.0503164800000000 ] - [ 0.0002164900000000, -0.0005655100000000, 0.0029128700000000 ] - [ -0.0135660100000000, 0.0133988000000000, 0.0509568700000000 ] - [ -0.0000697700000000, 0.0008658500000000, 0.0028159400000000 ] - [ -0.0004014700000000, 0.0002681700000000, 0.0021848300000000 ] - [ -0.0041331600000000, -0.0030817700000000, 0.0154987300000000 ] - [ -0.0027865400000000, 0.0045339700000000, 0.0136764000000000 ] - [ 0.0026382600000000, -0.0042721800000000, 0.0136564900000000 ] - [ 0.0039659000000000, 0.0028377100000000, 0.0154637600000000 ] - [ 0.0038029800000000, -0.0001724300000000, 0.0128522500000000 ] - [ -0.0013119100000000, -0.0019208100000000, -0.3733836800000000 ] - [ 0.0002683800000000, 0.0003540800000000, -0.0554038500000000 ] - [ -0.0004210100000000, 0.0000993600000000, -0.0554025200000000 ] - [ -0.0002363300000000, 0.0003318700000000, 0.0181049600000000 ] - [ -0.0000865300000000, 0.0005608900000000, 0.0028777500000000 ] - [ 0.0000783600000000, 0.0004518100000000, 0.0031723200000000 ] - [ 0.0004730300000000, -0.0003736600000000, 0.0032319600000000 ] - [ -0.0006123900000000, -0.0002577000000000, 0.0029402000000000 ] - [ 0.0005373400000000, -0.0002560700000000, 0.0028810300000000 ] - [ 0.0258580600000000, -0.0186280600000000, 0.0051964400000000 ] - [ 0.0221458600000000, 0.0179602600000000, -0.0008014100000000 ] - [ -0.0087440900000000, 0.0004517400000000, 0.0001251900000000 ] - [ -0.0218382000000000, -0.0184626000000000, -0.0008881800000000 ] - [ 0.0080904000000000, -0.0002294100000000, -0.0000830000000000 ] - [ -0.0003929800000000, -0.0001274700000000, 0.0031705800000000 ] - [ -0.0251242800000000, 0.0188893700000000, 0.0050198300000000 ] - [ 0.0000286200000000, 0.0000605600000000, 0.0036529400000000 ] - [ -0.0000264100000000, -0.0000589500000000, 0.0038100200000000 ] - [ -0.0100569500000000, 0.0254582200000000, 0.0029135500000000 ] - [ 0.0100266200000000, -0.0253675800000000, 0.0029417800000000 ] - [ -0.0000678600000000, -0.0000855200000000, 0.0055400500000000 ] - [ 0.0000670300000000, 0.0000833400000000, 0.0054444600000000 ] - [ -0.0064099400000000, -0.0130115200000000, 0.0058180900000000 ] - [ 0.0063395800000000, 0.0128483100000000, 0.0058877700000000 ] - [ 0.0004054300000000, 0.0000408500000000, 0.0179401500000000 ] - [ -0.0001662800000000, -0.0003725900000000, 0.0186446400000000 ] - [ 0.0010900000000000, 0.0045639300000000, -0.0127678700000000 ] - [ -0.0010807300000000, -0.0045188100000000, -0.0127885500000000 ] - [ -0.0220037900000000, -0.0044894400000000, 0.1105733100000000 ] - [ 0.0158519100000000, 0.0025966000000000, 0.0381765000000000 ] - [ 0.0230588500000000, 0.0056366500000000, 0.1219624100000000 ] - [ -0.0154116800000000, -0.0027798200000000, 0.0389972000000000 ] - [ -0.0013925300000000, -0.0013664800000000, 0.0382393200000000 ] - [ -0.0002101000000000, 0.0013580900000000, -0.0228582400000000 ] - [ 0.0011978100000000, -0.0005117500000000, -0.0221093900000000 ] - [ -0.0016720900000000, 0.0003539100000000, -0.0215944300000000 ] - [ 0.0005839800000000, -0.0016956900000000, -0.0223432000000000 ] - [ -0.0009718300000000, -0.0007022900000000, -0.0219315600000000 ] - [ -0.0069199700000000, 0.0130288500000000, -0.0281662600000000 ] - [ 0.0069929800000000, -0.0131602500000000, -0.0281763200000000 ] - [ 0.0010715600000000, 0.0011984300000000, -0.0214190300000000 ] - [ 0.0012313300000000, 0.0018981300000000, 0.0373935100000000 ]- atom: 17 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0001391300000000, 0.0000982900000000, 0.0000709900000000 ] - [ 0.0000612000000000, 0.0001425500000000, 0.0005983000000000 ] - [ 0.0001606900000000, -0.0000452600000000, 0.0002228000000000 ] - [ 0.0001006500000000, 0.0002205500000000, 0.0002277300000000 ] - [ 0.0001347800000000, 0.0006201400000000, -0.0002382200000000 ] - [ 0.0002054600000000, 0.0005597700000000, 0.0000702700000000 ] - [ -0.0001695700000000, 0.0006955400000000, 0.0010306200000000 ] - [ 0.0048283000000000, 0.0064004400000000, -0.0125226000000000 ] - [ 0.0067363500000000, 0.0110248900000000, 0.0183761700000000 ] - [ -0.0006102000000000, 0.0009970400000000, -0.0022825700000000 ] - [ 0.0004059600000000, 0.0003798500000000, 0.0020539200000000 ] - [ 0.0001692100000000, -0.0020577100000000, -0.0032600400000000 ] - [ 0.0001541300000000, -0.0003418400000000, 0.0001604800000000 ] - [ 0.0002594900000000, 0.0003215700000000, 0.0001991200000000 ] - [ -0.0004227100000000, 0.0000184700000000, 0.0003297300000000 ] - [ 0.0042192000000000, 0.0024105100000000, -0.0265025200000000 ] - [ -0.2159682000000000, -0.0830388800000000, 0.0000234400000000 ] - [ 0.0011235400000000, -0.0018387500000000, 0.0000350800000000 ] - [ -0.0004170400000000, 0.0009752300000000, 0.0001506700000000 ] - [ -0.0022115300000000, 0.0104506700000000, -0.0013154600000000 ] - [ 0.0259389900000000, -0.0267536300000000, 0.0000751100000000 ] - [ 0.0002561800000000, 0.0002178900000000, 0.0001923700000000 ] - [ 0.0000723400000000, -0.0002690500000000, 0.0001959600000000 ] - [ -0.0003214500000000, 0.0001158100000000, 0.0001952600000000 ] - [ 0.0000849000000000, -0.0003032600000000, -0.0001151700000000 ] - [ -0.0003092100000000, 0.0001075500000000, -0.0001230300000000 ] - [ -0.0046055900000000, -0.0017626000000000, 0.0005115100000000 ] - [ 0.0002374600000000, 0.0002121700000000, -0.0001177200000000 ] - [ 0.0106800800000000, 0.0559698800000000, 0.0002760600000000 ] - [ -0.0003116800000000, 0.0033179900000000, 0.0007546000000000 ] - [ -0.0000327600000000, 0.0000050700000000, 0.0001111500000000 ] - [ -0.0000097000000000, 0.0000051500000000, -0.0000231800000000 ] - [ 0.0748202000000000, -0.0164940800000000, -0.0021291900000000 ] - [ 0.0013832500000000, -0.0005612700000000, 0.0000075800000000 ] - [ 0.0000526100000000, -0.0000196100000000, -0.0000239900000000 ] - [ 0.0000157500000000, -0.0000024500000000, 0.0001012200000000 ] - [ 0.0022651200000000, -0.0034035600000000, 0.0044298500000000 ] - [ 0.0070063000000000, 0.0048063800000000, 0.0255569300000000 ] - [ -0.0039968700000000, 0.0022150600000000, 0.0021797000000000 ] - [ -0.0003482100000000, 0.0002391500000000, -0.0001583100000000 ] - [ -0.0001881900000000, -0.0001570300000000, -0.0005214700000000 ] - [ 0.0002014600000000, -0.0000795000000000, -0.0005240000000000 ] - [ -0.0002173700000000, -0.0001894800000000, 0.0001256700000000 ] - [ 0.0002266000000000, -0.0000297300000000, -0.0000183700000000 ] - [ -0.0000405200000000, 0.0003441000000000, -0.0001473700000000 ] - [ 0.0441181700000000, 0.0037522700000000, -0.0030510400000000 ] - [ 0.0320149400000000, 0.0147766500000000, -0.0050149400000000 ] - [ 0.0041306000000000, -0.0003607400000000, 0.0153105700000000 ] - [ 0.0021651200000000, -0.0015183700000000, -0.0137433200000000 ] - [ 0.0009759500000000, 0.0295583900000000, 0.0019693200000000 ] - [ 0.0002435200000000, -0.0013441500000000, -0.0004109600000000 ] - [ 0.0047851800000000, -0.0118523600000000, -0.0005155600000000 ] - [ 0.0001208000000000, 0.0012229700000000, -0.0022686600000000 ] - [ -0.0000345300000000, 0.0002413500000000, -0.0005144800000000 ]- atom: 17 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0001326200000000, -0.0000912600000000, -0.0000394800000000 ] - [ 0.0002129900000000, -0.0001351600000000, -0.0006336300000000 ] - [ -0.0000322100000000, -0.0001936900000000, -0.0001912300000000 ] - [ 0.0000422100000000, 0.0000101900000000, -0.0001964700000000 ] - [ -0.0000028700000000, -0.0008595500000000, 0.0002308100000000 ] - [ -0.0000550200000000, -0.0003316800000000, -0.0000744900000000 ] - [ -0.0000945500000000, -0.0006919700000000, -0.0010453000000000 ] - [ -0.0050066900000000, -0.0066693400000000, 0.0124614100000000 ] - [ -0.0068229800000000, -0.0108844000000000, -0.0186905900000000 ] - [ 0.0004792800000000, -0.0007893900000000, 0.0023210100000000 ] - [ -0.0005324000000000, -0.0006183000000000, -0.0020698600000000 ] - [ 0.0001110300000000, 0.0021599100000000, 0.0033863800000000 ] - [ 0.0001731100000000, -0.0003942400000000, -0.0001461000000000 ] - [ 0.0002134200000000, 0.0003321200000000, -0.0001836400000000 ] - [ -0.0003789500000000, 0.0000662300000000, -0.0003157700000000 ] - [ -0.0046795600000000, -0.0017485400000000, 0.0270332700000000 ] - [ 0.2170224100000000, 0.0832489000000000, -0.0004512300000000 ] - [ -0.0005198200000000, 0.0020867100000000, 0.0002769600000000 ] - [ 0.0002631300000000, -0.0016077100000000, 0.0001544500000000 ] - [ 0.0018996900000000, -0.0115142600000000, 0.0009974300000000 ] - [ -0.0258280000000000, 0.0274738000000000, -0.0004214500000000 ] - [ 0.0002202900000000, 0.0002085600000000, 0.0001238900000000 ] - [ 0.0000550900000000, -0.0003535300000000, 0.0001188700000000 ] - [ -0.0002819900000000, 0.0000816400000000, 0.0001211200000000 ] - [ 0.0000436900000000, -0.0003198100000000, -0.0001940600000000 ] - [ -0.0002965300000000, 0.0000896700000000, -0.0001874600000000 ] - [ 0.0041580300000000, 0.0021926800000000, -0.0002123100000000 ] - [ 0.0002391900000000, 0.0002142500000000, -0.0001923200000000 ] - [ -0.0102859500000000, -0.0556925300000000, -0.0003507800000000 ] - [ 0.0003442300000000, -0.0033289800000000, -0.0006115000000000 ] - [ 0.0000341800000000, -0.0000061400000000, 0.0000306100000000 ] - [ 0.0000112900000000, -0.0000046900000000, -0.0001119700000000 ] - [ -0.0742698500000000, 0.0163148600000000, 0.0019505400000000 ] - [ -0.0014058200000000, 0.0005559000000000, -0.0000764500000000 ] - [ -0.0000537600000000, 0.0000214400000000, -0.0000413100000000 ] - [ -0.0000150800000000, 0.0000046100000000, -0.0000227500000000 ] - [ -0.0015089900000000, 0.0035713800000000, -0.0045771900000000 ] - [ -0.0074056100000000, -0.0055600900000000, -0.0254237900000000 ] - [ 0.0040804900000000, -0.0022088800000000, -0.0022027300000000 ] - [ 0.0003508100000000, -0.0002410200000000, 0.0001504400000000 ] - [ -0.0001892200000000, -0.0001656800000000, 0.0000023800000000 ] - [ 0.0002678900000000, -0.0000816000000000, 0.0000050700000000 ] - [ -0.0001589000000000, -0.0001377600000000, 0.0003552100000000 ] - [ 0.0002473200000000, -0.0001325400000000, 0.0004974800000000 ] - [ -0.0000562100000000, 0.0001464700000000, 0.0006322600000000 ] - [ -0.0404820100000000, -0.0010242900000000, 0.0025881100000000 ] - [ -0.0378131000000000, -0.0170984900000000, 0.0046363300000000 ] - [ -0.0046687500000000, 0.0001906100000000, -0.0150235000000000 ] - [ -0.0017692100000000, 0.0011924700000000, 0.0142650000000000 ] - [ -0.0004289400000000, -0.0300235300000000, -0.0024380000000000 ] - [ -0.0002597200000000, 0.0013604800000000, 0.0003872800000000 ] - [ -0.0049269100000000, 0.0119009000000000, 0.0004991100000000 ] - [ -0.0000481000000000, -0.0007620000000000, 0.0029037300000000 ] - [ -0.0000594300000000, 0.0002472700000000, -0.0000038000000000 ]- atom: 17 displacement: [ -0.0050000000049214, 0.0086602540350030, 0.0000000000000000 ] forces: - [ -0.0001714000000000, -0.0000311400000000, 0.0001996300000000 ] - [ 0.0003640300000000, -0.0000155200000000, -0.0006598000000000 ] - [ 0.0001135700000000, -0.0001713700000000, 0.0002045800000000 ] - [ 0.0001220800000000, 0.0001345800000000, 0.0001309700000000 ] - [ 0.0001559500000000, 0.0002349100000000, 0.0002975000000000 ] - [ 0.0004577600000000, -0.0000262800000000, 0.0002316700000000 ] - [ 0.0001387100000000, 0.0000651900000000, 0.0001210400000000 ] - [ 0.0020222100000000, 0.0009437200000000, -0.0035464400000000 ] - [ -0.0003277600000000, -0.0019487100000000, -0.0023078600000000 ] - [ 0.0000353900000000, -0.0000880600000000, 0.0006322200000000 ] - [ 0.0000265000000000, 0.0000342100000000, 0.0004853100000000 ] - [ 0.0001431300000000, 0.0061303700000000, 0.0075838700000000 ] - [ 0.0001521500000000, -0.0003699200000000, 0.0002205800000000 ] - [ 0.0002366200000000, 0.0003336100000000, 0.0002289200000000 ] - [ -0.0003956100000000, 0.0000374500000000, 0.0002218500000000 ] - [ -0.0008164000000000, -0.0006691300000000, 0.0047349400000000 ] - [ 0.0359136000000000, -0.0630900800000000, -0.0009609500000000 ] - [ 0.0004609100000000, 0.0010911900000000, 0.0003397700000000 ] - [ -0.0010382600000000, 0.0000636800000000, 0.0001177200000000 ] - [ -0.0082178100000000, 0.0249902300000000, 0.0009588400000000 ] - [ -0.0175494200000000, 0.0200476800000000, -0.0007302700000000 ] - [ 0.0002238100000000, 0.0002446900000000, 0.0001815600000000 ] - [ 0.0000333600000000, -0.0003286600000000, 0.0001817900000000 ] - [ -0.0002639700000000, 0.0001012200000000, 0.0002005600000000 ] - [ 0.0000691800000000, -0.0003091500000000, -0.0001179700000000 ] - [ -0.0003072800000000, 0.0000902900000000, -0.0001183600000000 ] - [ 0.0002395300000000, -0.0001856600000000, 0.0002514700000000 ] - [ 0.0002374500000000, 0.0002166500000000, -0.0001195200000000 ] - [ 0.0157733100000000, 0.0278401400000000, -0.0023024600000000 ] - [ 0.0006111600000000, 0.0000580500000000, 0.0000051200000000 ] - [ 0.0000101200000000, -0.0000153100000000, 0.0001109200000000 ] - [ 0.0000020800000000, 0.0000020400000000, -0.0000215500000000 ] - [ -0.0287580500000000, 0.0007718900000000, 0.0032243400000000 ] - [ -0.0002877800000000, -0.0002569000000000, -0.0000602800000000 ] - [ -0.0000052800000000, 0.0000097800000000, 0.0000687500000000 ] - [ -0.0000008800000000, -0.0000026700000000, 0.0001055000000000 ] - [ -0.0030815500000000, 0.0054634500000000, -0.0082887500000000 ] - [ 0.0013471200000000, -0.0010061500000000, 0.0034411600000000 ] - [ 0.0013186800000000, 0.0011350400000000, -0.0011680100000000 ] - [ 0.0001035700000000, 0.0000845600000000, -0.0001627500000000 ] - [ -0.0001804000000000, -0.0001415400000000, -0.0005251100000000 ] - [ 0.0002205500000000, -0.0000851000000000, -0.0005006700000000 ] - [ -0.0001097500000000, -0.0001876200000000, -0.0001737600000000 ] - [ 0.0002446100000000, -0.0000850600000000, 0.0000154900000000 ] - [ -0.0000372800000000, 0.0002854900000000, 0.0001035600000000 ] - [ -0.0093946700000000, 0.0105491300000000, 0.0010729800000000 ] - [ -0.0079388400000000, 0.0152573200000000, -0.0010596500000000 ] - [ -0.0007812700000000, 0.0001570100000000, -0.0027835200000000 ] - [ 0.0003493600000000, -0.0007534500000000, -0.0020309300000000 ] - [ 0.0243730000000000, -0.0445918100000000, -0.0011816300000000 ] - [ -0.0004108900000000, 0.0000436100000000, -0.0003511800000000 ] - [ -0.0051289100000000, -0.0014595900000000, -0.0007075500000000 ] - [ -0.0002621300000000, -0.0008346200000000, 0.0047273300000000 ] - [ -0.0000339300000000, 0.0002363200000000, -0.0005209700000000 ]- atom: 17 displacement: [ 0.0050000000049214, -0.0086602540350030, 0.0000000000000000 ] forces: - [ -0.0000928400000000, 0.0000362500000000, -0.0001795000000000 ] - [ -0.0001075600000000, 0.0000204900000000, 0.0006601500000000 ] - [ 0.0000142600000000, -0.0000620400000000, -0.0001861600000000 ] - [ 0.0000142900000000, 0.0000954300000000, -0.0001106500000000 ] - [ -0.0000342300000000, -0.0004739200000000, -0.0003209700000000 ] - [ -0.0003235200000000, 0.0002596200000000, -0.0002545700000000 ] - [ -0.0004104000000000, -0.0000539600000000, -0.0001383200000000 ] - [ -0.0021909100000000, -0.0012162900000000, 0.0036171600000000 ] - [ 0.0002417400000000, 0.0022323300000000, 0.0024131500000000 ] - [ -0.0001734800000000, 0.0003194900000000, -0.0006627900000000 ] - [ -0.0001594300000000, -0.0002717000000000, -0.0005146400000000 ] - [ 0.0000977200000000, -0.0062133700000000, -0.0077849600000000 ] - [ 0.0001811200000000, -0.0003660200000000, -0.0002219100000000 ] - [ 0.0002337800000000, 0.0003247400000000, -0.0002303100000000 ] - [ -0.0004107600000000, 0.0000428200000000, -0.0002218600000000 ] - [ 0.0003805500000000, 0.0013354200000000, -0.0048153400000000 ] - [ -0.0365904400000000, 0.0638992100000000, 0.0006700600000000 ] - [ 0.0001422300000000, -0.0009143500000000, -0.0000413900000000 ] - [ 0.0009273000000000, -0.0007025800000000, 0.0001858400000000 ] - [ 0.0083360800000000, -0.0252314400000000, -0.0012647100000000 ] - [ 0.0176679500000000, -0.0198716100000000, 0.0004206100000000 ] - [ 0.0002523700000000, 0.0001856100000000, 0.0001187400000000 ] - [ 0.0000990100000000, -0.0002949400000000, 0.0001182500000000 ] - [ -0.0003455100000000, 0.0000981100000000, 0.0000995300000000 ] - [ 0.0000625700000000, -0.0003155400000000, -0.0001823300000000 ] - [ -0.0003029500000000, 0.0001081700000000, -0.0001826300000000 ] - [ -0.0007181900000000, 0.0006242100000000, 0.0000431700000000 ] - [ 0.0002374000000000, 0.0002135000000000, -0.0001805400000000 ] - [ -0.0160353800000000, -0.0281062100000000, 0.0022098800000000 ] - [ -0.0006269600000000, -0.0000694100000000, 0.0001305300000000 ] - [ -0.0000103300000000, 0.0000149000000000, 0.0000289700000000 ] - [ -0.0000011900000000, -0.0000017300000000, -0.0001179200000000 ] - [ 0.0290563100000000, -0.0006832500000000, -0.0032023100000000 ] - [ 0.0002903100000000, 0.0002650500000000, -0.0000194900000000 ] - [ 0.0000042600000000, -0.0000076600000000, -0.0001424300000000 ] - [ 0.0000016100000000, 0.0000056200000000, -0.0000281300000000 ] - [ 0.0039372500000000, -0.0054594700000000, 0.0085500800000000 ] - [ -0.0017401400000000, 0.0002271600000000, -0.0035588600000000 ] - [ -0.0013324400000000, -0.0011505600000000, 0.0011612300000000 ] - [ -0.0001053900000000, -0.0000892100000000, 0.0001641400000000 ] - [ -0.0001906400000000, -0.0001876500000000, 0.0000293900000000 ] - [ 0.0002495400000000, -0.0000671000000000, 0.0000024400000000 ] - [ -0.0002618900000000, -0.0001418100000000, 0.0006762000000000 ] - [ 0.0002256200000000, -0.0000687700000000, 0.0004824300000000 ] - [ -0.0000665800000000, 0.0001979500000000, 0.0003924000000000 ] - [ 0.0097918900000000, -0.0107868600000000, -0.0015765100000000 ] - [ 0.0074513300000000, -0.0154150100000000, 0.0005656900000000 ] - [ 0.0003090400000000, -0.0003093700000000, 0.0033348900000000 ] - [ 0.0000104000000000, 0.0004445100000000, 0.0026055700000000 ] - [ -0.0239620400000000, 0.0445779200000000, 0.0007123600000000 ] - [ 0.0004204900000000, -0.0000416400000000, 0.0003522700000000 ] - [ 0.0052458400000000, 0.0014576600000000, 0.0007143200000000 ] - [ 0.0003784700000000, 0.0013397800000000, -0.0043450800000000 ] - [ -0.0000675200000000, 0.0002475100000000, 0.0000248300000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0008596700000000, -0.0001006100000000, 0.0023033200000000 ] - [ -0.0004653700000000, 0.0000251800000000, 0.0022157400000000 ] - [ 0.0005325600000000, -0.0006894400000000, 0.0023156600000000 ] - [ 0.0003449200000000, 0.0008062500000000, 0.0023094500000000 ] - [ -0.0002787300000000, 0.0007448100000000, 0.0022282900000000 ] - [ -0.0003749600000000, -0.0003569600000000, 0.0020598800000000 ] - [ 0.0006634700000000, 0.0001097800000000, 0.0026607300000000 ] - [ -0.0049391200000000, -0.0039794200000000, -0.0008786200000000 ] - [ 0.0074974600000000, 0.0060108500000000, 0.0037622100000000 ] - [ 0.0002305500000000, -0.0004693200000000, 0.0020999600000000 ] - [ 0.0003863600000000, 0.0005045800000000, 0.0024229000000000 ] - [ -0.0018310100000000, 0.0055330800000000, 0.0008518100000000 ] - [ 0.0001594900000000, -0.0003654900000000, 0.0030220400000000 ] - [ 0.0002374000000000, 0.0003282800000000, 0.0030246300000000 ] - [ -0.0004082300000000, 0.0000264600000000, 0.0030852600000000 ] - [ -0.0058441500000000, -0.0018137200000000, -0.0008405700000000 ] - [ -0.0000684600000000, -0.0004957700000000, -0.0471192400000000 ] - [ 0.0003452000000000, 0.0000730000000000, 0.0007190300000000 ] - [ -0.0000029200000000, -0.0001373900000000, 0.0007191500000000 ] - [ 0.0002696000000000, 0.0001270000000000, -0.0049826400000000 ] - [ 0.0014429800000000, 0.0007612600000000, -0.0049725000000000 ] - [ 0.0002727300000000, 0.0001665100000000, 0.0006605800000000 ] - [ 0.0000035800000000, -0.0003206200000000, 0.0006534900000000 ] - [ -0.0002606600000000, 0.0001678700000000, 0.0006788400000000 ] - [ 0.0001439300000000, -0.0003129500000000, 0.0003698900000000 ] - [ -0.0003429700000000, 0.0000393100000000, 0.0003689200000000 ] - [ -0.0005999500000000, -0.0001087000000000, 0.0009233000000000 ] - [ 0.0002010900000000, 0.0002794100000000, 0.0003710200000000 ] - [ -0.0022312400000000, -0.0068349100000000, -0.0053140000000000 ] - [ 0.0000849500000000, 0.0005560400000000, 0.0006363500000000 ] - [ -0.0000108600000000, 0.0000035200000000, 0.0007075900000000 ] - [ -0.0000009100000000, -0.0000004400000000, 0.0005455600000000 ] - [ -0.0123587600000000, 0.0025136600000000, -0.0063037700000000 ] - [ 0.0000037500000000, -0.0000767900000000, 0.0008817600000000 ] - [ -0.0000177400000000, -0.0000007500000000, 0.0007301900000000 ] - [ 0.0000035200000000, -0.0000006800000000, 0.0009713200000000 ] - [ 0.0034889700000000, -0.0052168800000000, 0.0000301000000000 ] - [ 0.0080426400000000, 0.0056415800000000, 0.0051377900000000 ] - [ 0.0013107700000000, -0.0002744700000000, -0.0016875400000000 ] - [ -0.0000415400000000, 0.0000384000000000, -0.0023642400000000 ] - [ -0.0001274700000000, 0.0000728700000000, -0.0039462000000000 ] - [ -0.0000021200000000, -0.0001479800000000, -0.0039494700000000 ] - [ -0.0002337600000000, -0.0004503100000000, -0.0034595400000000 ] - [ 0.0005264200000000, -0.0000093400000000, -0.0034521400000000 ] - [ -0.0002529200000000, 0.0005068200000000, -0.0034442500000000 ] - [ 0.0021700600000000, 0.0014830500000000, 0.0226278600000000 ] - [ 0.0011358000000000, -0.0024780400000000, 0.0250398200000000 ] - [ -0.0000008500000000, 0.0000623000000000, -0.0032663600000000 ] - [ 0.0003757100000000, -0.0010083600000000, -0.0056888100000000 ] - [ 0.0007514900000000, 0.0002293300000000, 0.0210363900000000 ] - [ -0.0000253300000000, -0.0001243900000000, -0.0046727200000000 ] - [ 0.0008266300000000, -0.0017578900000000, -0.0050090500000000 ] - [ 0.0000007500000000, 0.0006471200000000, -0.0028635800000000 ] - [ 0.0001269100000000, 0.0000732900000000, -0.0039556000000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0005808400000000, 0.0001066800000000, -0.0022796600000000 ] - [ 0.0007496600000000, -0.0000219300000000, -0.0022413700000000 ] - [ -0.0003968500000000, 0.0004457200000000, -0.0022905500000000 ] - [ -0.0001985200000000, -0.0005640400000000, -0.0022847900000000 ] - [ 0.0004112000000000, -0.0009935200000000, -0.0022550900000000 ] - [ 0.0005241900000000, 0.0005947100000000, -0.0020841700000000 ] - [ -0.0009434700000000, -0.0001041900000000, -0.0026920700000000 ] - [ 0.0048737700000000, 0.0037867900000000, 0.0009196300000000 ] - [ -0.0077800600000000, -0.0058542200000000, -0.0037870700000000 ] - [ -0.0003727100000000, 0.0007100900000000, -0.0021245900000000 ] - [ -0.0005236500000000, -0.0007531400000000, -0.0024484200000000 ] - [ 0.0021481200000000, -0.0056202800000000, -0.0008555100000000 ] - [ 0.0001720300000000, -0.0003720900000000, -0.0030245700000000 ] - [ 0.0002369900000000, 0.0003284600000000, -0.0030291300000000 ] - [ -0.0003965700000000, 0.0000558600000000, -0.0030881900000000 ] - [ 0.0052981600000000, 0.0024427000000000, 0.0008438100000000 ] - [ -0.0005358100000000, 0.0011069900000000, 0.0469105600000000 ] - [ 0.0002638700000000, 0.0001232700000000, -0.0004233000000000 ] - [ -0.0001310900000000, -0.0004907600000000, -0.0004233300000000 ] - [ -0.0003729400000000, -0.0008173100000000, 0.0046794300000000 ] - [ -0.0007925800000000, -0.0006171100000000, 0.0046895400000000 ] - [ 0.0002033800000000, 0.0002645600000000, -0.0003645400000000 ] - [ 0.0001298700000000, -0.0003040700000000, -0.0003571100000000 ] - [ -0.0003484000000000, 0.0000295100000000, -0.0003825200000000 ] - [ -0.0000112200000000, -0.0003131700000000, -0.0006664900000000 ] - [ -0.0002666600000000, 0.0001570100000000, -0.0006662400000000 ] - [ 0.0001236900000000, 0.0005355400000000, -0.0006421400000000 ] - [ 0.0002752600000000, 0.0001513600000000, -0.0006679700000000 ] - [ 0.0022650400000000, 0.0068709400000000, 0.0051156800000000 ] - [ -0.0000814300000000, -0.0005522800000000, -0.0004942000000000 ] - [ 0.0000120500000000, -0.0000059800000000, -0.0005620600000000 ] - [ 0.0000035700000000, -0.0000003200000000, -0.0006927800000000 ] - [ 0.0123173800000000, -0.0025188000000000, 0.0065101000000000 ] - [ -0.0000088900000000, 0.0000743500000000, -0.0009704600000000 ] - [ 0.0000187500000000, 0.0000018500000000, -0.0008200600000000 ] - [ -0.0000025600000000, 0.0000029500000000, -0.0008818900000000 ] - [ -0.0026370800000000, 0.0052297000000000, -0.0000176500000000 ] - [ -0.0082486600000000, -0.0063004800000000, -0.0050838800000000 ] - [ -0.0013359900000000, 0.0002811900000000, 0.0016652900000000 ] - [ 0.0000377300000000, -0.0000363400000000, 0.0023724000000000 ] - [ -0.0002464000000000, -0.0004023100000000, 0.0034382100000000 ] - [ 0.0004749600000000, -0.0000090600000000, 0.0034408400000000 ] - [ -0.0001400000000000, 0.0001215700000000, 0.0039751800000000 ] - [ -0.0000532900000000, -0.0001481600000000, 0.0039694900000000 ] - [ 0.0001517800000000, -0.0000209200000000, 0.0039620100000000 ] - [ -0.0023438100000000, -0.0021387500000000, -0.0232245700000000 ] - [ -0.0010198400000000, 0.0026402900000000, -0.0256016500000000 ] - [ -0.0004814900000000, -0.0002235000000000, 0.0037802700000000 ] - [ 0.0000032100000000, 0.0006798700000000, 0.0062036300000000 ] - [ -0.0006676400000000, 0.0002913900000000, -0.0215596500000000 ] - [ 0.0000242200000000, 0.0001226700000000, 0.0046755900000000 ] - [ -0.0008289300000000, 0.0017679900000000, 0.0050026500000000 ] - [ 0.0000935400000000, -0.0001556800000000, 0.0033844800000000 ] - [ -0.0002267500000000, 0.0004144100000000, 0.0034489300000000 ]- atom: 29 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0001655700000000, 0.0000651000000000, -0.0000236600000000 ] - [ -0.0005020800000000, 0.0002353300000000, 0.0017107200000000 ] - [ 0.0000272900000000, -0.0000782400000000, -0.0000245300000000 ] - [ 0.0000120900000000, 0.0001760400000000, 0.0000941600000000 ] - [ -0.0003747400000000, 0.0002122400000000, 0.0002761500000000 ] - [ -0.0005637100000000, 0.0003639500000000, -0.0004942700000000 ] - [ -0.0007407100000000, 0.0004583300000000, 0.0001906700000000 ] - [ -0.0012620500000000, 0.0016419300000000, 0.0067879400000000 ] - [ 0.0011912300000000, -0.0022603000000000, 0.0104879600000000 ] - [ -0.0000944900000000, 0.0005536000000000, -0.0012077900000000 ] - [ -0.0002194400000000, -0.0003069000000000, -0.0005284900000000 ] - [ 0.0036264700000000, 0.0018020200000000, -0.0172919700000000 ] - [ 0.0001746900000000, -0.0003574000000000, 0.0000329500000000 ] - [ 0.0002392400000000, 0.0003169500000000, -0.0000619300000000 ] - [ -0.0004176600000000, 0.0000329500000000, 0.0000423300000000 ] - [ 0.0056947700000000, -0.0085046700000000, -0.0169886900000000 ] - [ 0.0103335900000000, 0.0249027300000000, -0.0024175300000000 ] - [ 0.0000438000000000, -0.0032879700000000, -0.0002950500000000 ] - [ 0.0030468100000000, -0.0016879000000000, 0.0006717900000000 ] - [ 0.0853451000000000, -0.0128975400000000, 0.0068327900000000 ] - [ 0.0165715600000000, -0.0593978800000000, -0.0049920800000000 ] - [ 0.0002045200000000, 0.0002222100000000, 0.0001346400000000 ] - [ 0.0000456300000000, -0.0003145300000000, 0.0001472000000000 ] - [ -0.0003237800000000, 0.0001131900000000, 0.0001560000000000 ] - [ 0.0000668100000000, -0.0003150500000000, -0.0001448900000000 ] - [ -0.0003049800000000, 0.0001096200000000, -0.0001463300000000 ] - [ -0.0005594000000000, 0.0007498900000000, 0.0000561300000000 ] - [ 0.0002263900000000, 0.0002189000000000, -0.0001416900000000 ] - [ -0.2616016100000000, -0.0007719600000000, 0.0007088000000000 ] - [ -0.0031070900000000, -0.0000107000000000, 0.0000739200000000 ] - [ -0.0000056200000000, -0.0000037200000000, 0.0000734000000000 ] - [ -0.0000041800000000, -0.0000043500000000, -0.0000712400000000 ] - [ 0.0026972200000000, 0.0063488000000000, 0.0000114400000000 ] - [ 0.0009462200000000, 0.0011853000000000, -0.0000351000000000 ] - [ 0.0000140700000000, 0.0000431600000000, -0.0000352000000000 ] - [ 0.0000067800000000, 0.0000068400000000, 0.0000380000000000 ] - [ 0.0158530300000000, 0.0039108100000000, 0.0274100300000000 ] - [ -0.0004920600000000, 0.0053681800000000, -0.0101524600000000 ] - [ -0.0025869200000000, -0.0019940900000000, 0.0000058900000000 ] - [ -0.0002334000000000, -0.0001464500000000, -0.0000004600000000 ] - [ -0.0001872200000000, -0.0001691400000000, -0.0002496000000000 ] - [ 0.0002281800000000, -0.0000712100000000, -0.0002606400000000 ] - [ -0.0002064200000000, -0.0001746200000000, 0.0002028100000000 ] - [ 0.0002027100000000, -0.0000614800000000, 0.0003277900000000 ] - [ -0.0000617300000000, 0.0002529800000000, 0.0002059900000000 ] - [ 0.0117332500000000, 0.0225647700000000, 0.0036663200000000 ] - [ 0.0403274000000000, -0.0136487600000000, 0.0082906500000000 ] - [ 0.0008601300000000, -0.0002215800000000, 0.0091813300000000 ] - [ -0.0010451800000000, 0.0016660600000000, 0.0059611100000000 ] - [ 0.0629061800000000, 0.0302050300000000, -0.0135092000000000 ] - [ 0.0009182400000000, -0.0002250200000000, -0.0000074200000000 ] - [ 0.0098450800000000, -0.0001656900000000, -0.0000355100000000 ] - [ 0.0017207100000000, 0.0031075900000000, -0.0144069400000000 ] - [ -0.0000491200000000, 0.0002426600000000, -0.0002562700000000 ]- atom: 29 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0001183500000000, -0.0000607000000000, 0.0000514800000000 ] - [ 0.0007679000000000, -0.0002241800000000, -0.0016848000000000 ] - [ 0.0001113500000000, -0.0001691300000000, 0.0000531100000000 ] - [ 0.0001333700000000, 0.0000706300000000, -0.0000626900000000 ] - [ 0.0004994400000000, -0.0004556600000000, -0.0002890300000000 ] - [ 0.0006995200000000, -0.0001143600000000, 0.0004650800000000 ] - [ 0.0004512100000000, -0.0004471400000000, -0.0002036200000000 ] - [ 0.0011570800000000, -0.0017855100000000, -0.0065855400000000 ] - [ -0.0012498900000000, 0.0024624200000000, -0.0103680400000000 ] - [ -0.0000503600000000, -0.0003057000000000, 0.0011750700000000 ] - [ 0.0000773200000000, 0.0000566800000000, 0.0004876300000000 ] - [ -0.0034010000000000, -0.0017558400000000, 0.0169365100000000 ] - [ 0.0001630700000000, -0.0003786200000000, -0.0000242400000000 ] - [ 0.0002316800000000, 0.0003438400000000, 0.0000689300000000 ] - [ -0.0003902300000000, 0.0000449500000000, -0.0000319900000000 ] - [ -0.0060882500000000, 0.0091920600000000, 0.0169897100000000 ] - [ -0.0106315400000000, -0.0239333600000000, 0.0020813700000000 ] - [ 0.0005531900000000, 0.0034434400000000, 0.0005785000000000 ] - [ -0.0031131900000000, 0.0010258800000000, -0.0003726500000000 ] - [ -0.0862168000000000, 0.0118317900000000, -0.0072852800000000 ] - [ -0.0159722900000000, 0.0589581600000000, 0.0046343000000000 ] - [ 0.0002700400000000, 0.0002083600000000, 0.0001540300000000 ] - [ 0.0000873600000000, -0.0003106400000000, 0.0001411600000000 ] - [ -0.0002847900000000, 0.0000850800000000, 0.0001333000000000 ] - [ 0.0000653900000000, -0.0003124900000000, -0.0001403600000000 ] - [ -0.0003051500000000, 0.0000860000000000, -0.0001400800000000 ] - [ 0.0000968200000000, -0.0003009800000000, 0.0002208000000000 ] - [ 0.0002484700000000, 0.0002133900000000, -0.0001437500000000 ] - [ 0.2565397500000000, -0.0007732100000000, 0.0006895800000000 ] - [ 0.0030581400000000, -0.0000101300000000, 0.0000793000000000 ] - [ 0.0000062300000000, 0.0000017900000000, 0.0000783400000000 ] - [ 0.0000073200000000, 0.0000030200000000, -0.0000758700000000 ] - [ -0.0024764400000000, -0.0061081900000000, 0.0000240900000000 ] - [ -0.0009318600000000, -0.0011570200000000, -0.0000437200000000 ] - [ -0.0000142900000000, -0.0000412000000000, -0.0000469600000000 ] - [ -0.0000065300000000, -0.0000039800000000, 0.0000477000000000 ] - [ -0.0148050100000000, -0.0037267100000000, -0.0266545400000000 ] - [ 0.0002366400000000, -0.0059617300000000, 0.0099309000000000 ] - [ 0.0025499400000000, 0.0019337700000000, 0.0000028700000000 ] - [ 0.0002281900000000, 0.0001376300000000, -0.0000024800000000 ] - [ -0.0001828100000000, -0.0001622400000000, -0.0002686400000000 ] - [ 0.0002427900000000, -0.0000819500000000, -0.0002578400000000 ] - [ -0.0001645800000000, -0.0001594000000000, 0.0002953200000000 ] - [ 0.0002720300000000, -0.0000933100000000, 0.0001750700000000 ] - [ -0.0000442600000000, 0.0002327000000000, 0.0002937700000000 ] - [ -0.0119424700000000, -0.0244227800000000, -0.0042722500000000 ] - [ -0.0418198000000000, 0.0158889700000000, -0.0092521300000000 ] - [ -0.0013532500000000, 0.0000712300000000, -0.0085831600000000 ] - [ 0.0013809200000000, -0.0019659200000000, -0.0052728700000000 ] - [ -0.0563904600000000, -0.0291655600000000, 0.0119633000000000 ] - [ -0.0008968000000000, 0.0002275700000000, -0.0000052400000000 ] - [ -0.0096575400000000, 0.0002011200000000, -0.0000336400000000 ] - [ -0.0015758900000000, -0.0025736200000000, 0.0146134500000000 ] - [ -0.0000513400000000, 0.0002408000000000, -0.0002632500000000 ]- atom: 29 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0010091400000000, -0.0001355700000000, 0.0028162500000000 ] - [ -0.0006134800000000, 0.0001306000000000, 0.0027285600000000 ] - [ 0.0006219800000000, -0.0008061500000000, 0.0028162500000000 ] - [ 0.0003871600000000, 0.0009417200000000, 0.0028162500000000 ] - [ -0.0006108500000000, 0.0005917300000000, 0.0026763100000000 ] - [ -0.0002070300000000, -0.0008248800000000, 0.0026763100000000 ] - [ 0.0008178800000000, 0.0002331500000000, 0.0026763100000000 ] - [ 0.0023762000000000, 0.0067920900000000, 0.0067011600000000 ] - [ 0.0046940200000000, -0.0054539000000000, 0.0067011600000000 ] - [ 0.0001936400000000, -0.0005965900000000, 0.0027285600000000 ] - [ 0.0004198400000000, 0.0004659900000000, 0.0027285600000000 ] - [ -0.0070702200000000, -0.0013381900000000, 0.0067011600000000 ] - [ 0.0001609700000000, -0.0003666800000000, 0.0037345000000000 ] - [ 0.0002370700000000, 0.0003227500000000, 0.0037345000000000 ] - [ -0.0003980400000000, 0.0000439300000000, 0.0037345000000000 ] - [ -0.0077862600000000, 0.0105859000000000, 0.0029459400000000 ] - [ 0.0000867400000000, -0.0022473300000000, -0.0053398500000000 ] - [ 0.0003611600000000, 0.0008575100000000, 0.0007051500000000 ] - [ 0.0005620500000000, -0.0007415300000000, 0.0007051500000000 ] - [ 0.0019028700000000, 0.0011987900000000, -0.0053398500000000 ] - [ -0.0019896200000000, 0.0010485400000000, -0.0053398500000000 ] - [ 0.0002754500000000, 0.0001369900000000, 0.0007790300000000 ] - [ -0.0000190900000000, -0.0003070400000000, 0.0007790300000000 ] - [ -0.0002563600000000, 0.0001700500000000, 0.0007790300000000 ] - [ 0.0001535300000000, -0.0003111300000000, 0.0004787200000000 ] - [ -0.0003462200000000, 0.0000226000000000, 0.0004787200000000 ] - [ -0.0009232100000000, -0.0001159800000000, 0.0007051500000000 ] - [ 0.0001926800000000, 0.0002885300000000, 0.0004787200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0627939600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001606600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008482000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007094500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0014636800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0013194600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010228500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011886700000000 ] - [ 0.0130607900000000, 0.0014501500000000, 0.0029459400000000 ] - [ -0.0052745300000000, -0.0120360500000000, 0.0029459400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010189500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0028961200000000 ] - [ -0.0001192500000000, 0.0001304400000000, -0.0047685600000000 ] - [ -0.0000533400000000, -0.0001684900000000, -0.0047685600000000 ] - [ -0.0002555200000000, -0.0004938200000000, -0.0042961400000000 ] - [ 0.0005554200000000, 0.0000256300000000, -0.0042961400000000 ] - [ -0.0002999000000000, 0.0004681900000000, -0.0042961400000000 ] - [ 0.0069063100000000, 0.0181301300000000, 0.0203368900000000 ] - [ 0.0122479900000000, -0.0150461100000000, 0.0203368900000000 ] - [ -0.0004170700000000, -0.0009738400000000, -0.0050088100000000 ] - [ 0.0010519000000000, 0.0001257300000000, -0.0050088100000000 ] - [ -0.0191543100000000, -0.0030840200000000, 0.0203368900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0057063600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0048376800000000 ] - [ -0.0006348300000000, 0.0008481100000000, -0.0050088100000000 ] - [ 0.0001725900000000, 0.0000380600000000, -0.0047685600000000 ]- atom: 29 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0007360600000000, 0.0001407300000000, -0.0027909700000000 ] - [ 0.0008905600000000, -0.0001225000000000, -0.0027439400000000 ] - [ -0.0004899100000000, 0.0005670800000000, -0.0027909700000000 ] - [ -0.0002461500000000, -0.0007078100000000, -0.0027909700000000 ] - [ 0.0007437900000000, -0.0008294800000000, -0.0026936700000000 ] - [ 0.0003464600000000, 0.0010588800000000, -0.0026936700000000 ] - [ -0.0010902400000000, -0.0002294000000000, -0.0026936700000000 ] - [ -0.0025822500000000, -0.0072389800000000, -0.0068585400000000 ] - [ -0.0049780200000000, 0.0058557800000000, -0.0068585400000000 ] - [ -0.0003391900000000, 0.0008324900000000, -0.0027439400000000 ] - [ -0.0005513700000000, -0.0007099900000000, -0.0027439400000000 ] - [ 0.0075602700000000, 0.0013832000000000, -0.0068585400000000 ] - [ 0.0001696700000000, -0.0003691700000000, -0.0037298400000000 ] - [ 0.0002348800000000, 0.0003315300000000, -0.0037298400000000 ] - [ -0.0004045500000000, 0.0000376500000000, -0.0037298400000000 ] - [ 0.0071879600000000, -0.0097981100000000, -0.0029125700000000 ] - [ -0.0005450700000000, 0.0026101100000000, 0.0050815600000000 ] - [ 0.0002474600000000, -0.0006520800000000, -0.0004171700000000 ] - [ -0.0006884500000000, 0.0001117300000000, -0.0004171700000000 ] - [ -0.0019878900000000, -0.0017771000000000, 0.0050815600000000 ] - [ 0.0025329600000000, -0.0008330100000000, 0.0050815600000000 ] - [ 0.0001984500000000, 0.0002887700000000, -0.0004852800000000 ] - [ 0.0001508600000000, -0.0003162500000000, -0.0004852800000000 ] - [ -0.0003493100000000, 0.0000274800000000, -0.0004852800000000 ] - [ -0.0000210700000000, -0.0003149800000000, -0.0007684800000000 ] - [ -0.0002622400000000, 0.0001757300000000, -0.0007684800000000 ] - [ 0.0004409900000000, 0.0005403500000000, -0.0004171700000000 ] - [ 0.0002833100000000, 0.0001392400000000, -0.0007684800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0620239500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000253400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007089300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008416400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0016001700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0014091500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011189100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010874500000000 ] - [ -0.0120794000000000, -0.0013259000000000, -0.0029125700000000 ] - [ 0.0048914300000000, 0.0111240200000000, -0.0029125700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009916100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0028808400000000 ] - [ -0.0002549500000000, -0.0004587000000000, 0.0042569700000000 ] - [ 0.0005247200000000, 0.0000085600000000, 0.0042569700000000 ] - [ -0.0001193000000000, 0.0001652200000000, 0.0047988400000000 ] - [ -0.0000834300000000, -0.0001859300000000, 0.0047988400000000 ] - [ 0.0002027300000000, 0.0000207100000000, 0.0047988400000000 ] - [ -0.0062728000000000, -0.0179032600000000, -0.0205338200000000 ] - [ -0.0123682700000000, 0.0143840400000000, -0.0205338200000000 ] - [ -0.0000543100000000, 0.0007982100000000, 0.0055181600000000 ] - [ -0.0006641200000000, -0.0004461300000000, 0.0055181600000000 ] - [ 0.0186410800000000, 0.0035192200000000, -0.0205338200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0057084400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0048226400000000 ] - [ 0.0007184200000000, -0.0003520700000000, 0.0055181600000000 ] - [ -0.0002697700000000, 0.0004501400000000, 0.0042569700000000 ]- atom: 33 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0001327000000000, -0.0000548600000000, 0.0000617700000000 ] - [ 0.0004508400000000, -0.0000803700000000, -0.0006630000000000 ] - [ 0.0000451600000000, -0.0001747900000000, 0.0000259700000000 ] - [ 0.0000656700000000, 0.0000806000000000, -0.0000320700000000 ] - [ 0.0005720500000000, -0.0013919500000000, -0.0005346100000000 ] - [ -0.0000053800000000, -0.0005832600000000, 0.0007116500000000 ] - [ 0.0005497600000000, -0.0004495200000000, -0.0002059900000000 ] - [ -0.0018014900000000, -0.0071107800000000, 0.0059272400000000 ] - [ 0.0194184100000000, -0.0095885900000000, -0.0196800700000000 ] - [ 0.0001050600000000, -0.0004073200000000, 0.0011272000000000 ] - [ -0.0001897200000000, -0.0002886600000000, -0.0004715400000000 ] - [ 0.0112873700000000, 0.0099984200000000, 0.0135054300000000 ] - [ 0.0001368100000000, -0.0004228500000000, -0.0000580100000000 ] - [ 0.0002039800000000, 0.0003425500000000, 0.0001178900000000 ] - [ -0.0003717000000000, 0.0000278800000000, -0.0000278200000000 ] - [ 0.0033005600000000, -0.0000341200000000, 0.0145691700000000 ] - [ 0.0739442900000000, 0.0100512900000000, -0.0124062000000000 ] - [ 0.0002188700000000, 0.0015238200000000, 0.0002252900000000 ] - [ -0.0002248300000000, -0.0006542300000000, 0.0000928800000000 ] - [ 0.0092360800000000, -0.0218217400000000, 0.0038727800000000 ] - [ 0.0153904300000000, 0.0511056000000000, 0.0082251100000000 ] - [ 0.0002898200000000, 0.0001871500000000, 0.0001376700000000 ] - [ 0.0000795000000000, -0.0003080500000000, 0.0001654700000000 ] - [ -0.0002931200000000, 0.0000532300000000, 0.0001648200000000 ] - [ 0.0000645400000000, -0.0003060800000000, -0.0001522800000000 ] - [ -0.0003072000000000, 0.0000823900000000, -0.0001498500000000 ] - [ 0.0011727300000000, 0.0006915000000000, 0.0001521300000000 ] - [ 0.0002520600000000, 0.0002052300000000, -0.0001555500000000 ] - [ 0.0026839100000000, -0.0063379100000000, -0.0000722900000000 ] - [ 0.0009482800000000, -0.0011839800000000, 0.0000673300000000 ] - [ 0.0000147700000000, 0.0000410500000000, 0.0000669000000000 ] - [ 0.0000070300000000, 0.0000052300000000, -0.0000620600000000 ] - [ -0.2241211200000000, 0.0005772800000000, -0.0011084800000000 ] - [ -0.0008735700000000, 0.0000000200000000, -0.0000393800000000 ] - [ -0.0000832400000000, -0.0001180100000000, -0.0000219100000000 ] - [ -0.0000144100000000, -0.0000062100000000, 0.0000445300000000 ] - [ 0.0012708200000000, 0.0021206800000000, -0.0080395400000000 ] - [ -0.0000497800000000, -0.0018724900000000, -0.0064296600000000 ] - [ 0.0086851100000000, -0.0006666400000000, -0.0000802200000000 ] - [ 0.0001672900000000, -0.0000216000000000, -0.0000086700000000 ] - [ -0.0001823900000000, -0.0001426700000000, -0.0002375100000000 ] - [ 0.0002385800000000, -0.0000823300000000, -0.0002783000000000 ] - [ -0.0001232400000000, -0.0001099700000000, 0.0004471900000000 ] - [ 0.0002829000000000, -0.0001147300000000, 0.0000122000000000 ] - [ -0.0000640400000000, 0.0002614800000000, 0.0002547700000000 ] - [ 0.0128753900000000, -0.0141560300000000, -0.0062337800000000 ] - [ 0.0428515800000000, -0.0224642900000000, 0.0189264700000000 ] - [ -0.0016635000000000, 0.0001644300000000, -0.0069511400000000 ] - [ -0.0000029900000000, 0.0001364900000000, 0.0035072600000000 ] - [ 0.0330300800000000, 0.0050227400000000, -0.0121987300000000 ] - [ -0.0003079300000000, 0.0004648000000000, -0.0000171200000000 ] - [ -0.0082583100000000, 0.0081016200000000, 0.0000300900000000 ] - [ -0.0007084500000000, -0.0005491100000000, 0.0041454600000000 ] - [ -0.0000606000000000, 0.0002576100000000, -0.0002688800000000 ]- atom: 33 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0001430100000000, 0.0000618100000000, -0.0000243800000000 ] - [ -0.0001834500000000, 0.0000868000000000, 0.0006488600000000 ] - [ 0.0000842300000000, -0.0000671100000000, 0.0000108100000000 ] - [ 0.0000788400000000, 0.0001533700000000, 0.0000693200000000 ] - [ -0.0004456900000000, 0.0011027700000000, 0.0005065800000000 ] - [ 0.0001703600000000, 0.0008081300000000, -0.0007207000000000 ] - [ -0.0008343800000000, 0.0004630500000000, 0.0001829100000000 ] - [ 0.0017322600000000, 0.0066878900000000, -0.0058093000000000 ] - [ -0.0192766300000000, 0.0096052700000000, 0.0191806200000000 ] - [ -0.0002405700000000, 0.0006196200000000, -0.0011056300000000 ] - [ 0.0000624300000000, 0.0000479500000000, 0.0004513500000000 ] - [ -0.0109533600000000, -0.0100741900000000, -0.0136163300000000 ] - [ 0.0001916300000000, -0.0003149200000000, 0.0000777400000000 ] - [ 0.0002681600000000, 0.0003109900000000, -0.0000966200000000 ] - [ -0.0004304500000000, 0.0000559800000000, 0.0000492200000000 ] - [ -0.0037798900000000, 0.0006761200000000, -0.0142042700000000 ] - [ -0.0751476900000000, -0.0092606300000000, 0.0122747200000000 ] - [ 0.0003819000000000, -0.0012984600000000, 0.0000888400000000 ] - [ 0.0000913000000000, 0.0000218800000000, 0.0002167800000000 ] - [ -0.0092414200000000, 0.0207750900000000, -0.0041074200000000 ] - [ -0.0147760400000000, -0.0503626900000000, -0.0084720900000000 ] - [ 0.0001841400000000, 0.0002383000000000, 0.0001754500000000 ] - [ 0.0000505900000000, -0.0003122300000000, 0.0001467700000000 ] - [ -0.0003101000000000, 0.0001438400000000, 0.0001485500000000 ] - [ 0.0000654300000000, -0.0003163100000000, -0.0001533400000000 ] - [ -0.0002973200000000, 0.0001120200000000, -0.0001575800000000 ] - [ -0.0016144200000000, -0.0002527700000000, 0.0001632800000000 ] - [ 0.0002225700000000, 0.0002206800000000, -0.0001512100000000 ] - [ -0.0024898000000000, 0.0061187800000000, -0.0000722800000000 ] - [ -0.0009290600000000, 0.0011578600000000, 0.0000680900000000 ] - [ -0.0000136600000000, -0.0000430300000000, 0.0000697200000000 ] - [ -0.0000052000000000, -0.0000060100000000, -0.0000651400000000 ] - [ 0.2203238700000000, 0.0005781300000000, -0.0010970200000000 ] - [ 0.0008561400000000, 0.0000001900000000, -0.0000317500000000 ] - [ 0.0000820800000000, 0.0001167100000000, -0.0000145200000000 ] - [ 0.0000155700000000, 0.0000095800000000, 0.0000371300000000 ] - [ -0.0004275200000000, -0.0020016500000000, 0.0079809800000000 ] - [ -0.0002534900000000, 0.0010837600000000, 0.0063205600000000 ] - [ -0.0086157600000000, 0.0006607600000000, -0.0000749000000000 ] - [ -0.0001666700000000, 0.0000173200000000, -0.0000084400000000 ] - [ -0.0001963400000000, -0.0001820100000000, -0.0002866300000000 ] - [ 0.0002326300000000, -0.0000809100000000, -0.0002468500000000 ] - [ -0.0002505400000000, -0.0002092300000000, 0.0000367100000000 ] - [ 0.0001831400000000, -0.0000484900000000, 0.0004637200000000 ] - [ -0.0000297400000000, 0.0002207300000000, 0.0002222900000000 ] - [ -0.0129047900000000, 0.0148847700000000, 0.0059615200000000 ] - [ -0.0384052600000000, 0.0219331300000000, -0.0178676200000000 ] - [ 0.0011601400000000, -0.0003173100000000, 0.0072708500000000 ] - [ 0.0003786400000000, -0.0004642600000000, -0.0029551000000000 ] - [ -0.0337378000000000, -0.0062377900000000, 0.0123664600000000 ] - [ 0.0003031600000000, -0.0004514700000000, -0.0000170800000000 ] - [ 0.0082256800000000, -0.0079305900000000, 0.0000299900000000 ] - [ 0.0007886900000000, 0.0010269900000000, -0.0036073000000000 ] - [ -0.0000335100000000, 0.0002318500000000, -0.0002563800000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0014355600000000, -0.0001956400000000, 0.0041488700000000 ] - [ -0.0011805500000000, 0.0001398500000000, 0.0040891100000000 ] - [ 0.0008872100000000, -0.0011454100000000, 0.0041488700000000 ] - [ 0.0005483500000000, 0.0013410500000000, 0.0041488700000000 ] - [ -0.0007840200000000, -0.0012855500000000, 0.0028145300000000 ] - [ 0.0015053300000000, -0.0000362000000000, 0.0028145300000000 ] - [ -0.0007213100000000, 0.0013217500000000, 0.0028145300000000 ] - [ 0.0048255300000000, -0.0146098500000000, -0.0022327300000000 ] - [ -0.0150652600000000, 0.0031258900000000, -0.0022327300000000 ] - [ 0.0004691600000000, -0.0010923100000000, 0.0040891100000000 ] - [ 0.0007113900000000, 0.0009524600000000, 0.0040891100000000 ] - [ 0.0102397400000000, 0.0114839500000000, -0.0022327300000000 ] - [ 0.0001004500000000, -0.0004355100000000, 0.0054736100000000 ] - [ 0.0003269400000000, 0.0003047500000000, 0.0054736100000000 ] - [ -0.0004273900000000, 0.0001307700000000, 0.0054736100000000 ] - [ 0.0063047000000000, 0.0003549600000000, 0.0058919800000000 ] - [ -0.0022381400000000, 0.0027384600000000, -0.0065590800000000 ] - [ 0.0003211300000000, 0.0001351800000000, 0.0010654400000000 ] - [ -0.0000435000000000, -0.0003456900000000, 0.0010654400000000 ] - [ -0.0012525100000000, -0.0033075100000000, -0.0065590800000000 ] - [ 0.0034906500000000, 0.0005690500000000, -0.0065590800000000 ] - [ 0.0002472600000000, 0.0000855800000000, 0.0009191700000000 ] - [ -0.0000495200000000, -0.0002569200000000, 0.0009191700000000 ] - [ -0.0001977400000000, 0.0001713500000000, 0.0009191700000000 ] - [ 0.0001913200000000, -0.0003135600000000, 0.0007807200000000 ] - [ -0.0003672100000000, -0.0000089000000000, 0.0007807200000000 ] - [ -0.0002776300000000, 0.0002105200000000, 0.0010654400000000 ] - [ 0.0001759000000000, 0.0003224700000000, 0.0007807200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0015872500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0014340500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011409600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010568500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0823351800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0027242700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0042632000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0017722500000000 ] - [ -0.0028449500000000, -0.0056375100000000, 0.0058919800000000 ] - [ -0.0034597500000000, 0.0052825500000000, 0.0058919800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001806100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0043069500000000 ] - [ -0.0000827400000000, 0.0002693600000000, -0.0069317500000000 ] - [ -0.0001919000000000, -0.0002063400000000, -0.0069317500000000 ] - [ 0.0001716200000000, 0.0002349700000000, -0.0059081900000000 ] - [ -0.0002893000000000, 0.0000311400000000, -0.0059081900000000 ] - [ 0.0001176800000000, -0.0002661100000000, -0.0059081900000000 ] - [ -0.0055477000000000, 0.0182950200000000, 0.0315125100000000 ] - [ 0.0186178100000000, -0.0043430600000000, 0.0315125100000000 ] - [ -0.0010562700000000, -0.0000574900000000, -0.0069541300000000 ] - [ 0.0005779200000000, -0.0008860100000000, -0.0069541300000000 ] - [ -0.0130701000000000, -0.0139519700000000, 0.0315125100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0083414000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000296600000000 ] - [ 0.0004783500000000, 0.0009435000000000, -0.0069541300000000 ] - [ 0.0002746400000000, -0.0000630300000000, -0.0069317500000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0011598600000000, 0.0002061200000000, -0.0041578200000000 ] - [ 0.0014708000000000, -0.0001321500000000, -0.0041335700000000 ] - [ -0.0007584300000000, 0.0009014100000000, -0.0041578200000000 ] - [ -0.0004014300000000, -0.0011075200000000, -0.0041578200000000 ] - [ 0.0009200000000000, 0.0010887500000000, -0.0028295800000000 ] - [ -0.0014028800000000, 0.0002523700000000, -0.0028295800000000 ] - [ 0.0004828900000000, -0.0013411200000000, -0.0028295800000000 ] - [ -0.0050124400000000, 0.0145034200000000, 0.0023532300000000 ] - [ 0.0150665500000000, -0.0029108100000000, 0.0023532300000000 ] - [ -0.0006209500000000, 0.0013398300000000, -0.0041335700000000 ] - [ -0.0008498500000000, -0.0012076700000000, -0.0041335700000000 ] - [ -0.0100541100000000, -0.0115926100000000, 0.0023532300000000 ] - [ 0.0002384100000000, -0.0003036400000000, -0.0055095700000000 ] - [ 0.0001437500000000, 0.0003582900000000, -0.0055095700000000 ] - [ -0.0003821600000000, -0.0000546500000000, -0.0055095700000000 ] - [ -0.0066697700000000, 0.0002923500000000, -0.0058246900000000 ] - [ 0.0018370900000000, -0.0023210600000000, 0.0062621700000000 ] - [ 0.0002908000000000, 0.0000583900000000, -0.0007898900000000 ] - [ -0.0000948300000000, -0.0002810400000000, -0.0007898900000000 ] - [ 0.0010915600000000, 0.0027515000000000, 0.0062621700000000 ] - [ -0.0029286400000000, -0.0004304300000000, 0.0062621700000000 ] - [ 0.0002308200000000, 0.0003471600000000, -0.0006387300000000 ] - [ 0.0001852400000000, -0.0003734700000000, -0.0006387300000000 ] - [ -0.0004160500000000, 0.0000263200000000, -0.0006387300000000 ] - [ -0.0000575200000000, -0.0003142200000000, -0.0010718600000000 ] - [ -0.0002433700000000, 0.0002069200000000, -0.0010718600000000 ] - [ -0.0001959700000000, 0.0002226400000000, -0.0007898900000000 ] - [ 0.0003008800000000, 0.0001073000000000, -0.0010718600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0014755700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0012987700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010046900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0012096500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0841481600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0028112900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0044264900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0017040100000000 ] - [ 0.0035880700000000, 0.0056300200000000, -0.0058246900000000 ] - [ 0.0030817000000000, -0.0059223700000000, -0.0058246900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006884000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0043241500000000 ] - [ -0.0002863900000000, -0.0006037000000000, 0.0064643900000000 ] - [ 0.0006660100000000, 0.0000538300000000, 0.0064643900000000 ] - [ -0.0005501000000000, -0.0005828300000000, 0.0064511100000000 ] - [ 0.0007798000000000, -0.0001849900000000, 0.0064511100000000 ] - [ -0.0002296900000000, 0.0007678200000000, 0.0064511100000000 ] - [ 0.0058886400000000, -0.0185697100000000, -0.0324189300000000 ] - [ -0.0190261600000000, 0.0041851400000000, -0.0324189300000000 ] - [ 0.0005850000000000, -0.0000977800000000, 0.0075037000000000 ] - [ -0.0002078200000000, 0.0005555200000000, 0.0075037000000000 ] - [ 0.0131375200000000, 0.0143845600000000, -0.0324189300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0083942400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001786900000000 ] - [ -0.0003771800000000, -0.0004577400000000, 0.0075037000000000 ] - [ -0.0003796200000000, 0.0005498700000000, 0.0064643900000000 ]- atom: 39 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0002684800000000, -0.0000419300000000, 0.0002483100000000 ] - [ 0.0000241500000000, 0.0000446900000000, 0.0002329300000000 ] - [ 0.0001040400000000, -0.0001373200000000, 0.0000881200000000 ] - [ 0.0000570000000000, -0.0000363900000000, -0.0003163200000000 ] - [ 0.0049925500000000, -0.0019019600000000, -0.0003575000000000 ] - [ 0.0075913700000000, -0.0026740500000000, -0.0003268700000000 ] - [ 0.0058382700000000, -0.0052300900000000, 0.0003159000000000 ] - [ 0.0047915800000000, 0.0018957900000000, -0.0002447100000000 ] - [ 0.0085122200000000, 0.0026827900000000, 0.0001256300000000 ] - [ -0.0000917700000000, 0.0002897900000000, -0.0003349100000000 ] - [ -0.0000383700000000, -0.0001172400000000, 0.0000775700000000 ] - [ 0.0057477400000000, 0.0048137400000000, 0.0004944800000000 ] - [ 0.0005280000000000, -0.0002499200000000, 0.0010656800000000 ] - [ 0.0009462300000000, -0.0003454000000000, -0.0044520800000000 ] - [ -0.0005623500000000, -0.0005461900000000, 0.0033966500000000 ] - [ 0.0004854500000000, 0.0010171400000000, -0.0044978100000000 ] - [ -0.0042807100000000, -0.0005937700000000, 0.0011602300000000 ] - [ 0.0003416400000000, -0.0003581000000000, 0.0000918000000000 ] - [ 0.0001016000000000, -0.0002575600000000, 0.0001559500000000 ] - [ 0.0014824800000000, 0.0007041700000000, -0.0005649400000000 ] - [ 0.0006527900000000, -0.0046504000000000, -0.0010554100000000 ] - [ -0.0037769400000000, 0.0010096600000000, 0.0014867100000000 ] - [ 0.0016329200000000, -0.0013173900000000, -0.0002777500000000 ] - [ 0.0000174500000000, 0.0048148700000000, -0.0007489900000000 ] - [ 0.0002403300000000, -0.0003671900000000, -0.0001289700000000 ] - [ -0.0002715300000000, 0.0005542700000000, -0.0001931200000000 ] - [ -0.0005807900000000, 0.0001310500000000, 0.0001794400000000 ] - [ -0.0000990000000000, 0.0002968200000000, -0.0001059100000000 ] - [ -0.0025523500000000, 0.0019775000000000, -0.0000764700000000 ] - [ -0.0002194300000000, 0.0001438800000000, 0.0000778200000000 ] - [ -0.0025600600000000, -0.0019513300000000, 0.0000770600000000 ] - [ -0.0002201400000000, -0.0001411800000000, -0.0000762700000000 ] - [ 0.0086699100000000, 0.0006472500000000, 0.0000972600000000 ] - [ 0.0001770900000000, 0.0000163100000000, -0.0000452300000000 ] - [ 0.0086514000000000, -0.0006794800000000, -0.0000977300000000 ] - [ 0.0001769700000000, -0.0000185900000000, 0.0000435100000000 ] - [ 0.0002462600000000, 0.0006193600000000, 0.0033851000000000 ] - [ 0.0001971500000000, -0.0004951400000000, 0.0011079100000000 ] - [ -0.1031657800000000, 0.0009160100000000, -0.0000058000000000 ] - [ -0.0001072000000000, 0.0000005000000000, 0.0000015300000000 ] - [ -0.0001930000000000, -0.0002300700000000, -0.0006564500000000 ] - [ 0.0004926100000000, 0.0000035200000000, 0.0012576600000000 ] - [ -0.0017099500000000, 0.0013348400000000, -0.0089359200000000 ] - [ 0.0023384600000000, -0.0010543800000000, 0.0270808500000000 ] - [ -0.0019894300000000, -0.0024894400000000, -0.0174474000000000 ] - [ -0.0012531100000000, -0.0017107700000000, -0.0096196500000000 ] - [ 0.0017301900000000, 0.0009013900000000, 0.0268364400000000 ] - [ 0.0000141100000000, -0.0001575100000000, 0.0017919700000000 ] - [ 0.0001823200000000, -0.0001139400000000, -0.0001541800000000 ] - [ -0.0017876900000000, 0.0030576600000000, -0.0179195400000000 ] - [ 0.0003351900000000, -0.0000011800000000, 0.0000015300000000 ] - [ 0.0579404900000000, -0.0005001600000000, 0.0000005800000000 ] - [ 0.0002983800000000, 0.0004600400000000, -0.0008585700000000 ] - [ 0.0001897200000000, 0.0000350300000000, -0.0013801600000000 ]- atom: 39 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0031467500000000, 0.0004461800000000, -0.0104306200000000 ] - [ 0.0034333200000000, -0.0004629300000000, -0.0104497900000000 ] - [ -0.0019597800000000, 0.0025020800000000, -0.0104306200000000 ] - [ -0.0011869800000000, -0.0029482600000000, -0.0104306200000000 ] - [ -0.0069708100000000, 0.0059634700000000, 0.0293051000000000 ] - [ -0.0016791100000000, -0.0090186300000000, 0.0293051000000000 ] - [ 0.0086499200000000, 0.0030551600000000, 0.0293051000000000 ] - [ -0.0072461500000000, -0.0059643700000000, 0.0296158100000000 ] - [ -0.0015422200000000, 0.0092575300000000, 0.0296158100000000 ] - [ -0.0013157500000000, 0.0032048100000000, -0.0104497900000000 ] - [ -0.0021175700000000, -0.0027418700000000, -0.0104497900000000 ] - [ 0.0087883700000000, -0.0032931600000000, 0.0296158100000000 ] - [ 0.0009841900000000, 0.0002959800000000, -0.0127805400000000 ] - [ -0.0007484200000000, 0.0007043400000000, -0.0127805400000000 ] - [ -0.0002357700000000, -0.0010003200000000, -0.0127805400000000 ] - [ -0.0012271900000000, -0.0000434500000000, -0.0127626300000000 ] - [ 0.0019732600000000, 0.0001380200000000, -0.0018149900000000 ] - [ 0.0004716300000000, -0.0001709900000000, -0.0022172500000000 ] - [ -0.0003839000000000, -0.0003229500000000, -0.0022172500000000 ] - [ -0.0011061600000000, 0.0016398800000000, -0.0018149900000000 ] - [ -0.0008671000000000, -0.0017779100000000, -0.0018149900000000 ] - [ 0.0024087600000000, 0.0002977000000000, -0.0015209800000000 ] - [ -0.0009465600000000, -0.0022349000000000, -0.0015209800000000 ] - [ -0.0014622000000000, 0.0019371900000000, -0.0015209800000000 ] - [ -0.0002492400000000, -0.0003110200000000, -0.0025079300000000 ] - [ -0.0001447300000000, 0.0003713600000000, -0.0025079300000000 ] - [ -0.0000877400000000, 0.0004939400000000, -0.0022172500000000 ] - [ 0.0003939700000000, -0.0000603400000000, -0.0025079300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010651700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0028044100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009327900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0029509500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008182200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0043566400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002812700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0042568500000000 ] - [ 0.0005759600000000, 0.0010845000000000, -0.0127626300000000 ] - [ 0.0006512300000000, -0.0010410500000000, -0.0127626300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.1170181100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0105520100000000 ] - [ -0.0005026100000000, -0.0013396600000000, 0.0167624400000000 ] - [ 0.0014114800000000, 0.0002345500000000, 0.0167624400000000 ] - [ -0.0054518700000000, -0.0143299500000000, 0.0142574900000000 ] - [ 0.0151360400000000, 0.0024435200000000, 0.0142574900000000 ] - [ -0.0096841700000000, 0.0118864300000000, 0.0142574900000000 ] - [ -0.0051363700000000, 0.0141711800000000, 0.0137834500000000 ] - [ 0.0148407900000000, -0.0026373700000000, 0.0137834500000000 ] - [ 0.0009225100000000, -0.0003868500000000, 0.0172785400000000 ] - [ -0.0001262300000000, 0.0009923500000000, 0.0172785400000000 ] - [ -0.0097044200000000, -0.0115338200000000, 0.0137834500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0211866000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0984449500000000 ] - [ -0.0007962800000000, -0.0006054900000000, 0.0172785400000000 ] - [ -0.0009088700000000, 0.0011051000000000, 0.0167624400000000 ]- atom: 41 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0022838900000000, 0.0027948700000000, 0.0009205900000000 ] - [ 0.0001496800000000, -0.0000970000000000, -0.0000220900000000 ] - [ 0.0135585400000000, -0.0043067600000000, 0.0212427800000000 ] - [ -0.0026547100000000, 0.0008307900000000, 0.0024658500000000 ] - [ 0.0004934100000000, -0.0000080900000000, 0.0008338900000000 ] - [ 0.0002010800000000, 0.0000160600000000, 0.0000246700000000 ] - [ -0.0002616100000000, 0.0000807100000000, -0.0002144300000000 ] - [ -0.0001282900000000, -0.0001761200000000, 0.0002432400000000 ] - [ -0.0000835400000000, 0.0001770400000000, 0.0002581200000000 ] - [ 0.0006930600000000, 0.0003554200000000, 0.0005071900000000 ] - [ 0.0004087400000000, 0.0008999200000000, 0.0012555900000000 ] - [ 0.0001987600000000, 0.0000054200000000, 0.0002909900000000 ] - [ 0.0152915800000000, 0.0049044500000000, -0.0228424300000000 ] - [ -0.0004722700000000, -0.0013986900000000, -0.0021429800000000 ] - [ -0.0047289400000000, 0.0012641800000000, -0.0055309600000000 ] - [ -0.0001849500000000, 0.0003395000000000, 0.0003531900000000 ] - [ -0.0002376100000000, 0.0002233200000000, -0.0000964400000000 ] - [ 0.0002938600000000, 0.0000464100000000, 0.0002432700000000 ] - [ 0.0000698200000000, -0.0003406800000000, 0.0002866800000000 ] - [ -0.0000631900000000, -0.0003148300000000, -0.0000966700000000 ] - [ 0.0003035900000000, 0.0000782700000000, -0.0000961900000000 ] - [ 0.0022389900000000, -0.0011329100000000, 0.0003512700000000 ] - [ 0.0019726200000000, 0.0008693200000000, -0.0000913300000000 ] - [ -0.0010917200000000, 0.0005850800000000, 0.0005188600000000 ] - [ 0.0419359100000000, 0.0134218600000000, -0.0018302900000000 ] - [ -0.0514979000000000, 0.0002197100000000, 0.0002188400000000 ] - [ -0.0002675200000000, 0.0002877100000000, 0.0002060900000000 ] - [ 0.0436917700000000, -0.0142879200000000, -0.0024930800000000 ] - [ -0.0000025500000000, -0.0000069800000000, -0.0000015700000000 ] - [ -0.0000221900000000, -0.0000223100000000, 0.0001391800000000 ] - [ -0.0012215100000000, 0.0012239300000000, 0.0009398200000000 ] - [ 0.0112385000000000, 0.0027067500000000, -0.0066436400000000 ] - [ 0.0000056800000000, -0.0000015600000000, 0.0001481300000000 ] - [ 0.0000634200000000, 0.0000250500000000, -0.0004050500000000 ] - [ -0.0001953900000000, -0.0004748600000000, 0.0003517700000000 ] - [ 0.0123441200000000, -0.0067292500000000, 0.0056660900000000 ] - [ 0.0004054100000000, 0.0000219900000000, 0.0003178400000000 ] - [ -0.0002015000000000, -0.0003348300000000, 0.0004086300000000 ] - [ -0.0000132500000000, 0.0000730200000000, -0.0003202600000000 ] - [ -0.0014784200000000, 0.0030221100000000, 0.0053009600000000 ] - [ -0.2007725500000000, 0.0093855000000000, 0.0049715800000000 ] - [ 0.0589832100000000, 0.0166139600000000, 0.0011313400000000 ] - [ -0.0054986800000000, -0.0011691900000000, -0.0109245800000000 ] - [ -0.0004430100000000, -0.0000500500000000, 0.0017023800000000 ] - [ 0.0014452800000000, -0.0010145200000000, 0.0043859600000000 ] - [ 0.0001951000000000, -0.0001332200000000, -0.0006887200000000 ] - [ -0.0002418000000000, -0.0000808700000000, -0.0006761100000000 ] - [ -0.0004389700000000, -0.0000178500000000, -0.0003746900000000 ] - [ 0.0003299700000000, -0.0003950400000000, -0.0004434600000000 ] - [ 0.0000290500000000, 0.0002363200000000, -0.0006661300000000 ] - [ -0.0012750800000000, -0.0063259000000000, 0.0018746400000000 ] - [ 0.0002682300000000, -0.0000891700000000, -0.0005915500000000 ] - [ 0.0000183300000000, 0.0005229600000000, 0.0001464300000000 ] - [ 0.0689333100000000, -0.0223230500000000, -0.0005131700000000 ]- atom: 41 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0019344600000000, -0.0028139000000000, -0.0008386000000000 ] - [ 0.0001234300000000, 0.0001117500000000, -0.0000076800000000 ] - [ -0.0128227000000000, 0.0039521800000000, -0.0207537300000000 ] - [ 0.0027400600000000, -0.0005264700000000, -0.0024165300000000 ] - [ -0.0003610200000000, -0.0002069300000000, -0.0007656800000000 ] - [ -0.0000565700000000, 0.0002320700000000, -0.0000540500000000 ] - [ -0.0000250500000000, -0.0000807900000000, 0.0001881800000000 ] - [ -0.0000191200000000, -0.0000709500000000, -0.0002024700000000 ] - [ -0.0000611900000000, 0.0000691300000000, -0.0002204600000000 ] - [ -0.0008247900000000, -0.0001092900000000, -0.0004995500000000 ] - [ -0.0005609100000000, -0.0011309600000000, -0.0012203600000000 ] - [ 0.0000833800000000, -0.0000053800000000, -0.0002566500000000 ] - [ -0.0142248500000000, -0.0054853300000000, 0.0221808400000000 ] - [ 0.0009270100000000, 0.0020846500000000, 0.0019942100000000 ] - [ 0.0038740700000000, -0.0012245300000000, 0.0054450000000000 ] - [ -0.0002842200000000, 0.0003186200000000, -0.0003356600000000 ] - [ -0.0002395100000000, 0.0002052700000000, -0.0002035100000000 ] - [ 0.0003139100000000, 0.0001508000000000, 0.0000621200000000 ] - [ -0.0001985900000000, -0.0002886200000000, 0.0000213400000000 ] - [ -0.0000713500000000, -0.0003131400000000, -0.0002035400000000 ] - [ 0.0003040900000000, 0.0001196300000000, -0.0002021200000000 ] - [ -0.0016914600000000, 0.0015276900000000, -0.0000363900000000 ] - [ -0.0018113000000000, -0.0014782500000000, 0.0003832600000000 ] - [ 0.0004737700000000, -0.0003955300000000, -0.0002371200000000 ] - [ -0.0393825900000000, -0.0117729900000000, 0.0015363700000000 ] - [ 0.0498968300000000, -0.0000002000000000, -0.0005318300000000 ] - [ -0.0002094100000000, 0.0001427500000000, 0.0001005700000000 ] - [ -0.0409089500000000, 0.0124356800000000, 0.0020403500000000 ] - [ 0.0000031600000000, 0.0000070100000000, -0.0001468300000000 ] - [ 0.0000207900000000, 0.0000176800000000, 0.0000174300000000 ] - [ 0.0012005300000000, -0.0011595800000000, -0.0007684700000000 ] - [ -0.0124547200000000, -0.0015064800000000, 0.0065305400000000 ] - [ -0.0000075200000000, 0.0000005400000000, -0.0000569500000000 ] - [ -0.0000646800000000, -0.0000252800000000, 0.0003232100000000 ] - [ 0.0001816600000000, 0.0004569700000000, -0.0004326000000000 ] - [ -0.0134509300000000, 0.0056674800000000, -0.0057868500000000 ] - [ 0.0003969500000000, 0.0000544500000000, -0.0003018100000000 ] - [ -0.0001372800000000, -0.0004007800000000, -0.0003820000000000 ] - [ 0.0000151100000000, -0.0000626100000000, 0.0003118900000000 ] - [ 0.0015055900000000, -0.0029996500000000, -0.0052816200000000 ] - [ 0.1975536900000000, -0.0098815100000000, -0.0048061200000000 ] - [ -0.0584989600000000, -0.0175719300000000, -0.0016804400000000 ] - [ 0.0051095100000000, 0.0007817900000000, 0.0110904900000000 ] - [ 0.0008661400000000, -0.0001391700000000, -0.0010423800000000 ] - [ -0.0015088700000000, 0.0015364300000000, -0.0037899100000000 ] - [ 0.0001803900000000, -0.0001942100000000, 0.0001557800000000 ] - [ -0.0002289100000000, -0.0000771400000000, 0.0001446100000000 ] - [ -0.0000354800000000, -0.0001372000000000, 0.0008508500000000 ] - [ 0.0000526900000000, 0.0000614600000000, 0.0009096700000000 ] - [ 0.0000636100000000, 0.0002548200000000, 0.0001389900000000 ] - [ 0.0014044100000000, 0.0062138500000000, -0.0018951000000000 ] - [ -0.0002513600000000, 0.0000660200000000, 0.0005652800000000 ] - [ 0.0000766400000000, -0.0000299600000000, 0.0003525300000000 ] - [ -0.0689095600000000, 0.0236200500000000, 0.0000134800000000 ]- atom: 41 displacement: [ -0.0050000000049214, 0.0086602540350030, 0.0000000000000000 ] forces: - [ 0.0042026600000000, -0.0088670100000000, 0.0034875400000000 ] - [ -0.0006996500000000, -0.0007464600000000, 0.0007336500000000 ] - [ -0.0072258400000000, 0.0103837900000000, -0.0171203200000000 ] - [ -0.0020417000000000, -0.0096483000000000, -0.0047065900000000 ] - [ -0.0008385800000000, 0.0006558900000000, 0.0020901200000000 ] - [ -0.0002958300000000, -0.0002261700000000, 0.0008091000000000 ] - [ -0.0000466500000000, -0.0002398900000000, -0.0001979200000000 ] - [ -0.0003038800000000, -0.0003328200000000, 0.0009379500000000 ] - [ -0.0002077600000000, 0.0003429500000000, 0.0007889000000000 ] - [ 0.0007336700000000, -0.0012557200000000, 0.0011370000000000 ] - [ 0.0002429600000000, -0.0000697000000000, 0.0012256000000000 ] - [ 0.0003511100000000, -0.0000282600000000, 0.0008069700000000 ] - [ -0.0042705300000000, 0.0059291300000000, 0.0064940600000000 ] - [ -0.0015008800000000, -0.0051297900000000, 0.0012168500000000 ] - [ 0.0037094400000000, -0.0074783000000000, -0.0102415800000000 ] - [ -0.0001722200000000, 0.0003295300000000, 0.0011065900000000 ] - [ -0.0002365900000000, 0.0002334200000000, 0.0000377500000000 ] - [ 0.0003043000000000, 0.0001473200000000, 0.0003474300000000 ] - [ -0.0000847400000000, -0.0003190000000000, 0.0003456900000000 ] - [ -0.0000928000000000, -0.0003174200000000, 0.0000382800000000 ] - [ 0.0003175400000000, 0.0000752400000000, 0.0000416200000000 ] - [ 0.0004766800000000, -0.0004296500000000, 0.0007901100000000 ] - [ 0.0020546900000000, 0.0013897800000000, 0.0001447000000000 ] - [ -0.0006311700000000, 0.0000156500000000, 0.0000912100000000 ] - [ -0.0133401900000000, 0.0118671000000000, 0.0025971300000000 ] - [ 0.0234117400000000, 0.0149833600000000, -0.0008443900000000 ] - [ -0.0002491500000000, 0.0001410000000000, 0.0003672000000000 ] - [ -0.0205932500000000, 0.0168352700000000, 0.0024986600000000 ] - [ -0.0000017800000000, 0.0000025300000000, 0.0001532200000000 ] - [ 0.0000034200000000, -0.0000093900000000, 0.0003247300000000 ] - [ -0.0009876900000000, 0.0013947400000000, -0.0005889700000000 ] - [ -0.0277863800000000, 0.0566787600000000, 0.0194206400000000 ] - [ 0.0000139000000000, -0.0000065400000000, 0.0003683100000000 ] - [ 0.0000128900000000, -0.0000118000000000, -0.0002061100000000 ] - [ -0.0001727500000000, -0.0009754200000000, 0.0003960300000000 ] - [ 0.0056673600000000, 0.0415215100000000, 0.0129119400000000 ] - [ 0.0003858900000000, 0.0000320000000000, 0.0010353600000000 ] - [ -0.0001934800000000, -0.0003818800000000, 0.0011365800000000 ] - [ -0.0000476200000000, 0.0002488000000000, -0.0008590900000000 ] - [ 0.0020504400000000, -0.0009744500000000, 0.0096625300000000 ] - [ 0.1076179600000000, -0.2725299900000000, -0.0077935500000000 ] - [ -0.0273684400000000, 0.0634206500000000, -0.0058751100000000 ] - [ 0.0015837200000000, -0.0052150300000000, -0.0078764400000000 ] - [ 0.0001392900000000, 0.0015818000000000, 0.0000470000000000 ] - [ -0.0014493200000000, 0.0007254300000000, 0.0055926100000000 ] - [ 0.0001578100000000, -0.0000511800000000, -0.0015802400000000 ] - [ -0.0001906400000000, -0.0001062800000000, -0.0015471300000000 ] - [ -0.0005491900000000, -0.0000733300000000, -0.0011488800000000 ] - [ 0.0003169000000000, -0.0003835900000000, -0.0011196600000000 ] - [ -0.0000173100000000, 0.0001844100000000, -0.0015452100000000 ] - [ -0.0014122700000000, 0.0122515800000000, -0.0115870500000000 ] - [ 0.0005884400000000, -0.0004577500000000, -0.0015586500000000 ] - [ 0.0002880400000000, 0.0003517400000000, -0.0013412900000000 ] - [ -0.0416225900000000, 0.0745417500000000, -0.0014449200000000 ]- atom: 41 displacement: [ 0.0050000000049214, -0.0086602540350030, 0.0000000000000000 ] forces: - [ -0.0044696900000000, 0.0089651700000000, -0.0033447100000000 ] - [ 0.0009546300000000, 0.0007611200000000, -0.0007504600000000 ] - [ 0.0076853900000000, -0.0110237500000000, 0.0174348200000000 ] - [ 0.0020918200000000, 0.0099422100000000, 0.0048110600000000 ] - [ 0.0009755800000000, -0.0008787600000000, -0.0020542600000000 ] - [ 0.0004318600000000, 0.0004592100000000, -0.0008217300000000 ] - [ -0.0002280000000000, 0.0002373200000000, 0.0001743700000000 ] - [ 0.0001644000000000, 0.0000951100000000, -0.0008992600000000 ] - [ 0.0000723200000000, -0.0001062500000000, -0.0007506300000000 ] - [ -0.0008555300000000, 0.0014798100000000, -0.0011055200000000 ] - [ -0.0003847600000000, -0.0001468400000000, -0.0012169100000000 ] - [ -0.0000783400000000, 0.0000291800000000, -0.0007705200000000 ] - [ 0.0050083500000000, -0.0066779800000000, -0.0072753000000000 ] - [ 0.0018601000000000, 0.0057420800000000, -0.0014037600000000 ] - [ -0.0043985700000000, 0.0075629600000000, 0.0100462600000000 ] - [ -0.0002917200000000, 0.0003341100000000, -0.0010783700000000 ] - [ -0.0002418000000000, 0.0001966000000000, -0.0003229400000000 ] - [ 0.0003062400000000, 0.0000512900000000, -0.0000550800000000 ] - [ -0.0000453000000000, -0.0003106200000000, -0.0000510200000000 ] - [ -0.0000422600000000, -0.0003143900000000, -0.0003229800000000 ] - [ 0.0002916900000000, 0.0001245300000000, -0.0003248600000000 ] - [ 0.0000926700000000, 0.0008012800000000, -0.0004794200000000 ] - [ -0.0018663100000000, -0.0019726100000000, 0.0001443000000000 ] - [ 0.0000041000000000, 0.0001824400000000, 0.0001912900000000 ] - [ 0.0136236600000000, -0.0121237900000000, -0.0029161500000000 ] - [ -0.0249358000000000, -0.0145623400000000, 0.0005666700000000 ] - [ -0.0002309800000000, 0.0002900000000000, -0.0000739700000000 ] - [ 0.0258900300000000, -0.0202722600000000, -0.0029064200000000 ] - [ 0.0000031700000000, -0.0000023600000000, -0.0002913900000000 ] - [ -0.0000042600000000, 0.0000075600000000, -0.0001742700000000 ] - [ 0.0009457600000000, -0.0012960900000000, 0.0007671900000000 ] - [ 0.0248002000000000, -0.0507223000000000, -0.0184074400000000 ] - [ -0.0000147100000000, 0.0000069800000000, -0.0002896600000000 ] - [ -0.0000105100000000, 0.0000110400000000, 0.0001425200000000 ] - [ 0.0001594300000000, 0.0009424000000000, -0.0004568900000000 ] - [ -0.0065963800000000, -0.0426548800000000, -0.0133003900000000 ] - [ 0.0004195500000000, 0.0000401800000000, -0.0010110300000000 ] - [ -0.0001497600000000, -0.0003527600000000, -0.0011105000000000 ] - [ 0.0000417600000000, -0.0002439300000000, 0.0008422000000000 ] - [ -0.0020802700000000, 0.0010243000000000, -0.0097286800000000 ] - [ -0.1083264500000000, 0.2712941500000000, 0.0077269900000000 ] - [ 0.0289189700000000, -0.0632371000000000, 0.0053767900000000 ] - [ -0.0020220500000000, 0.0048098800000000, 0.0078329100000000 ] - [ 0.0002719200000000, -0.0017439700000000, 0.0006251500000000 ] - [ 0.0013659300000000, -0.0002448700000000, -0.0049149300000000 ] - [ 0.0002089000000000, -0.0002672600000000, 0.0010507900000000 ] - [ -0.0002689000000000, -0.0000489500000000, 0.0010188400000000 ] - [ 0.0000853700000000, -0.0000775100000000, 0.0016032600000000 ] - [ 0.0000530300000000, 0.0000595500000000, 0.0015810900000000 ] - [ 0.0001145200000000, 0.0002897900000000, 0.0010185400000000 ] - [ 0.0015448100000000, -0.0124719500000000, 0.0115004700000000 ] - [ -0.0005738200000000, 0.0004477500000000, 0.0015210000000000 ] - [ -0.0001956700000000, 0.0001287700000000, 0.0018233800000000 ] - [ 0.0399257000000000, -0.0745632500000000, 0.0008095300000000 ]- atom: 41 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0113520800000000, 0.0027181900000000, 0.0251629100000000 ] - [ 0.0040009000000000, 0.0017627200000000, -0.0152414200000000 ] - [ -0.0075460300000000, 0.0084674600000000, 0.0519548400000000 ] - [ 0.0016603900000000, 0.0127774500000000, 0.0251688900000000 ] - [ 0.0054876100000000, -0.0076541400000000, -0.0271727600000000 ] - [ 0.0014340200000000, 0.0029133800000000, -0.0115899900000000 ] - [ -0.0031461800000000, -0.0003263200000000, -0.0110808400000000 ] - [ 0.0037073100000000, 0.0037838400000000, -0.0170445800000000 ] - [ 0.0022203900000000, -0.0048410000000000, -0.0164770500000000 ] - [ -0.0065403800000000, 0.0080521100000000, -0.0160859700000000 ] - [ -0.0061866300000000, -0.0017349000000000, -0.0202036100000000 ] - [ -0.0047581100000000, 0.0005902300000000, -0.0162518700000000 ] - [ -0.0266344900000000, -0.0280273100000000, 0.1219127000000000 ] - [ 0.0030125100000000, -0.0002740800000000, 0.0378820100000000 ] - [ 0.0006508800000000, 0.0035392400000000, 0.0386691700000000 ] - [ -0.0003242300000000, 0.0004023500000000, -0.0218351800000000 ] - [ -0.0004982000000000, -0.0002609000000000, -0.0038358100000000 ] - [ 0.0005340600000000, -0.0003323200000000, -0.0035608200000000 ] - [ -0.0005994600000000, -0.0001707900000000, -0.0035549200000000 ] - [ 0.0004616600000000, -0.0003008300000000, -0.0038461200000000 ] - [ 0.0000476400000000, 0.0005503700000000, -0.0038357900000000 ] - [ -0.0137595800000000, 0.0109722300000000, -0.0058254100000000 ] - [ -0.0120384200000000, -0.0108322400000000, -0.0034042700000000 ] - [ 0.0042422100000000, -0.0002647100000000, -0.0029869400000000 ] - [ -0.0057099200000000, -0.0027139900000000, 0.0252726100000000 ] - [ 0.0007581600000000, -0.0018994500000000, 0.0211526300000000 ] - [ -0.0001210700000000, 0.0007675500000000, -0.0035672500000000 ] - [ 0.0028091100000000, 0.0002350500000000, 0.0228005800000000 ] - [ 0.0000074000000000, 0.0000027100000000, -0.0045773400000000 ] - [ 0.0000425400000000, 0.0000674400000000, -0.0044753800000000 ] - [ 0.0056299200000000, -0.0135211600000000, -0.0052178300000000 ] - [ -0.0038041500000000, 0.0120101900000000, 0.0202792900000000 ] - [ 0.0000237400000000, 0.0000049400000000, -0.0066479600000000 ] - [ -0.0002079900000000, -0.0001415200000000, -0.0062245200000000 ] - [ 0.0032289800000000, 0.0063337400000000, -0.0072753500000000 ] - [ 0.0061544800000000, 0.0178436000000000, 0.0321631900000000 ] - [ 0.0004078100000000, -0.0000222100000000, -0.0216585200000000 ] - [ -0.0000627400000000, -0.0003431900000000, -0.0225813100000000 ] - [ -0.0004085600000000, -0.0015258200000000, 0.0170072800000000 ] - [ 0.0092140700000000, 0.0256318600000000, 0.0139067600000000 ] - [ 0.0061280500000000, -0.0056896700000000, -0.3639801000000000 ] - [ 0.0015402900000000, 0.0003557200000000, -0.0655315500000000 ] - [ 0.0108150400000000, 0.0152804700000000, 0.1102940700000000 ] - [ 0.0095903000000000, 0.0005903500000000, -0.0084646500000000 ] - [ 0.0002284600000000, 0.0016796700000000, -0.0084709200000000 ] - [ 0.0006161100000000, -0.0019282600000000, 0.0266462400000000 ] - [ -0.0019329800000000, 0.0004198400000000, 0.0262799600000000 ] - [ 0.0017508200000000, -0.0005260300000000, 0.0267518300000000 ] - [ -0.0004829000000000, 0.0017816500000000, 0.0275223300000000 ] - [ 0.0013276200000000, 0.0014526600000000, 0.0262423900000000 ] - [ 0.0286063800000000, -0.0633772400000000, 0.0401531900000000 ] - [ -0.0029557300000000, 0.0045974900000000, 0.0338424200000000 ] - [ -0.0015349100000000, -0.0007813800000000, 0.0269321100000000 ] - [ -0.0057341400000000, 0.0019049500000000, -0.0654913600000000 ]- atom: 41 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0111152200000000, -0.0027621400000000, -0.0253081300000000 ] - [ -0.0036955100000000, -0.0017785300000000, 0.0152494500000000 ] - [ 0.0068791300000000, -0.0077248900000000, -0.0585077500000000 ] - [ -0.0014826300000000, -0.0126102900000000, -0.0253122800000000 ] - [ -0.0053620000000000, 0.0074118600000000, 0.0272043200000000 ] - [ -0.0012984900000000, -0.0026768900000000, 0.0116000500000000 ] - [ 0.0028769900000000, 0.0003306800000000, 0.0110942600000000 ] - [ -0.0038550600000000, -0.0040372700000000, 0.0170916500000000 ] - [ -0.0023637900000000, 0.0050914300000000, 0.0165236600000000 ] - [ 0.0063986500000000, -0.0078223600000000, 0.0160741300000000 ] - [ 0.0060467200000000, 0.0014508100000000, 0.0202210300000000 ] - [ 0.0050488900000000, -0.0005916900000000, 0.0162958600000000 ] - [ 0.0254999600000000, 0.0255970200000000, -0.1106364800000000 ] - [ -0.0025057800000000, 0.0009695500000000, -0.0377518000000000 ] - [ -0.0014682400000000, -0.0034160600000000, -0.0385077800000000 ] - [ -0.0001548500000000, 0.0002548100000000, 0.0218695900000000 ] - [ 0.0000218700000000, 0.0006889700000000, 0.0035435000000000 ] - [ 0.0000738200000000, 0.0005334600000000, 0.0038683300000000 ] - [ 0.0004656800000000, -0.0004594500000000, 0.0038607700000000 ] - [ -0.0005978300000000, -0.0003277500000000, 0.0035540200000000 ] - [ 0.0005591700000000, -0.0003517800000000, 0.0035449300000000 ] - [ 0.0142527400000000, -0.0105451600000000, 0.0060724200000000 ] - [ 0.0121820400000000, 0.0102066900000000, 0.0036482300000000 ] - [ -0.0048388100000000, 0.0004701200000000, 0.0032646800000000 ] - [ 0.0055602500000000, 0.0019057700000000, -0.0253763000000000 ] - [ -0.0011424900000000, 0.0020978100000000, -0.0214492100000000 ] - [ -0.0003536700000000, -0.0003397700000000, 0.0038756100000000 ] - [ -0.0028269100000000, 0.0004394700000000, -0.0230625500000000 ] - [ -0.0000045900000000, -0.0000018000000000, 0.0044471100000000 ] - [ -0.0000399300000000, -0.0000699300000000, 0.0046276100000000 ] - [ -0.0056105800000000, 0.0134894700000000, 0.0053156500000000 ] - [ 0.0041240200000000, -0.0128095600000000, -0.0205950900000000 ] - [ -0.0000229500000000, -0.0000054400000000, 0.0067433700000000 ] - [ 0.0002050100000000, 0.0001378100000000, 0.0061511800000000 ] - [ -0.0032356000000000, -0.0063512300000000, 0.0071885900000000 ] - [ -0.0060411000000000, -0.0175559500000000, -0.0317831000000000 ] - [ 0.0003987200000000, 0.0001055400000000, 0.0216976400000000 ] - [ -0.0002660500000000, -0.0003982600000000, 0.0226236700000000 ] - [ 0.0004028700000000, 0.0015298800000000, -0.0170259400000000 ] - [ -0.0093382000000000, -0.0259216400000000, -0.0141176400000000 ] - [ -0.0036553100000000, 0.0064779400000000, 0.3583072900000000 ] - [ -0.0012412500000000, -0.0006301800000000, 0.0650262300000000 ] - [ -0.0111966600000000, -0.0155720800000000, -0.1091550700000000 ] - [ -0.0090968300000000, -0.0007522200000000, 0.0089498800000000 ] - [ -0.0003512200000000, -0.0011609000000000, 0.0089420300000000 ] - [ -0.0002385400000000, 0.0015990800000000, -0.0271994900000000 ] - [ 0.0014633500000000, -0.0005772200000000, -0.0268279500000000 ] - [ -0.0022205300000000, 0.0003627800000000, -0.0262922500000000 ] - [ 0.0008582600000000, -0.0021198800000000, -0.0270700100000000 ] - [ -0.0012330200000000, -0.0009642200000000, -0.0267909700000000 ] - [ -0.0288045500000000, 0.0638547700000000, -0.0403997100000000 ] - [ 0.0029599900000000, -0.0046019300000000, -0.0338962800000000 ] - [ 0.0016361500000000, 0.0012784200000000, -0.0264788200000000 ] - [ 0.0055134600000000, -0.0013477000000000, 0.0650678800000000 ]- atom: 51 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0453137000000000, 0.0016724600000000, -0.0082891000000000 ] - [ 0.0494662400000000, -0.0011675500000000, -0.0112477900000000 ] - [ 0.0202581400000000, -0.0035182100000000, -0.0018196300000000 ] - [ 0.0298531800000000, 0.0233216100000000, 0.0120129700000000 ] - [ 0.0003304400000000, -0.0002769200000000, -0.0005840500000000 ] - [ 0.0001778200000000, 0.0003831400000000, -0.0005864000000000 ] - [ 0.0003866100000000, 0.0001970700000000, 0.0011387900000000 ] - [ 0.0001905900000000, 0.0000194400000000, -0.0005628600000000 ] - [ 0.0000233700000000, -0.0001315500000000, -0.0005651600000000 ] - [ 0.0294773200000000, -0.0221254500000000, 0.0112966200000000 ] - [ 0.0198905700000000, 0.0029942400000000, -0.0020076300000000 ] - [ 0.0006806500000000, -0.0001892100000000, 0.0011595000000000 ] - [ 0.0017464800000000, -0.0000946000000000, -0.0069446700000000 ] - [ -0.0005998400000000, 0.0012952300000000, -0.0078668200000000 ] - [ 0.0005570900000000, 0.0027683400000000, 0.0148245300000000 ] - [ -0.0010790100000000, -0.0006314600000000, -0.0078548000000000 ] - [ 0.0000150300000000, -0.0001188300000000, -0.0001659700000000 ] - [ 0.0016440200000000, 0.0140110100000000, 0.0020892900000000 ] - [ -0.0118001500000000, 0.0020122700000000, -0.0009649900000000 ] - [ -0.0012837700000000, 0.0001899500000000, -0.0000218900000000 ] - [ 0.0005474500000000, 0.0014541600000000, -0.0002367800000000 ] - [ 0.0004915700000000, 0.0005497000000000, 0.0001182900000000 ] - [ -0.0011494900000000, -0.0008163800000000, 0.0002616600000000 ] - [ -0.0000597700000000, -0.0012615100000000, 0.0000473400000000 ] - [ -0.0116329500000000, -0.0026061700000000, -0.0012605200000000 ] - [ 0.0010117300000000, -0.0138169600000000, 0.0017916000000000 ] - [ 0.0046020500000000, -0.0029909200000000, -0.0006802300000000 ] - [ 0.0051090200000000, 0.0033811400000000, -0.0009757600000000 ] - [ 0.0009074300000000, 0.0002245400000000, -0.0000776000000000 ] - [ 0.0097626400000000, 0.0002024700000000, 0.0001030600000000 ] - [ 0.0009086300000000, -0.0002259400000000, 0.0000790400000000 ] - [ 0.0097401600000000, -0.0001650400000000, -0.0001033500000000 ] - [ -0.0003060800000000, -0.0004579200000000, 0.0000491200000000 ] - [ -0.0082070800000000, -0.0080377600000000, 0.0000042800000000 ] - [ -0.0003079000000000, 0.0004590800000000, -0.0000468900000000 ] - [ -0.0082742600000000, 0.0079963400000000, -0.0000041600000000 ] - [ 0.0013763700000000, -0.0026730600000000, 0.0148151000000000 ] - [ 0.0014255800000000, -0.0006506900000000, -0.0069690400000000 ] - [ 0.0003232300000000, -0.0000009000000000, -0.0000041700000000 ] - [ 0.0579308200000000, 0.0004098700000000, -0.0000011900000000 ] - [ -0.0015341900000000, -0.0026172000000000, 0.0283356400000000 ] - [ 0.0040811800000000, 0.0092278000000000, 0.0406128700000000 ] - [ 0.0000705800000000, 0.0006530400000000, 0.0032167700000000 ] - [ 0.0001991900000000, -0.0001708900000000, 0.0027737200000000 ] - [ -0.0007342500000000, 0.0008649300000000, -0.0052069400000000 ] - [ 0.0004446300000000, -0.0009882800000000, 0.0026959600000000 ] - [ -0.0002737200000000, 0.0000175400000000, 0.0022361800000000 ] - [ 0.0036521200000000, -0.0093212600000000, 0.0408655100000000 ] - [ -0.0011490300000000, 0.0023402400000000, 0.0290745100000000 ] - [ -0.0006308900000000, -0.0003735000000000, -0.0057220500000000 ] - [ -0.2751637200000000, -0.0016790200000000, 0.0000524400000000 ] - [ -0.0012936100000000, 0.0000002300000000, 0.0000017200000000 ] - [ 0.0115211900000000, 0.0013427500000000, -0.0693576700000000 ] - [ 0.0113629000000000, -0.0008814200000000, -0.0695284100000000 ]- atom: 51 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0392059800000000, -0.0017942800000000, 0.0531860300000000 ] - [ -0.0367126000000000, 0.0020939100000000, 0.0522869500000000 ] - [ 0.0211568800000000, -0.0330562300000000, 0.0531860300000000 ] - [ 0.0180490900000000, 0.0348505200000000, 0.0531860300000000 ] - [ 0.0042378900000000, -0.0053255000000000, -0.0210749800000000 ] - [ 0.0024930700000000, 0.0063328700000000, -0.0210749800000000 ] - [ -0.0067309600000000, -0.0010073700000000, -0.0210749800000000 ] - [ 0.0041066500000000, 0.0050896900000000, -0.0210554900000000 ] - [ 0.0023544700000000, -0.0061013100000000, -0.0210554900000000 ] - [ 0.0165429200000000, -0.0328410100000000, 0.0522869500000000 ] - [ 0.0201696900000000, 0.0307470900000000, 0.0522869500000000 ] - [ -0.0064611200000000, 0.0010116200000000, -0.0210554900000000 ] - [ 0.0000651800000000, 0.0002396900000000, -0.0281738300000000 ] - [ -0.0002401700000000, -0.0000634000000000, -0.0281738300000000 ] - [ 0.0001749900000000, -0.0001762900000000, -0.0281738300000000 ] - [ -0.0007141900000000, 0.0007180000000000, -0.0281627700000000 ] - [ -0.0006347300000000, -0.0004222800000000, -0.0048318800000000 ] - [ 0.0010162000000000, -0.0008930600000000, -0.0048634300000000 ] - [ -0.0012815200000000, -0.0004335200000000, -0.0048634300000000 ] - [ 0.0006830700000000, -0.0003385500000000, -0.0048318800000000 ] - [ -0.0000483400000000, 0.0007608300000000, -0.0048318800000000 ] - [ -0.0001635600000000, 0.0008506700000000, -0.0045167800000000 ] - [ 0.0008184800000000, -0.0002836800000000, -0.0045167800000000 ] - [ -0.0006549200000000, -0.0005669800000000, -0.0045167800000000 ] - [ -0.0011571000000000, -0.0001987300000000, -0.0051444400000000 ] - [ 0.0004064500000000, 0.0011014400000000, -0.0051444400000000 ] - [ 0.0002653200000000, 0.0013265900000000, -0.0048634300000000 ] - [ 0.0007506500000000, -0.0009027200000000, -0.0051444400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0057733100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0047516700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0056340800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0049038400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0083336100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000325000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0084021600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001765200000000 ] - [ 0.0009789000000000, 0.0002595100000000, -0.0281627700000000 ] - [ -0.0002647100000000, -0.0009775000000000, -0.0281627700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0211822400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0984553800000000 ] - [ 0.0017243400000000, -0.0124744100000000, 0.0400181000000000 ] - [ 0.0099409800000000, 0.0077305300000000, 0.0400181000000000 ] - [ 0.0003868700000000, 0.0019471400000000, 0.0341242900000000 ] - [ -0.0018797100000000, -0.0006385300000000, 0.0341242900000000 ] - [ 0.0014928400000000, -0.0013086100000000, 0.0341242900000000 ] - [ 0.0007683700000000, -0.0022733000000000, 0.0336158700000000 ] - [ -0.0023529200000000, 0.0004712200000000, 0.0336158700000000 ] - [ 0.0093828600000000, -0.0077765700000000, 0.0405335800000000 ] - [ 0.0020432800000000, 0.0120140900000000, 0.0405335800000000 ] - [ 0.0015845500000000, 0.0018020800000000, 0.0336158700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.3356076000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0426467200000000 ] - [ -0.0114261400000000, -0.0042375100000000, 0.0405335800000000 ] - [ -0.0116653300000000, 0.0047438800000000, 0.0400181000000000 ]