# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ecffa01a-13eb-4817-b4d2-920fa7b0a40b/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 TmSeClO3 / Pnma (62) / materials id 558516](https://mdr.nims.go.jp/datasets/42f8ee1e-12dd-4dcc-9cbf-547a78c57b4d) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 7.084509390000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.825325070000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.677264290000000 ] # c points: - symbol: Tm # 1 coordinates: [ 0.400210930000000, 0.750000000000000, 0.039507920000000 ] mass: 168.934210 - symbol: Tm # 2 coordinates: [ 0.900210930000000, 0.750000000000000, 0.460492080000000 ] mass: 168.934210 - symbol: Tm # 3 coordinates: [ 0.599789070000000, 0.250000000000000, 0.960492080000000 ] mass: 168.934210 - symbol: Tm # 4 coordinates: [ 0.099789070000000, 0.250000000000000, 0.539507920000000 ] mass: 168.934210 - symbol: Se # 5 coordinates: [ 0.297521030000000, 0.750000000000000, 0.632981820000000 ] mass: 78.960000 - symbol: Se # 6 coordinates: [ 0.797521030000000, 0.750000000000000, 0.867018180000000 ] mass: 78.960000 - symbol: Se # 7 coordinates: [ 0.702478970000000, 0.250000000000000, 0.367018180000000 ] mass: 78.960000 - symbol: Se # 8 coordinates: [ 0.202478970000000, 0.250000000000000, 0.132981820000000 ] mass: 78.960000 - symbol: Cl # 9 coordinates: [ 0.060540540000000, 0.750000000000000, 0.181900830000000 ] mass: 35.453000 - symbol: Cl # 10 coordinates: [ 0.439459460000000, 0.250000000000000, 0.681900830000000 ] mass: 35.453000 - symbol: Cl # 11 coordinates: [ 0.560540540000000, 0.750000000000000, 0.318099170000000 ] mass: 35.453000 - symbol: Cl # 12 coordinates: [ 0.939459460000000, 0.250000000000000, 0.818099170000000 ] mass: 35.453000 - symbol: O # 13 coordinates: [ 0.250171170000000, 0.750000000000000, 0.823840420000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.142860880000000, 0.570502120000000, 0.565893900000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.142860880000000, 0.929497880000000, 0.565893900000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.249828830000000, 0.250000000000000, 0.323840420000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.357139120000000, 0.070502120000000, 0.065893900000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.357139120000000, 0.429497880000000, 0.065893900000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.749828830000000, 0.250000000000000, 0.176159580000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.642860880000000, 0.929497880000000, 0.934106100000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.750171170000000, 0.750000000000000, 0.676159580000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.857139120000000, 0.429497880000000, 0.434106100000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.857139120000000, 0.070502120000000, 0.434106100000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.642860880000000, 0.570502120000000, 0.934106100000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.141153034733997, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.146513168199914, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.115243695083995 ] # c*unit_cell: lattice: - [ 7.084509390000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.825325070000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.677264290000000 ] # c points: - symbol: Tm # 1 coordinates: [ 0.400210930000000, 0.750000000000000, 0.039507920000000 ] mass: 168.934210 reduced_to: 1 - symbol: Tm # 2 coordinates: [ 0.900210930000000, 0.750000000000000, 0.460492080000000 ] mass: 168.934210 reduced_to: 2 - symbol: Tm # 3 coordinates: [ 0.599789070000000, 0.250000000000000, 0.960492080000000 ] mass: 168.934210 reduced_to: 3 - symbol: Tm # 4 coordinates: [ 0.099789070000000, 0.250000000000000, 0.539507920000000 ] mass: 168.934210 reduced_to: 4 - symbol: Se # 5 coordinates: [ 0.297521030000000, 0.750000000000000, 0.632981820000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 6 coordinates: [ 0.797521030000000, 0.750000000000000, 0.867018180000000 ] mass: 78.960000 reduced_to: 6 - symbol: Se # 7 coordinates: [ 0.702478970000000, 0.250000000000000, 0.367018180000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 8 coordinates: [ 0.202478970000000, 0.250000000000000, 0.132981820000000 ] mass: 78.960000 reduced_to: 8 - symbol: Cl # 9 coordinates: [ 0.060540540000000, 0.750000000000000, 0.181900830000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 10 coordinates: [ 0.439459460000000, 0.250000000000000, 0.681900830000000 ] mass: 35.453000 reduced_to: 10 - symbol: Cl # 11 coordinates: [ 0.560540540000000, 0.750000000000000, 0.318099170000000 ] mass: 35.453000 reduced_to: 11 - symbol: Cl # 12 coordinates: [ 0.939459460000000, 0.250000000000000, 0.818099170000000 ] mass: 35.453000 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.250171170000000, 0.750000000000000, 0.823840420000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.142860880000000, 0.570502120000000, 0.565893900000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.142860880000000, 0.929497880000000, 0.565893900000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.249828830000000, 0.250000000000000, 0.323840420000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.357139120000000, 0.070502120000000, 0.065893900000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.357139120000000, 0.429497880000000, 0.065893900000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.749828830000000, 0.250000000000000, 0.176159580000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.642860880000000, 0.929497880000000, 0.934106100000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.750171170000000, 0.750000000000000, 0.676159580000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.857139120000000, 0.429497880000000, 0.434106100000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.857139120000000, 0.070502120000000, 0.434106100000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.642860880000000, 0.570502120000000, 0.934106100000000 ] mass: 15.999400 reduced_to: 24supercell: lattice: - [ 14.169018780000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.650650140000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.677264290000000 ] # c points: - symbol: Tm # 1 coordinates: [ 0.200105465000000, 0.375000000000000, 0.039507920000000 ] mass: 168.934210 reduced_to: 1 - symbol: Tm # 2 coordinates: [ 0.700105465000000, 0.375000000000000, 0.039507920000000 ] mass: 168.934210 reduced_to: 1 - symbol: Tm # 3 coordinates: [ 0.200105465000000, 0.875000000000000, 0.039507920000000 ] mass: 168.934210 reduced_to: 1 - symbol: Tm # 4 coordinates: [ 0.700105465000000, 0.875000000000000, 0.039507920000000 ] mass: 168.934210 reduced_to: 1 - symbol: Tm # 5 coordinates: [ 0.450105465000000, 0.375000000000000, 0.460492080000000 ] mass: 168.934210 reduced_to: 5 - symbol: Tm # 6 coordinates: [ 0.950105465000000, 0.375000000000000, 0.460492080000000 ] mass: 168.934210 reduced_to: 5 - symbol: Tm # 7 coordinates: [ 0.450105465000000, 0.875000000000000, 0.460492080000000 ] mass: 168.934210 reduced_to: 5 - symbol: Tm # 8 coordinates: [ 0.950105465000000, 0.875000000000000, 0.460492080000000 ] mass: 168.934210 reduced_to: 5 - symbol: Tm # 9 coordinates: [ 0.299894535000000, 0.125000000000000, 0.960492080000000 ] mass: 168.934210 reduced_to: 9 - symbol: Tm # 10 coordinates: [ 0.799894535000000, 0.125000000000000, 0.960492080000000 ] mass: 168.934210 reduced_to: 9 - symbol: Tm # 11 coordinates: [ 0.299894535000000, 0.625000000000000, 0.960492080000000 ] mass: 168.934210 reduced_to: 9 - symbol: Tm # 12 coordinates: [ 0.799894535000000, 0.625000000000000, 0.960492080000000 ] mass: 168.934210 reduced_to: 9 - symbol: Tm # 13 coordinates: [ 0.049894535000000, 0.125000000000000, 0.539507920000000 ] mass: 168.934210 reduced_to: 13 - symbol: Tm # 14 coordinates: [ 0.549894535000000, 0.125000000000000, 0.539507920000000 ] mass: 168.934210 reduced_to: 13 - symbol: Tm # 15 coordinates: [ 0.049894535000000, 0.625000000000000, 0.539507920000000 ] mass: 168.934210 reduced_to: 13 - symbol: Tm # 16 coordinates: [ 0.549894535000000, 0.625000000000000, 0.539507920000000 ] mass: 168.934210 reduced_to: 13 - symbol: Se # 17 coordinates: [ 0.148760515000000, 0.375000000000000, 0.632981820000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 18 coordinates: [ 0.648760515000000, 0.375000000000000, 0.632981820000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 19 coordinates: [ 0.148760515000000, 0.875000000000000, 0.632981820000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 20 coordinates: [ 0.648760515000000, 0.875000000000000, 0.632981820000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 21 coordinates: [ 0.398760515000000, 0.375000000000000, 0.867018180000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 22 coordinates: [ 0.898760515000000, 0.375000000000000, 0.867018180000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 23 coordinates: [ 0.398760515000000, 0.875000000000000, 0.867018180000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 24 coordinates: [ 0.898760515000000, 0.875000000000000, 0.867018180000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 25 coordinates: [ 0.351239485000000, 0.125000000000000, 0.367018180000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 26 coordinates: [ 0.851239485000000, 0.125000000000000, 0.367018180000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 27 coordinates: [ 0.351239485000000, 0.625000000000000, 0.367018180000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 28 coordinates: [ 0.851239485000000, 0.625000000000000, 0.367018180000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 29 coordinates: [ 0.101239485000000, 0.125000000000000, 0.132981820000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 30 coordinates: [ 0.601239485000000, 0.125000000000000, 0.132981820000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 31 coordinates: [ 0.101239485000000, 0.625000000000000, 0.132981820000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 32 coordinates: [ 0.601239485000000, 0.625000000000000, 0.132981820000000 ] mass: 78.960000 reduced_to: 29 - symbol: Cl # 33 coordinates: [ 0.030270270000000, 0.375000000000000, 0.181900830000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 34 coordinates: [ 0.530270270000000, 0.375000000000000, 0.181900830000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 35 coordinates: [ 0.030270270000000, 0.875000000000000, 0.181900830000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 36 coordinates: [ 0.530270270000000, 0.875000000000000, 0.181900830000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 37 coordinates: [ 0.219729730000000, 0.125000000000000, 0.681900830000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 38 coordinates: [ 0.719729730000000, 0.125000000000000, 0.681900830000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 39 coordinates: [ 0.219729730000000, 0.625000000000000, 0.681900830000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 40 coordinates: [ 0.719729730000000, 0.625000000000000, 0.681900830000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 41 coordinates: [ 0.280270270000000, 0.375000000000000, 0.318099170000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 42 coordinates: [ 0.780270270000000, 0.375000000000000, 0.318099170000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 43 coordinates: [ 0.280270270000000, 0.875000000000000, 0.318099170000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 44 coordinates: [ 0.780270270000000, 0.875000000000000, 0.318099170000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 45 coordinates: [ 0.469729730000000, 0.125000000000000, 0.818099170000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 46 coordinates: [ 0.969729730000000, 0.125000000000000, 0.818099170000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 47 coordinates: [ 0.469729730000000, 0.625000000000000, 0.818099170000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 48 coordinates: [ 0.969729730000000, 0.625000000000000, 0.818099170000000 ] mass: 35.453000 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.125085585000000, 0.375000000000000, 0.823840420000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.625085585000000, 0.375000000000000, 0.823840420000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.125085585000000, 0.875000000000000, 0.823840420000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.625085585000000, 0.875000000000000, 0.823840420000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.071430440000000, 0.285251060000000, 0.565893900000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.571430440000000, 0.285251060000000, 0.565893900000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.071430440000000, 0.785251060000000, 0.565893900000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.571430440000000, 0.785251060000000, 0.565893900000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.071430440000000, 0.464748940000000, 0.565893900000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.571430440000000, 0.464748940000000, 0.565893900000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.071430440000000, 0.964748940000000, 0.565893900000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.571430440000000, 0.964748940000000, 0.565893900000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.124914415000000, 0.125000000000000, 0.323840420000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.624914415000000, 0.125000000000000, 0.323840420000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.124914415000000, 0.625000000000000, 0.323840420000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.624914415000000, 0.625000000000000, 0.323840420000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.178569560000000, 0.035251060000000, 0.065893900000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.678569560000000, 0.035251060000000, 0.065893900000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.178569560000000, 0.535251060000000, 0.065893900000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.678569560000000, 0.535251060000000, 0.065893900000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.178569560000000, 0.214748940000000, 0.065893900000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.678569560000000, 0.214748940000000, 0.065893900000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.178569560000000, 0.714748940000000, 0.065893900000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.678569560000000, 0.714748940000000, 0.065893900000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.374914415000000, 0.125000000000000, 0.176159580000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.874914415000000, 0.125000000000000, 0.176159580000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.374914415000000, 0.625000000000000, 0.176159580000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.874914415000000, 0.625000000000000, 0.176159580000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.321430440000000, 0.464748940000000, 0.934106100000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.821430440000000, 0.464748940000000, 0.934106100000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.321430440000000, 0.964748940000000, 0.934106100000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.821430440000000, 0.964748940000000, 0.934106100000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 81 coordinates: [ 0.375085585000000, 0.375000000000000, 0.676159580000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.875085585000000, 0.375000000000000, 0.676159580000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 83 coordinates: [ 0.375085585000000, 0.875000000000000, 0.676159580000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 84 coordinates: [ 0.875085585000000, 0.875000000000000, 0.676159580000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 85 coordinates: [ 0.428569560000000, 0.214748940000000, 0.434106100000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 86 coordinates: [ 0.928569560000000, 0.214748940000000, 0.434106100000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 87 coordinates: [ 0.428569560000000, 0.714748940000000, 0.434106100000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 88 coordinates: [ 0.928569560000000, 0.714748940000000, 0.434106100000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 89 coordinates: [ 0.428569560000000, 0.035251060000000, 0.434106100000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.928569560000000, 0.035251060000000, 0.434106100000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 91 coordinates: [ 0.428569560000000, 0.535251060000000, 0.434106100000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 92 coordinates: [ 0.928569560000000, 0.535251060000000, 0.434106100000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 93 coordinates: [ 0.321430440000000, 0.285251060000000, 0.934106100000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 94 coordinates: [ 0.821430440000000, 0.285251060000000, 0.934106100000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 95 coordinates: [ 0.321430440000000, 0.785251060000000, 0.934106100000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 96 coordinates: [ 0.821430440000000, 0.785251060000000, 0.934106100000000 ] mass: 15.999400 reduced_to: 93born_effective_charge:- # 1 (Tm) - [ 3.768216010000000, 0.000000000000000, 0.229088360000000 ] - [ 0.000000000000000, 4.138893120000000, 0.000000000000000 ] - [ 0.121245380000000, 0.000000000000000, 4.408169660000000 ]- # 2 (Tm) - [ 3.768216010000000, 0.000000000000000, -0.229088360000000 ] - [ 0.000000000000000, 4.138893120000000, 0.000000000000000 ] - [ -0.121245380000000, 0.000000000000000, 4.408169660000000 ]- # 3 (Tm) - [ 3.768216010000000, 0.000000000000000, 0.229088360000000 ] - [ 0.000000000000000, 4.138893120000000, 0.000000000000000 ] - [ 0.121245380000000, 0.000000000000000, 4.408169660000000 ]- # 4 (Tm) - [ 3.768216010000000, 0.000000000000000, -0.229088360000000 ] - [ 0.000000000000000, 4.138893120000000, 0.000000000000000 ] - [ -0.121245380000000, 0.000000000000000, 4.408169660000000 ]- # 5 (Se) - [ 2.343304780000000, 0.000000000000000, 0.687751860000000 ] - [ 0.000000000000000, 3.044837680000000, 0.000000000000000 ] - [ 0.538162910000000, 0.000000000000000, 3.539429630000000 ]- # 6 (Se) - [ 2.343304780000000, 0.000000000000000, -0.687751860000000 ] - [ 0.000000000000000, 3.044837680000000, 0.000000000000000 ] - [ -0.538162910000000, 0.000000000000000, 3.539429630000000 ]- # 7 (Se) - [ 2.343304780000000, 0.000000000000000, 0.687751860000000 ] - [ 0.000000000000000, 3.044837680000000, 0.000000000000000 ] - [ 0.538162910000000, 0.000000000000000, 3.539429630000000 ]- # 8 (Se) - [ 2.343304780000000, 0.000000000000000, -0.687751860000000 ] - [ 0.000000000000000, 3.044837680000000, 0.000000000000000 ] - [ -0.538162910000000, 0.000000000000000, 3.539429630000000 ]- # 9 (Cl) - [ -1.447543960000000, 0.000000000000000, 0.521499130000000 ] - [ 0.000000000000000, -0.812648640000000, 0.000000000000000 ] - [ 0.557879910000000, 0.000000000000000, -1.633773970000000 ]- # 10 (Cl) - [ -1.447543960000000, 0.000000000000000, -0.521499130000000 ] - [ 0.000000000000000, -0.812648640000000, 0.000000000000000 ] - [ -0.557879910000000, 0.000000000000000, -1.633773970000000 ]- # 11 (Cl) - [ -1.447543960000000, 0.000000000000000, -0.521499130000000 ] - [ 0.000000000000000, -0.812648640000000, 0.000000000000000 ] - [ -0.557879910000000, 0.000000000000000, -1.633773970000000 ]- # 12 (Cl) - [ -1.447543960000000, 0.000000000000000, 0.521499130000000 ] - [ 0.000000000000000, -0.812648640000000, 0.000000000000000 ] - [ 0.557879910000000, 0.000000000000000, -1.633773970000000 ]- # 13 (O) - [ -1.168411370000000, 0.000000000000000, -0.935323130000000 ] - [ 0.000000000000000, -0.792731280000000, 0.000000000000000 ] - [ -0.114353050000000, 0.000000000000000, -3.719288150000000 ]- # 14 (O) - [ -1.747782720000000, -0.238599940000000, -0.402690140000000 ] - [ -0.768492160000000, -2.789175440000000, -0.299315810000000 ] - [ -0.840736050000000, -0.528070290000000, -1.297268590000000 ]- # 15 (O) - [ -1.747782720000000, 0.238599940000000, -0.402690140000000 ] - [ 0.768492160000000, -2.789175440000000, 0.299315810000000 ] - [ -0.840736050000000, 0.528070290000000, -1.297268590000000 ]- # 16 (O) - [ -1.168411370000000, 0.000000000000000, 0.935323130000000 ] - [ 0.000000000000000, -0.792731280000000, 0.000000000000000 ] - [ 0.114353050000000, 0.000000000000000, -3.719288150000000 ]- # 17 (O) - [ -1.747782720000000, 0.238599940000000, 0.402690140000000 ] - [ 0.768492160000000, -2.789175440000000, -0.299315810000000 ] - [ 0.840736050000000, -0.528070290000000, -1.297268590000000 ]- # 18 (O) - [ -1.747782720000000, -0.238599940000000, 0.402690140000000 ] - [ -0.768492160000000, -2.789175440000000, 0.299315810000000 ] - [ 0.840736050000000, 0.528070290000000, -1.297268590000000 ]- # 19 (O) - [ -1.168411370000000, 0.000000000000000, -0.935323130000000 ] - [ 0.000000000000000, -0.792731280000000, 0.000000000000000 ] - [ -0.114353050000000, 0.000000000000000, -3.719288150000000 ]- # 20 (O) - [ -1.747782720000000, 0.238599940000000, 0.402690140000000 ] - [ 0.768492160000000, -2.789175440000000, -0.299315810000000 ] - [ 0.840736050000000, -0.528070290000000, -1.297268590000000 ]- # 21 (O) - [ -1.168411370000000, 0.000000000000000, 0.935323130000000 ] - [ 0.000000000000000, -0.792731280000000, 0.000000000000000 ] - [ 0.114353050000000, 0.000000000000000, -3.719288150000000 ]- # 22 (O) - [ -1.747782720000000, -0.238599940000000, -0.402690140000000 ] - [ -0.768492160000000, -2.789175440000000, -0.299315810000000 ] - [ -0.840736050000000, -0.528070290000000, -1.297268590000000 ]- # 23 (O) - [ -1.747782720000000, 0.238599940000000, -0.402690140000000 ] - [ 0.768492160000000, -2.789175440000000, 0.299315810000000 ] - [ -0.840736050000000, 0.528070290000000, -1.297268590000000 ]- # 24 (O) - [ -1.747782720000000, -0.238599940000000, 0.402690140000000 ] - [ -0.768492160000000, -2.789175440000000, 0.299315810000000 ] - [ 0.840736050000000, 0.528070290000000, -1.297268590000000 ]dielectric_constant: - [ 3.337780220000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.523356660000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.768580990000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.1132448100000000, 0.0000000000000000, -0.0027240400000000 ] - [ 0.0211462600000000, 0.0000000000000000, -0.0059911800000000 ] - [ 0.0097994100000000, 0.0000000000000000, -0.0059039800000000 ] - [ 0.0151036400000000, 0.0000000000000000, -0.0059434800000000 ] - [ 0.0210989500000000, 0.0000000000000000, 0.0038338200000000 ] - [ 0.0210974700000000, 0.0000000000000000, -0.0036369100000000 ] - [ 0.0129467300000000, 0.0000000000000000, 0.0059579700000000 ] - [ 0.0129584200000000, 0.0000000000000000, 0.0061254700000000 ] - [ -0.0211040700000000, -0.0150474800000000, 0.0076041900000000 ] - [ -0.0090561400000000, 0.0020444900000000, 0.0066264700000000 ] - [ -0.0211040700000000, 0.0150474800000000, 0.0076041900000000 ] - [ -0.0090561400000000, -0.0020444900000000, 0.0066264700000000 ] - [ -0.0152970200000000, 0.0048963700000000, -0.0067480400000000 ] - [ -0.0094011500000000, -0.0015550200000000, -0.0070468200000000 ] - [ -0.0152970200000000, -0.0048963700000000, -0.0067480400000000 ] - [ -0.0094011500000000, 0.0015550200000000, -0.0070468200000000 ] - [ -0.0112985100000000, 0.0000000000000000, 0.0134523100000000 ] - [ -0.0023052600000000, 0.0000000000000000, -0.0037868100000000 ] - [ -0.0083875700000000, 0.0000000000000000, -0.0046673500000000 ] - [ -0.0051637900000000, 0.0000000000000000, -0.0034910200000000 ] - [ 0.0257401700000000, 0.0000000000000000, -0.0229067000000000 ] - [ 0.0016838300000000, 0.0000000000000000, 0.0053972800000000 ] - [ -0.0068676300000000, 0.0000000000000000, 0.0040423400000000 ] - [ -0.0062086700000000, 0.0000000000000000, 0.0037501400000000 ] - [ 0.0052749200000000, -0.0034687300000000, 0.0055863400000000 ] - [ 0.0089902000000000, 0.0026989700000000, 0.0045161100000000 ] - [ 0.0052749200000000, 0.0034687300000000, 0.0055863400000000 ] - [ 0.0089902000000000, -0.0026989700000000, 0.0045161100000000 ] - [ 0.0064848800000000, 0.0099483400000000, -0.0044979400000000 ] - [ 0.0092048200000000, -0.0006602200000000, -0.0045855100000000 ] - [ 0.0064848800000000, -0.0099483400000000, -0.0044979400000000 ] - [ 0.0092048200000000, 0.0006602200000000, -0.0045855100000000 ] - [ 0.0193613800000000, 0.0000000000000000, -0.0071216900000000 ] - [ -0.0001256300000000, 0.0000000000000000, -0.0033223000000000 ] - [ 0.0038030000000000, 0.0000000000000000, -0.0038530900000000 ] - [ 0.0028093500000000, 0.0000000000000000, -0.0034050600000000 ] - [ -0.0006682800000000, 0.0000183600000000, -0.0023592000000000 ] - [ -0.0048738100000000, -0.0000098500000000, -0.0042064000000000 ] - [ -0.0006682800000000, -0.0000183600000000, -0.0023592000000000 ] - [ -0.0048738100000000, 0.0000098500000000, -0.0042064000000000 ] - [ 0.0103096100000000, 0.0000000000000000, 0.0110820700000000 ] - [ 0.0000037300000000, 0.0000000000000000, 0.0030077200000000 ] - [ 0.0041607300000000, 0.0000000000000000, 0.0040016900000000 ] - [ 0.0026962500000000, 0.0000000000000000, 0.0033902900000000 ] - [ -0.0043938300000000, 0.0018220000000000, 0.0043840800000000 ] - [ -0.0039052300000000, -0.0008974100000000, 0.0036292800000000 ] - [ -0.0043938300000000, -0.0018220000000000, 0.0043840800000000 ] - [ -0.0039052300000000, 0.0008974100000000, 0.0036292800000000 ] - [ 0.0223464600000000, 0.0000000000000000, 0.0152114200000000 ] - [ -0.0036473800000000, 0.0000000000000000, -0.0019050300000000 ] - [ 0.0000178800000000, 0.0000000000000000, -0.0004618900000000 ] - [ -0.0012687700000000, 0.0000000000000000, -0.0017307500000000 ] - [ 0.0117598800000000, -0.0021904100000000, 0.0056205300000000 ] - [ 0.0105637800000000, 0.0025839000000000, 0.0069881600000000 ] - [ 0.0144423800000000, 0.0029201400000000, 0.0077878600000000 ] - [ 0.0122993400000000, 0.0013963700000000, 0.0072790600000000 ] - [ 0.0117598800000000, 0.0021904100000000, 0.0056205300000000 ] - [ 0.0105637800000000, -0.0025839000000000, 0.0069881600000000 ] - [ 0.0144423800000000, -0.0029201400000000, 0.0077878600000000 ] - [ 0.0122993400000000, -0.0013963700000000, 0.0072790600000000 ] - [ 0.0016586500000000, -0.0012929800000000, -0.0011930500000000 ] - [ -0.0005797800000000, 0.0002082000000000, -0.0000929000000000 ] - [ 0.0016586500000000, 0.0012929800000000, -0.0011930500000000 ] - [ -0.0005797800000000, -0.0002082000000000, -0.0000929000000000 ] - [ -0.0095744700000000, -0.0004202600000000, 0.0061025000000000 ] - [ -0.0150065600000000, 0.0023723200000000, 0.0077933200000000 ] - [ -0.0016110400000000, -0.0027159100000000, 0.0038578200000000 ] - [ -0.0156841800000000, 0.0023383200000000, 0.0079286900000000 ] - [ -0.0016110400000000, 0.0027159100000000, 0.0038578200000000 ] - [ -0.0156841800000000, -0.0023383200000000, 0.0079286900000000 ] - [ -0.0095744700000000, 0.0004202600000000, 0.0061025000000000 ] - [ -0.0150065600000000, -0.0023723200000000, 0.0077933200000000 ] - [ 0.0012954600000000, 0.0017740900000000, -0.0005215400000000 ] - [ -0.0003749300000000, -0.0008282000000000, 0.0002313600000000 ] - [ 0.0012954600000000, -0.0017740900000000, -0.0005215400000000 ] - [ -0.0003749300000000, 0.0008282000000000, 0.0002313600000000 ] - [ 0.0295652300000000, 0.0026216800000000, -0.0129632700000000 ] - [ 0.0092149300000000, -0.0002415200000000, -0.0066790000000000 ] - [ 0.0140238100000000, -0.0009556300000000, -0.0074601800000000 ] - [ 0.0124676300000000, -0.0024327200000000, -0.0072456900000000 ] - [ -0.0012419800000000, 0.0000000000000000, 0.0151997200000000 ] - [ -0.0036311500000000, 0.0000000000000000, 0.0026096500000000 ] - [ -0.0003002700000000, 0.0000000000000000, 0.0011236400000000 ] - [ -0.0009407000000000, 0.0000000000000000, 0.0012894500000000 ] - [ -0.0138477000000000, 0.0008561100000000, -0.0073886200000000 ] - [ -0.0157057200000000, -0.0060715500000000, -0.0070319800000000 ] - [ -0.0141702400000000, -0.0036105800000000, -0.0078919100000000 ] - [ -0.0132173200000000, -0.0006170500000000, -0.0073355500000000 ] - [ -0.0141702400000000, 0.0036105800000000, -0.0078919100000000 ] - [ -0.0132173200000000, 0.0006170500000000, -0.0073355500000000 ] - [ -0.0138477000000000, -0.0008561100000000, -0.0073886200000000 ] - [ -0.0157057200000000, 0.0060715500000000, -0.0070319800000000 ] - [ 0.0295652300000000, -0.0026216800000000, -0.0129632700000000 ] - [ 0.0092149300000000, 0.0002415200000000, -0.0066790000000000 ] - [ 0.0140238100000000, 0.0009556300000000, -0.0074601800000000 ] - [ 0.0124676300000000, 0.0024327200000000, -0.0072456900000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.1375553000000000, 0.0000000000000000, -0.0082025100000000 ] - [ 0.0045531300000000, 0.0000000000000000, -0.0064131300000000 ] - [ 0.0158818300000000, 0.0000000000000000, -0.0064934300000000 ] - [ 0.0105901400000000, 0.0000000000000000, -0.0064618400000000 ] - [ 0.0045811800000000, 0.0000000000000000, 0.0085614100000000 ] - [ 0.0045759200000000, 0.0000000000000000, 0.0160950100000000 ] - [ 0.0127341600000000, 0.0000000000000000, 0.0064469200000000 ] - [ 0.0127472500000000, 0.0000000000000000, 0.0062755800000000 ] - [ -0.0046821500000000, 0.0150008800000000, 0.0048256400000000 ] - [ -0.0166298500000000, -0.0020606300000000, 0.0057795200000000 ] - [ -0.0046821500000000, -0.0150008800000000, 0.0048256400000000 ] - [ -0.0166298500000000, 0.0020606300000000, 0.0057795200000000 ] - [ -0.0103729000000000, -0.0049064600000000, -0.0056760300000000 ] - [ -0.0162971100000000, 0.0015443200000000, -0.0053590500000000 ] - [ -0.0103729000000000, 0.0049064600000000, -0.0056760300000000 ] - [ -0.0162971100000000, -0.0015443200000000, -0.0053590500000000 ] - [ -0.0019822800000000, 0.0000000000000000, -0.0215368400000000 ] - [ -0.0110458500000000, 0.0000000000000000, -0.0042631000000000 ] - [ -0.0049628100000000, 0.0000000000000000, -0.0033642100000000 ] - [ -0.0081886500000000, 0.0000000000000000, -0.0045483600000000 ] - [ -0.0386821300000000, 0.0000000000000000, 0.0305794700000000 ] - [ -0.0150775500000000, 0.0000000000000000, 0.0026200900000000 ] - [ -0.0064892300000000, 0.0000000000000000, 0.0040018400000000 ] - [ -0.0071337400000000, 0.0000000000000000, 0.0042857900000000 ] - [ 0.0080552200000000, 0.0034622300000000, 0.0024533700000000 ] - [ 0.0043636500000000, -0.0027134600000000, 0.0035244200000000 ] - [ 0.0080552200000000, -0.0034622300000000, 0.0024533700000000 ] - [ 0.0043636500000000, 0.0027134600000000, 0.0035244200000000 ] - [ 0.0069784800000000, -0.0098972100000000, -0.0035985700000000 ] - [ 0.0041450600000000, 0.0006494600000000, -0.0034524300000000 ] - [ 0.0069784800000000, 0.0098972100000000, -0.0035985700000000 ] - [ 0.0041450600000000, -0.0006494600000000, -0.0034524300000000 ] - [ -0.0136387800000000, 0.0000000000000000, 0.0003681200000000 ] - [ 0.0068469000000000, 0.0000000000000000, -0.0040055000000000 ] - [ 0.0029135500000000, 0.0000000000000000, -0.0034563800000000 ] - [ 0.0039154500000000, 0.0000000000000000, -0.0039081700000000 ] - [ -0.0060545800000000, -0.0000130600000000, -0.0049544300000000 ] - [ -0.0018550400000000, 0.0000163300000000, -0.0031060100000000 ] - [ -0.0060545800000000, 0.0000130600000000, -0.0049544300000000 ] - [ -0.0018550400000000, -0.0000163300000000, -0.0031060100000000 ] - [ -0.0035724700000000, 0.0000000000000000, -0.0036015900000000 ] - [ 0.0067211200000000, 0.0000000000000000, 0.0043006400000000 ] - [ 0.0025769100000000, 0.0000000000000000, 0.0033192300000000 ] - [ 0.0040294800000000, 0.0000000000000000, 0.0039249200000000 ] - [ -0.0023247300000000, -0.0018174900000000, 0.0029274900000000 ] - [ -0.0028316500000000, 0.0009063400000000, 0.0036883400000000 ] - [ -0.0023247300000000, 0.0018174900000000, 0.0029274900000000 ] - [ -0.0028316500000000, -0.0009063400000000, 0.0036883400000000 ] - [ -0.0237362500000000, 0.0000000000000000, -0.0179416200000000 ] - [ 0.0024259100000000, 0.0000000000000000, -0.0001555300000000 ] - [ -0.0012316800000000, 0.0000000000000000, -0.0016220300000000 ] - [ 0.0000520500000000, 0.0000000000000000, -0.0003384400000000 ] - [ 0.0148779600000000, 0.0063295300000000, 0.0091831700000000 ] - [ 0.0161044600000000, 0.0015651300000000, 0.0078363300000000 ] - [ 0.0122164800000000, 0.0012217100000000, 0.0070345100000000 ] - [ 0.0143663700000000, 0.0027417000000000, 0.0075443000000000 ] - [ 0.0148779600000000, -0.0063295300000000, 0.0091831700000000 ] - [ 0.0161044600000000, -0.0015651300000000, 0.0078363300000000 ] - [ 0.0122164800000000, -0.0012217100000000, 0.0070345100000000 ] - [ 0.0143663700000000, -0.0027417000000000, 0.0075443000000000 ] - [ -0.0004582900000000, 0.0012878200000000, -0.0008143800000000 ] - [ 0.0017935800000000, -0.0002023400000000, -0.0019823500000000 ] - [ -0.0004582900000000, -0.0012878200000000, -0.0008143800000000 ] - [ 0.0017935800000000, 0.0002023400000000, -0.0019823500000000 ] - [ -0.0170728800000000, 0.0044934900000000, 0.0087107900000000 ] - [ -0.0116657300000000, 0.0017895000000000, 0.0070326100000000 ] - [ -0.0249979000000000, 0.0068643900000000, 0.0109446600000000 ] - [ -0.0109751700000000, 0.0017851300000000, 0.0068906600000000 ] - [ -0.0249979000000000, -0.0068643900000000, 0.0109446600000000 ] - [ -0.0109751700000000, -0.0017851300000000, 0.0068906600000000 ] - [ -0.0170728800000000, -0.0044934900000000, 0.0087107900000000 ] - [ -0.0116657300000000, -0.0017895000000000, 0.0070326100000000 ] - [ -0.0000661400000000, -0.0017623600000000, 0.0025876500000000 ] - [ 0.0015824000000000, 0.0008375800000000, 0.0018343800000000 ] - [ -0.0000661400000000, 0.0017623600000000, 0.0025876500000000 ] - [ 0.0015824000000000, -0.0008375800000000, 0.0018343800000000 ] - [ -0.0019072900000000, -0.0060750200000000, -0.0024225600000000 ] - [ 0.0174532600000000, -0.0039122300000000, -0.0081404100000000 ] - [ 0.0126504100000000, -0.0031849700000000, -0.0073657500000000 ] - [ 0.0141949200000000, -0.0017063300000000, -0.0075783400000000 ] - [ 0.0000261900000000, 0.0000000000000000, -0.0130763200000000 ] - [ 0.0024219100000000, 0.0000000000000000, -0.0005282200000000 ] - [ -0.0009068000000000, 0.0000000000000000, 0.0009452100000000 ] - [ -0.0002739000000000, 0.0000000000000000, 0.0007890400000000 ] - [ -0.0128043800000000, -0.0049915100000000, -0.0074323800000000 ] - [ -0.0109565400000000, 0.0019506200000000, -0.0077959000000000 ] - [ -0.0124858300000000, -0.0005364200000000, -0.0069291600000000 ] - [ -0.0134572300000000, -0.0035335100000000, -0.0074881100000000 ] - [ -0.0124858300000000, 0.0005364200000000, -0.0069291600000000 ] - [ -0.0134572300000000, 0.0035335100000000, -0.0074881100000000 ] - [ -0.0128043800000000, 0.0049915100000000, -0.0074323800000000 ] - [ -0.0109565400000000, -0.0019506200000000, -0.0077959000000000 ] - [ -0.0019072900000000, 0.0060750200000000, -0.0024225600000000 ] - [ 0.0174532600000000, 0.0039122300000000, -0.0081404100000000 ] - [ 0.0126504100000000, 0.0031849700000000, -0.0073657500000000 ] - [ 0.0141949200000000, 0.0017063300000000, -0.0075783400000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0128384000000000, -0.1569177700000000, -0.0063556100000000 ] - [ 0.0128554300000000, -0.0016070000000000, -0.0062016300000000 ] - [ 0.0128574400000000, 0.0141456900000000, -0.0062085500000000 ] - [ 0.0128488900000000, 0.0016740700000000, -0.0062036200000000 ] - [ 0.0128281600000000, -0.0031166600000000, 0.0062059000000000 ] - [ 0.0128794100000000, -0.0031217100000000, 0.0061790500000000 ] - [ 0.0128602500000000, 0.0036633900000000, 0.0062043000000000 ] - [ 0.0128417600000000, 0.0036663000000000, 0.0062112700000000 ] - [ -0.0277759200000000, 0.0159448600000000, 0.0127482200000000 ] - [ -0.0108040300000000, -0.0000374500000000, 0.0061016600000000 ] - [ 0.0022659300000000, 0.0160424400000000, -0.0004389900000000 ] - [ -0.0149115900000000, -0.0000600000000000, 0.0063082500000000 ] - [ -0.0079649900000000, -0.0000034200000000, -0.0101506400000000 ] - [ -0.0143990000000000, -0.0000542100000000, -0.0057202200000000 ] - [ -0.0177728300000000, -0.0000655900000000, -0.0022218900000000 ] - [ -0.0112975100000000, -0.0000734700000000, -0.0066857400000000 ] - [ -0.0066376200000000, -0.0056283400000000, -0.0039156100000000 ] - [ -0.0066756500000000, -0.0014103800000000, -0.0040192500000000 ] - [ -0.0066753400000000, 0.0045927000000000, -0.0040221600000000 ] - [ -0.0066770300000000, 0.0014830000000000, -0.0040194000000000 ] - [ -0.0067462600000000, -0.0281225200000000, 0.0040645700000000 ] - [ -0.0066551100000000, -0.0025118800000000, 0.0040184200000000 ] - [ -0.0066639500000000, 0.0048254200000000, 0.0040112700000000 ] - [ -0.0066815800000000, 0.0024045800000000, 0.0040178500000000 ] - [ 0.0026601600000000, 0.0003802100000000, -0.0010937500000000 ] - [ 0.0076500100000000, -0.0001608900000000, 0.0033198100000000 ] - [ 0.0107189100000000, 0.0003553200000000, 0.0091722300000000 ] - [ 0.0056976800000000, -0.0001896600000000, 0.0047283000000000 ] - [ 0.0197156500000000, 0.0249608200000000, -0.0175930100000000 ] - [ 0.0056540700000000, 0.0000071900000000, -0.0039457600000000 ] - [ -0.0065003600000000, 0.0253000300000000, 0.0096737200000000 ] - [ 0.0077008200000000, -0.0000066200000000, -0.0040949200000000 ] - [ 0.0033423500000000, 0.0061906100000000, -0.0036290900000000 ] - [ 0.0033728800000000, 0.0005931000000000, -0.0036563200000000 ] - [ 0.0033700500000000, -0.0024060700000000, -0.0036581600000000 ] - [ 0.0033626300000000, -0.0004797100000000, -0.0036531800000000 ] - [ -0.0037069000000000, -0.0007892200000000, -0.0055545900000000 ] - [ -0.0034860500000000, 0.0000044700000000, -0.0037148700000000 ] - [ -0.0030249900000000, -0.0007827900000000, -0.0017338100000000 ] - [ -0.0032467700000000, 0.0000044600000000, -0.0035917800000000 ] - [ 0.0033232600000000, 0.0028732000000000, 0.0035566700000000 ] - [ 0.0033578800000000, 0.0004231200000000, 0.0036517300000000 ] - [ 0.0033638000000000, -0.0014086000000000, 0.0036511000000000 ] - [ 0.0033683100000000, -0.0004655700000000, 0.0036551500000000 ] - [ -0.0011384800000000, -0.0002607100000000, 0.0023778800000000 ] - [ -0.0051930500000000, -0.0002283000000000, 0.0034218500000000 ] - [ -0.0056020800000000, -0.0002442500000000, 0.0049346600000000 ] - [ -0.0015264400000000, -0.0002252500000000, 0.0038941100000000 ] - [ -0.0005382400000000, 0.0062044300000000, -0.0009475600000000 ] - [ -0.0006055000000000, 0.0002575700000000, -0.0010310800000000 ] - [ -0.0006040800000000, -0.0016888200000000, -0.0010260800000000 ] - [ -0.0006086400000000, -0.0003859600000000, -0.0010285500000000 ] - [ 0.0141157900000000, 0.0059327500000000, 0.0086965500000000 ] - [ 0.0138806500000000, 0.0033937900000000, 0.0075545700000000 ] - [ 0.0127687500000000, -0.0014838900000000, 0.0067655100000000 ] - [ 0.0127589200000000, 0.0006828200000000, 0.0072875900000000 ] - [ 0.0124852000000000, 0.0018679800000000, 0.0060849500000000 ] - [ 0.0127797600000000, -0.0007322600000000, 0.0072641200000000 ] - [ 0.0138936600000000, -0.0056272800000000, 0.0080515800000000 ] - [ 0.0138942800000000, -0.0034580100000000, 0.0075302600000000 ] - [ -0.0011031100000000, -0.0022555200000000, 0.0120246200000000 ] - [ 0.0009063700000000, 0.0000045600000000, -0.0013117600000000 ] - [ 0.0023327000000000, -0.0022707500000000, -0.0141864500000000 ] - [ 0.0003028300000000, 0.0000054300000000, -0.0007520800000000 ] - [ -0.0089886700000000, -0.0115899600000000, 0.0057689500000000 ] - [ -0.0131588200000000, 0.0011985400000000, 0.0073731000000000 ] - [ -0.0136718900000000, 0.0375302700000000, 0.0101900300000000 ] - [ -0.0134849500000000, 0.0029617400000000, 0.0074487600000000 ] - [ -0.0135170200000000, 0.0304490200000000, 0.0050089800000000 ] - [ -0.0131696800000000, -0.0011786100000000, 0.0073680700000000 ] - [ -0.0176831300000000, -0.0157004800000000, 0.0090483100000000 ] - [ -0.0135014300000000, -0.0029462600000000, 0.0074480900000000 ] - [ 0.0033629500000000, -0.0013678900000000, 0.0054979900000000 ] - [ -0.0009755800000000, 0.0001317700000000, 0.0014346500000000 ] - [ -0.0021758100000000, -0.0013715100000000, -0.0034668400000000 ] - [ 0.0021987600000000, 0.0001370500000000, 0.0006202600000000 ] - [ 0.0123903900000000, 0.0238227500000000, -0.0088391100000000 ] - [ 0.0131125000000000, -0.0006059900000000, -0.0073247700000000 ] - [ 0.0155109800000000, -0.0080803900000000, -0.0083681800000000 ] - [ 0.0134623900000000, -0.0035458700000000, -0.0074980300000000 ] - [ -0.0005989900000000, 0.0030034100000000, 0.0010088700000000 ] - [ -0.0006141900000000, 0.0006453000000000, 0.0010401800000000 ] - [ -0.0006050300000000, -0.0009423900000000, 0.0010380900000000 ] - [ -0.0006022500000000, -0.0006444300000000, 0.0010312600000000 ] - [ -0.0116852400000000, 0.0003001100000000, -0.0065935500000000 ] - [ -0.0140577000000000, -0.0003509300000000, -0.0075315300000000 ] - [ -0.0152723600000000, -0.0042819400000000, -0.0083481800000000 ] - [ -0.0124322800000000, -0.0035501300000000, -0.0074676000000000 ] - [ -0.0113889200000000, -0.0001491600000000, -0.0064741500000000 ] - [ -0.0142098400000000, 0.0005738400000000, -0.0073517400000000 ] - [ -0.0149794000000000, 0.0044731200000000, -0.0082320800000000 ] - [ -0.0126101500000000, 0.0038268100000000, -0.0072901200000000 ] - [ 0.0148624500000000, 0.0274992000000000, -0.0062865700000000 ] - [ 0.0135234600000000, 0.0035128100000000, -0.0074891100000000 ] - [ 0.0111286800000000, -0.0039604600000000, -0.0064414500000000 ] - [ 0.0132008700000000, 0.0005968400000000, -0.0073242000000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0159870700000000, 0.0000000000000000, -0.1342614900000000 ] - [ 0.0130547500000000, 0.0000000000000000, -0.0072986900000000 ] - [ 0.0131344900000000, 0.0000000000000000, -0.0074642800000000 ] - [ 0.0131015200000000, 0.0000000000000000, -0.0063130400000000 ] - [ 0.0227430700000000, 0.0000000000000000, 0.0172637200000000 ] - [ 0.0151904000000000, 0.0000000000000000, 0.0172191400000000 ] - [ 0.0129170500000000, 0.0000000000000000, 0.0067680300000000 ] - [ 0.0130914600000000, 0.0000000000000000, 0.0067652100000000 ] - [ -0.0114752200000000, 0.0066173300000000, 0.0004098700000000 ] - [ -0.0124193800000000, -0.0001069500000000, 0.0056543800000000 ] - [ -0.0114752200000000, -0.0066173300000000, 0.0004098700000000 ] - [ -0.0124193800000000, 0.0001069500000000, 0.0056543800000000 ] - [ -0.0123077400000000, 0.0039449800000000, -0.0027793400000000 ] - [ -0.0119991600000000, -0.0004869200000000, -0.0047301700000000 ] - [ -0.0123077400000000, -0.0039449800000000, -0.0027793400000000 ] - [ -0.0119991600000000, 0.0004869200000000, -0.0047301700000000 ] - [ 0.0004536600000000, 0.0000000000000000, 0.0450612500000000 ] - [ -0.0063114500000000, 0.0000000000000000, -0.0026039300000000 ] - [ -0.0066743800000000, 0.0000000000000000, -0.0042043100000000 ] - [ -0.0065528500000000, 0.0000000000000000, -0.0037586400000000 ] - [ -0.0259916600000000, 0.0000000000000000, 0.0138460000000000 ] - [ -0.0035272400000000, 0.0000000000000000, 0.0009400400000000 ] - [ -0.0067726800000000, 0.0000000000000000, 0.0040569600000000 ] - [ -0.0065426400000000, 0.0000000000000000, 0.0038069700000000 ] - [ 0.0077803300000000, -0.0044264900000000, 0.0045694600000000 ] - [ 0.0065135300000000, -0.0003286800000000, 0.0047606600000000 ] - [ 0.0077803300000000, 0.0044264900000000, 0.0045694600000000 ] - [ 0.0065135300000000, 0.0003286800000000, 0.0047606600000000 ] - [ 0.0051595200000000, -0.0060235300000000, -0.0035621500000000 ] - [ 0.0067933600000000, -0.0001707500000000, -0.0046174500000000 ] - [ 0.0051595200000000, 0.0060235300000000, -0.0035621500000000 ] - [ 0.0067933600000000, 0.0001707500000000, -0.0046174500000000 ] - [ -0.0015196000000000, 0.0000000000000000, -0.0006420900000000 ] - [ 0.0023729600000000, 0.0000000000000000, -0.0023907200000000 ] - [ 0.0035284900000000, 0.0000000000000000, -0.0037725400000000 ] - [ 0.0032520100000000, 0.0000000000000000, -0.0035129000000000 ] - [ -0.0031814800000000, -0.0014670600000000, -0.0042860000000000 ] - [ -0.0035634600000000, 0.0000335400000000, -0.0038394200000000 ] - [ -0.0031814800000000, 0.0014670600000000, -0.0042860000000000 ] - [ -0.0035634600000000, -0.0000335400000000, -0.0038394200000000 ] - [ 0.0081754000000000, 0.0000000000000000, 0.0189349300000000 ] - [ 0.0037302500000000, 0.0000000000000000, 0.0031819800000000 ] - [ 0.0034204700000000, 0.0000000000000000, 0.0036206400000000 ] - [ 0.0032789800000000, 0.0000000000000000, 0.0035969300000000 ] - [ -0.0027791800000000, -0.0008082900000000, 0.0031370900000000 ] - [ -0.0038881300000000, -0.0004481000000000, 0.0041273100000000 ] - [ -0.0027791800000000, 0.0008082900000000, 0.0031370900000000 ] - [ -0.0038881300000000, 0.0004481000000000, 0.0041273100000000 ] - [ 0.0280297500000000, 0.0000000000000000, 0.0310089400000000 ] - [ 0.0001914100000000, 0.0000000000000000, -0.0016893900000000 ] - [ -0.0005505700000000, 0.0000000000000000, -0.0003683400000000 ] - [ -0.0005800800000000, 0.0000000000000000, -0.0012418200000000 ] - [ 0.0050708800000000, -0.0048580100000000, -0.0010349000000000 ] - [ 0.0122535000000000, 0.0026002900000000, 0.0063644000000000 ] - [ 0.0132505700000000, 0.0025752800000000, 0.0072299700000000 ] - [ 0.0131282400000000, 0.0019010700000000, 0.0071548800000000 ] - [ 0.0050708800000000, 0.0048580100000000, -0.0010349000000000 ] - [ 0.0122535000000000, -0.0026002900000000, 0.0063644000000000 ] - [ 0.0132505700000000, -0.0025752800000000, 0.0072299700000000 ] - [ 0.0131282400000000, -0.0019010700000000, 0.0071548800000000 ] - [ 0.0012637200000000, 0.0008656300000000, -0.0025005800000000 ] - [ 0.0004613500000000, 0.0000871800000000, -0.0007437000000000 ] - [ 0.0012637200000000, -0.0008656300000000, -0.0025005800000000 ] - [ 0.0004613500000000, -0.0000871800000000, -0.0007437000000000 ] - [ -0.0148010600000000, 0.0038001700000000, 0.0081269200000000 ] - [ -0.0135043100000000, 0.0021727200000000, 0.0075387000000000 ] - [ -0.0157420200000000, 0.0033925200000000, 0.0136872000000000 ] - [ -0.0135142000000000, 0.0019384400000000, 0.0076363400000000 ] - [ -0.0157420200000000, -0.0033925200000000, 0.0136872000000000 ] - [ -0.0135142000000000, -0.0019384400000000, 0.0076363400000000 ] - [ -0.0148010600000000, -0.0038001700000000, 0.0081269200000000 ] - [ -0.0135043100000000, -0.0021727200000000, 0.0075387000000000 ] - [ 0.0003782500000000, 0.0006454900000000, 0.0029624800000000 ] - [ 0.0009871300000000, 0.0002620900000000, 0.0006162400000000 ] - [ 0.0003782500000000, -0.0006454900000000, 0.0029624800000000 ] - [ 0.0009871300000000, -0.0002620900000000, 0.0006162400000000 ] - [ 0.0092457700000000, -0.0055915000000000, 0.0036546400000000 ] - [ 0.0124212500000000, -0.0015593400000000, -0.0068650000000000 ] - [ 0.0133818600000000, -0.0024693800000000, -0.0071474100000000 ] - [ 0.0131163300000000, -0.0021204600000000, -0.0072915700000000 ] - [ 0.0018679600000000, 0.0000000000000000, -0.0095204600000000 ] - [ -0.0011388700000000, 0.0000000000000000, 0.0011966100000000 ] - [ -0.0004263900000000, 0.0000000000000000, 0.0006309200000000 ] - [ -0.0006790000000000, 0.0000000000000000, 0.0010491700000000 ] - [ -0.0151594700000000, 0.0006988600000000, -0.0087519800000000 ] - [ -0.0140445300000000, -0.0023047200000000, -0.0088609700000000 ] - [ -0.0142647600000000, -0.0031356800000000, -0.0077612200000000 ] - [ -0.0136883300000000, -0.0021056100000000, -0.0078110500000000 ] - [ -0.0142647600000000, 0.0031356800000000, -0.0077612200000000 ] - [ -0.0136883300000000, 0.0021056100000000, -0.0078110500000000 ] - [ -0.0151594700000000, -0.0006988600000000, -0.0087519800000000 ] - [ -0.0140445300000000, 0.0023047200000000, -0.0088609700000000 ] - [ 0.0092457700000000, 0.0055915000000000, 0.0036546400000000 ] - [ 0.0124212500000000, 0.0015593400000000, -0.0068650000000000 ] - [ 0.0133818600000000, 0.0024693800000000, -0.0071474100000000 ] - [ 0.0131163300000000, 0.0021204600000000, -0.0072915700000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0105711400000000, 0.0000000000000000, 0.1241887600000000 ] - [ 0.0126319400000000, 0.0000000000000000, -0.0051135300000000 ] - [ 0.0125427600000000, 0.0000000000000000, -0.0049423600000000 ] - [ 0.0125833500000000, 0.0000000000000000, -0.0060975500000000 ] - [ 0.0030112400000000, 0.0000000000000000, -0.0047896000000000 ] - [ 0.0104560700000000, 0.0000000000000000, -0.0048341600000000 ] - [ 0.0127637000000000, 0.0000000000000000, 0.0056430200000000 ] - [ 0.0126004600000000, 0.0000000000000000, 0.0056403900000000 ] - [ -0.0142499800000000, -0.0065706100000000, 0.0120352500000000 ] - [ -0.0132638100000000, 0.0000999100000000, 0.0067585500000000 ] - [ -0.0142499800000000, 0.0065706100000000, 0.0120352500000000 ] - [ -0.0132638100000000, -0.0000999100000000, 0.0067585500000000 ] - [ -0.0133801100000000, -0.0039848900000000, -0.0096557900000000 ] - [ -0.0136838800000000, 0.0004773000000000, -0.0076723200000000 ] - [ -0.0133801100000000, 0.0039848900000000, -0.0096557900000000 ] - [ -0.0136838800000000, -0.0004773000000000, -0.0076723200000000 ] - [ -0.0139361500000000, 0.0000000000000000, -0.0535072900000000 ] - [ -0.0070358600000000, 0.0000000000000000, -0.0054324700000000 ] - [ -0.0066725100000000, 0.0000000000000000, -0.0038275000000000 ] - [ -0.0067948300000000, 0.0000000000000000, -0.0042812500000000 ] - [ 0.0127080400000000, 0.0000000000000000, -0.0056787800000000 ] - [ -0.0098357600000000, 0.0000000000000000, 0.0071095800000000 ] - [ -0.0065788500000000, 0.0000000000000000, 0.0039887600000000 ] - [ -0.0068010300000000, 0.0000000000000000, 0.0042303400000000 ] - [ 0.0055631600000000, 0.0043931800000000, 0.0034508500000000 ] - [ 0.0068330300000000, 0.0003202300000000, 0.0032713300000000 ] - [ 0.0055631600000000, -0.0043931800000000, 0.0034508500000000 ] - [ 0.0068330300000000, -0.0003202300000000, 0.0032713300000000 ] - [ 0.0082122000000000, 0.0060765700000000, -0.0045713800000000 ] - [ 0.0065524900000000, 0.0001596100000000, -0.0034258000000000 ] - [ 0.0082122000000000, -0.0060765700000000, -0.0045713800000000 ] - [ 0.0065524900000000, -0.0001596100000000, -0.0034258000000000 ] - [ 0.0080759300000000, 0.0000000000000000, -0.0066209300000000 ] - [ 0.0043498500000000, 0.0000000000000000, -0.0049192600000000 ] - [ 0.0031942700000000, 0.0000000000000000, -0.0035366200000000 ] - [ 0.0034766500000000, 0.0000000000000000, -0.0037993900000000 ] - [ -0.0035521700000000, 0.0014828600000000, -0.0030334000000000 ] - [ -0.0031679800000000, -0.0000307100000000, -0.0034735800000000 ] - [ -0.0035521700000000, -0.0014828600000000, -0.0030334000000000 ] - [ -0.0031679800000000, 0.0000307100000000, -0.0034735800000000 ] - [ -0.0008533900000000, 0.0000000000000000, -0.0104160200000000 ] - [ 0.0029988500000000, 0.0000000000000000, 0.0041304800000000 ] - [ 0.0033157700000000, 0.0000000000000000, 0.0036974900000000 ] - [ 0.0034511500000000, 0.0000000000000000, 0.0037184600000000 ] - [ -0.0039407200000000, 0.0008046200000000, 0.0041678400000000 ] - [ -0.0028433100000000, 0.0004540900000000, 0.0031818900000000 ] - [ -0.0039407200000000, -0.0008046200000000, 0.0041678400000000 ] - [ -0.0028433100000000, -0.0004540900000000, 0.0031818900000000 ] - [ -0.0310689500000000, 0.0000000000000000, -0.0359472600000000 ] - [ -0.0014030000000000, 0.0000000000000000, -0.0003570000000000 ] - [ -0.0006621000000000, 0.0000000000000000, -0.0016983400000000 ] - [ -0.0006386000000000, 0.0000000000000000, -0.0008033900000000 ] - [ 0.0216064100000000, 0.0089865900000000, 0.0158340600000000 ] - [ 0.0143948000000000, 0.0015352200000000, 0.0084480600000000 ] - [ 0.0133994900000000, 0.0015543800000000, 0.0075855400000000 ] - [ 0.0135267100000000, 0.0022301000000000, 0.0076612900000000 ] - [ 0.0216064100000000, -0.0089865900000000, 0.0158340600000000 ] - [ 0.0143948000000000, -0.0015352200000000, 0.0084480600000000 ] - [ 0.0133994900000000, -0.0015543800000000, 0.0075855400000000 ] - [ 0.0135267100000000, -0.0022301000000000, 0.0076612900000000 ] - [ -0.0000408200000000, -0.0008568600000000, 0.0005164200000000 ] - [ 0.0007525500000000, -0.0000855200000000, -0.0013110700000000 ] - [ -0.0000408200000000, 0.0008568600000000, 0.0005164200000000 ] - [ 0.0007525500000000, 0.0000855200000000, -0.0013110700000000 ] - [ -0.0118383800000000, 0.0002983700000000, 0.0066915400000000 ] - [ -0.0131710300000000, 0.0019897400000000, 0.0072867100000000 ] - [ -0.0108921100000000, 0.0005779100000000, 0.0010639500000000 ] - [ -0.0131239100000000, 0.0021733400000000, 0.0071722400000000 ] - [ -0.0108921100000000, -0.0005779100000000, 0.0010639500000000 ] - [ -0.0131239100000000, -0.0021733400000000, 0.0071722400000000 ] - [ -0.0118383800000000, -0.0002983700000000, 0.0066915400000000 ] - [ -0.0131710300000000, -0.0019897400000000, 0.0072867100000000 ] - [ 0.0008465700000000, -0.0006415800000000, -0.0008915300000000 ] - [ 0.0002192600000000, -0.0002582300000000, 0.0014408400000000 ] - [ 0.0008465700000000, 0.0006415800000000, -0.0008915300000000 ] - [ 0.0002192600000000, 0.0002582300000000, 0.0014408400000000 ] - [ 0.0176642400000000, 0.0016415900000000, -0.0185640600000000 ] - [ 0.0142351300000000, -0.0025834500000000, -0.0079519300000000 ] - [ 0.0132790800000000, -0.0016707500000000, -0.0076740200000000 ] - [ 0.0135372400000000, -0.0020109900000000, -0.0075270900000000 ] - [ -0.0031106200000000, 0.0000000000000000, 0.0114923200000000 ] - [ -0.0000687900000000, 0.0000000000000000, 0.0008551300000000 ] - [ -0.0007801900000000, 0.0000000000000000, 0.0014227700000000 ] - [ -0.0005324500000000, 0.0000000000000000, 0.0010098800000000 ] - [ -0.0115018400000000, -0.0048081700000000, -0.0060726400000000 ] - [ -0.0126015300000000, -0.0018156000000000, -0.0059496900000000 ] - [ -0.0123833600000000, -0.0010027200000000, -0.0070511900000000 ] - [ -0.0129664700000000, -0.0020333800000000, -0.0070032100000000 ] - [ -0.0123833600000000, 0.0010027200000000, -0.0070511900000000 ] - [ -0.0129664700000000, 0.0020333800000000, -0.0070032100000000 ] - [ -0.0115018400000000, 0.0048081700000000, -0.0060726400000000 ] - [ -0.0126015300000000, 0.0018156000000000, -0.0059496900000000 ] - [ 0.0176642400000000, -0.0016415900000000, -0.0185640600000000 ] - [ 0.0142351300000000, 0.0025834500000000, -0.0079519300000000 ] - [ 0.0132790800000000, 0.0016707500000000, -0.0076740200000000 ] - [ 0.0135372400000000, 0.0020109900000000, -0.0075270900000000 ]- atom: 17 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0081056200000000, 0.0000000000000000, 0.0008805600000000 ] - [ 0.0172178600000000, 0.0000000000000000, -0.0058385000000000 ] - [ 0.0111362900000000, 0.0000000000000000, -0.0062032400000000 ] - [ 0.0143611700000000, 0.0000000000000000, -0.0060814300000000 ] - [ 0.0212434200000000, 0.0000000000000000, 0.0030245200000000 ] - [ 0.0448805400000000, 0.0000000000000000, 0.0253652200000000 ] - [ 0.0133076900000000, 0.0000000000000000, 0.0060729500000000 ] - [ 0.0126633800000000, 0.0000000000000000, 0.0062991000000000 ] - [ -0.0142528300000000, -0.0040283900000000, 0.0073115900000000 ] - [ -0.0105328500000000, 0.0009704900000000, 0.0060428400000000 ] - [ -0.0142528300000000, 0.0040283900000000, 0.0073115900000000 ] - [ -0.0105328500000000, -0.0009704900000000, 0.0060428400000000 ] - [ -0.0130884800000000, 0.0130973100000000, -0.0046825100000000 ] - [ -0.0103214400000000, -0.0010277800000000, -0.0063235900000000 ] - [ -0.0130884800000000, -0.0130973100000000, -0.0046825100000000 ] - [ -0.0103214400000000, 0.0010277800000000, -0.0063235900000000 ] - [ -0.3367897700000000, 0.0000000000000000, -0.0126744000000000 ] - [ -0.0034452000000000, 0.0000000000000000, -0.0033341500000000 ] - [ -0.0087019600000000, 0.0000000000000000, -0.0054223100000000 ] - [ -0.0056661100000000, 0.0000000000000000, -0.0036197100000000 ] - [ -0.0029226100000000, 0.0000000000000000, 0.0127230200000000 ] - [ -0.0029064400000000, 0.0000000000000000, -0.0041213200000000 ] - [ -0.0064394900000000, 0.0000000000000000, 0.0040110000000000 ] - [ -0.0064331100000000, 0.0000000000000000, 0.0037450600000000 ] - [ 0.0065192100000000, -0.0027744200000000, 0.0035550500000000 ] - [ 0.0085867300000000, 0.0010848300000000, 0.0055032300000000 ] - [ 0.0065192100000000, 0.0027744200000000, 0.0035550500000000 ] - [ 0.0085867300000000, -0.0010848300000000, 0.0055032300000000 ] - [ 0.0041291900000000, -0.0007891200000000, -0.0004107200000000 ] - [ 0.0081895900000000, -0.0002088500000000, -0.0045543700000000 ] - [ 0.0041291900000000, 0.0007891200000000, -0.0004107200000000 ] - [ 0.0081895900000000, 0.0002088500000000, -0.0045543700000000 ] - [ 0.0060235400000000, 0.0000000000000000, -0.0081723200000000 ] - [ 0.0012650900000000, 0.0000000000000000, -0.0030585900000000 ] - [ 0.0038252400000000, 0.0000000000000000, -0.0039637900000000 ] - [ 0.0029138400000000, 0.0000000000000000, -0.0034443100000000 ] - [ -0.0004029500000000, 0.0019996600000000, -0.0028100400000000 ] - [ -0.0043331300000000, -0.0000282800000000, -0.0040377400000000 ] - [ -0.0004029500000000, -0.0019996600000000, -0.0028100400000000 ] - [ -0.0043331300000000, 0.0000282800000000, -0.0040377400000000 ] - [ 0.0031584100000000, 0.0000000000000000, 0.0089023800000000 ] - [ 0.0004834700000000, 0.0000000000000000, 0.0019684000000000 ] - [ 0.0037643700000000, 0.0000000000000000, 0.0038118300000000 ] - [ 0.0029145000000000, 0.0000000000000000, 0.0034564200000000 ] - [ -0.0039053100000000, 0.0005727100000000, 0.0037846400000000 ] - [ -0.0041648900000000, -0.0008746400000000, 0.0048472500000000 ] - [ -0.0039053100000000, -0.0005727100000000, 0.0037846400000000 ] - [ -0.0041648900000000, 0.0008746400000000, 0.0048472500000000 ] - [ 0.0558981000000000, 0.0000000000000000, -0.0746183400000000 ] - [ -0.0020825000000000, 0.0000000000000000, -0.0020359700000000 ] - [ -0.0000737200000000, 0.0000000000000000, -0.0000505300000000 ] - [ -0.0010479700000000, 0.0000000000000000, -0.0015415900000000 ] - [ 0.1311666700000000, 0.0739216700000000, 0.0355490700000000 ] - [ 0.0110619000000000, 0.0023372700000000, 0.0070720500000000 ] - [ 0.0154998600000000, 0.0039029900000000, 0.0082615200000000 ] - [ 0.0125889400000000, 0.0016877200000000, 0.0072407300000000 ] - [ 0.1311666700000000, -0.0739216700000000, 0.0355490700000000 ] - [ 0.0110619000000000, -0.0023372700000000, 0.0070720500000000 ] - [ 0.0154998600000000, -0.0039029900000000, 0.0082615200000000 ] - [ 0.0125889400000000, -0.0016877200000000, 0.0072407300000000 ] - [ 0.0020506900000000, -0.0011188500000000, -0.0055943400000000 ] - [ -0.0001576000000000, 0.0000984300000000, -0.0003613200000000 ] - [ 0.0020506900000000, 0.0011188500000000, -0.0055943400000000 ] - [ -0.0001576000000000, -0.0000984300000000, -0.0003613200000000 ] - [ -0.0117258000000000, 0.0021198800000000, 0.0064632100000000 ] - [ -0.0143356400000000, 0.0022068900000000, 0.0076755800000000 ] - [ -0.0104751400000000, -0.0002177500000000, 0.0062340700000000 ] - [ -0.0147273200000000, 0.0023459800000000, 0.0077340300000000 ] - [ -0.0104751400000000, 0.0002177500000000, 0.0062340700000000 ] - [ -0.0147273200000000, -0.0023459800000000, 0.0077340300000000 ] - [ -0.0117258000000000, -0.0021198800000000, 0.0064632100000000 ] - [ -0.0143356400000000, -0.0022068900000000, 0.0076755800000000 ] - [ 0.0005806200000000, 0.0006590300000000, 0.0011799400000000 ] - [ 0.0003729100000000, -0.0001693400000000, 0.0002800700000000 ] - [ 0.0005806200000000, -0.0006590300000000, 0.0011799400000000 ] - [ 0.0003729100000000, 0.0001693400000000, 0.0002800700000000 ] - [ 0.0144731700000000, -0.0050165200000000, -0.0096786900000000 ] - [ 0.0113796200000000, -0.0011063800000000, -0.0063253100000000 ] - [ 0.0135660600000000, -0.0014836400000000, -0.0075348600000000 ] - [ 0.0127112900000000, -0.0023619600000000, -0.0072426600000000 ] - [ -0.0073467900000000, 0.0000000000000000, -0.0022068400000000 ] - [ -0.0047121800000000, 0.0000000000000000, 0.0062122900000000 ] - [ -0.0005619100000000, 0.0000000000000000, 0.0010844800000000 ] - [ -0.0008021600000000, 0.0000000000000000, 0.0012400400000000 ] - [ -0.0140859400000000, 0.0001064100000000, -0.0071250300000000 ] - [ -0.0143080400000000, -0.0036338100000000, -0.0074992600000000 ] - [ -0.0141330300000000, -0.0031524300000000, -0.0076504700000000 ] - [ -0.0145413300000000, -0.0008450600000000, -0.0081089500000000 ] - [ -0.0141330300000000, 0.0031524300000000, -0.0076504700000000 ] - [ -0.0145413300000000, 0.0008450600000000, -0.0081089500000000 ] - [ -0.0140859400000000, -0.0001064100000000, -0.0071250300000000 ] - [ -0.0143080400000000, 0.0036338100000000, -0.0074992600000000 ] - [ 0.0144731700000000, 0.0050165200000000, -0.0096786900000000 ] - [ 0.0113796200000000, 0.0011063800000000, -0.0063253100000000 ] - [ 0.0135660600000000, 0.0014836400000000, -0.0075348600000000 ] - [ 0.0127112900000000, 0.0023619600000000, -0.0072426600000000 ]- atom: 17 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0174129000000000, 0.0000000000000000, -0.0135090400000000 ] - [ 0.0084694300000000, 0.0000000000000000, -0.0065645000000000 ] - [ 0.0145514500000000, 0.0000000000000000, -0.0062036600000000 ] - [ 0.0113291400000000, 0.0000000000000000, -0.0063245900000000 ] - [ 0.0044762200000000, 0.0000000000000000, 0.0093321000000000 ] - [ -0.0195476300000000, 0.0000000000000000, -0.0133356700000000 ] - [ 0.0123747300000000, 0.0000000000000000, 0.0063327800000000 ] - [ 0.0130337900000000, 0.0000000000000000, 0.0061062400000000 ] - [ -0.0114656400000000, 0.0040322700000000, 0.0050934500000000 ] - [ -0.0151511000000000, -0.0009799900000000, 0.0063625700000000 ] - [ -0.0114656400000000, -0.0040322700000000, 0.0050934500000000 ] - [ -0.0151511000000000, 0.0009799900000000, 0.0063625700000000 ] - [ -0.0125865800000000, -0.0131143500000000, -0.0077373900000000 ] - [ -0.0153725200000000, 0.0010180500000000, -0.0060823200000000 ] - [ -0.0125865800000000, 0.0131143500000000, -0.0077373900000000 ] - [ -0.0153725200000000, -0.0010180500000000, -0.0060823200000000 ] - [ 0.3303884200000000, 0.0000000000000000, 0.0083886200000000 ] - [ -0.0099119800000000, 0.0000000000000000, -0.0047068500000000 ] - [ -0.0046494300000000, 0.0000000000000000, -0.0026190000000000 ] - [ -0.0076900200000000, 0.0000000000000000, -0.0044218900000000 ] - [ -0.0104648200000000, 0.0000000000000000, -0.0045359700000000 ] - [ -0.0104489200000000, 0.0000000000000000, 0.0122682600000000 ] - [ -0.0069209700000000, 0.0000000000000000, 0.0040315400000000 ] - [ -0.0069151500000000, 0.0000000000000000, 0.0042922200000000 ] - [ 0.0068192800000000, 0.0027659900000000, 0.0044807700000000 ] - [ 0.0047517400000000, -0.0011163900000000, 0.0025293300000000 ] - [ 0.0068192800000000, -0.0027659900000000, 0.0044807700000000 ] - [ 0.0047517400000000, 0.0011163900000000, 0.0025293300000000 ] - [ 0.0092403900000000, 0.0008165700000000, -0.0076398300000000 ] - [ 0.0051625400000000, 0.0002029000000000, -0.0034869700000000 ] - [ 0.0092403900000000, -0.0008165700000000, -0.0076398300000000 ] - [ 0.0051625400000000, -0.0002029000000000, -0.0034869700000000 ] - [ 0.0006768900000000, 0.0000000000000000, 0.0008933600000000 ] - [ 0.0054591400000000, 0.0000000000000000, -0.0042600600000000 ] - [ 0.0028931300000000, 0.0000000000000000, -0.0033510900000000 ] - [ 0.0038080700000000, 0.0000000000000000, -0.0038707500000000 ] - [ -0.0063166400000000, -0.0019825600000000, -0.0045152900000000 ] - [ -0.0023913600000000, 0.0000337900000000, -0.0032776500000000 ] - [ -0.0063166400000000, 0.0019825600000000, -0.0045152900000000 ] - [ -0.0023913600000000, -0.0000337900000000, -0.0032776500000000 ] - [ 0.0035728100000000, 0.0000000000000000, -0.0014835900000000 ] - [ 0.0062503600000000, 0.0000000000000000, 0.0053538700000000 ] - [ 0.0029655600000000, 0.0000000000000000, 0.0035072800000000 ] - [ 0.0038070900000000, 0.0000000000000000, 0.0038604500000000 ] - [ -0.0028123200000000, -0.0005685300000000, 0.0035284700000000 ] - [ -0.0025687900000000, 0.0008821300000000, 0.0024688400000000 ] - [ -0.0028123200000000, 0.0005685300000000, 0.0035284700000000 ] - [ -0.0025687900000000, -0.0008821300000000, 0.0024688400000000 ] - [ -0.0568588500000000, 0.0000000000000000, 0.0730079800000000 ] - [ 0.0008732800000000, 0.0000000000000000, -0.0000532800000000 ] - [ -0.0011380800000000, 0.0000000000000000, -0.0020368500000000 ] - [ -0.0001654000000000, 0.0000000000000000, -0.0005458100000000 ] - [ -0.1078896600000000, -0.0739895900000000, -0.0226320600000000 ] - [ 0.0156088100000000, 0.0018245600000000, 0.0077562100000000 ] - [ 0.0111736500000000, 0.0002613600000000, 0.0065676700000000 ] - [ 0.0140843000000000, 0.0024633400000000, 0.0075864500000000 ] - [ -0.1078896600000000, 0.0739895900000000, -0.0226320600000000 ] - [ 0.0156088100000000, -0.0018245600000000, 0.0077562100000000 ] - [ 0.0111736500000000, -0.0002613600000000, 0.0065676700000000 ] - [ 0.0140843000000000, -0.0024633400000000, 0.0075864500000000 ] - [ -0.0008423900000000, 0.0011184700000000, 0.0035136100000000 ] - [ 0.0013687200000000, -0.0000943500000000, -0.0017289200000000 ] - [ -0.0008423900000000, -0.0011184700000000, 0.0035136100000000 ] - [ 0.0013687200000000, 0.0000943500000000, -0.0017289200000000 ] - [ -0.0149388000000000, 0.0020236300000000, 0.0083587800000000 ] - [ -0.0123386500000000, 0.0019552300000000, 0.0071506000000000 ] - [ -0.0161907400000000, 0.0044070000000000, 0.0086111100000000 ] - [ -0.0119422900000000, 0.0017966500000000, 0.0070904000000000 ] - [ -0.0161907400000000, -0.0044070000000000, 0.0086111100000000 ] - [ -0.0119422900000000, -0.0017966500000000, 0.0070904000000000 ] - [ -0.0149388000000000, -0.0020236300000000, 0.0083587800000000 ] - [ -0.0123386500000000, -0.0019552300000000, 0.0071506000000000 ] - [ 0.0006377700000000, -0.0006559400000000, 0.0009139000000000 ] - [ 0.0008346700000000, 0.0001744300000000, 0.0018102500000000 ] - [ 0.0006377700000000, 0.0006559400000000, 0.0009139000000000 ] - [ 0.0008346700000000, -0.0001744300000000, 0.0018102500000000 ] - [ 0.0122655400000000, 0.0008490000000000, -0.0051659500000000 ] - [ 0.0152939600000000, -0.0030572300000000, -0.0085086200000000 ] - [ 0.0131127600000000, -0.0026712300000000, -0.0072932200000000 ] - [ 0.0139586100000000, -0.0017889100000000, -0.0075840700000000 ] - [ 0.0060925300000000, 0.0000000000000000, 0.0042296100000000 ] - [ 0.0035437200000000, 0.0000000000000000, -0.0041755500000000 ] - [ -0.0006449800000000, 0.0000000000000000, 0.0010028800000000 ] - [ -0.0004106100000000, 0.0000000000000000, 0.0008527700000000 ] - [ -0.0125779300000000, -0.0042468700000000, -0.0076951800000000 ] - [ -0.0123582900000000, -0.0004722200000000, -0.0073119400000000 ] - [ -0.0125330500000000, -0.0010062400000000, -0.0071737900000000 ] - [ -0.0121419000000000, -0.0033189800000000, -0.0067201200000000 ] - [ -0.0125330500000000, 0.0010062400000000, -0.0071737900000000 ] - [ -0.0121419000000000, 0.0033189800000000, -0.0067201200000000 ] - [ -0.0125779300000000, 0.0042468700000000, -0.0076951800000000 ] - [ -0.0123582900000000, 0.0004722200000000, -0.0073119400000000 ] - [ 0.0122655400000000, -0.0008490000000000, -0.0051659500000000 ] - [ 0.0152939600000000, 0.0030572300000000, -0.0085086200000000 ] - [ 0.0131127600000000, 0.0026712300000000, -0.0072932200000000 ] - [ 0.0139586100000000, 0.0017889100000000, -0.0075840700000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0127988700000000, -0.0056290800000000, -0.0062955500000000 ] - [ 0.0128455000000000, -0.0014102500000000, -0.0062021600000000 ] - [ 0.0128418600000000, 0.0045942500000000, -0.0061995500000000 ] - [ 0.0128428800000000, 0.0014835500000000, -0.0062032700000000 ] - [ 0.0128327400000000, -0.0025129200000000, 0.0062093400000000 ] - [ 0.0128463300000000, -0.0281193900000000, 0.0062050500000000 ] - [ 0.0128473000000000, 0.0024058800000000, 0.0061997400000000 ] - [ 0.0128376200000000, 0.0048259700000000, 0.0062013600000000 ] - [ -0.0162986600000000, 0.0003896300000000, 0.0018154100000000 ] - [ -0.0101404800000000, -0.0001662800000000, 0.0058815500000000 ] - [ -0.0093676900000000, 0.0003439900000000, 0.0106360600000000 ] - [ -0.0155534600000000, -0.0001851800000000, 0.0065301900000000 ] - [ -0.0029840900000000, 0.0250825200000000, -0.0001935300000000 ] - [ -0.0134950000000000, 0.0000049000000000, -0.0060380100000000 ] - [ -0.0228320400000000, 0.0251761200000000, -0.0122992900000000 ] - [ -0.0121862200000000, -0.0000045800000000, -0.0063686400000000 ] - [ -0.0021107600000000, -0.2485500400000000, -0.0010614800000000 ] - [ -0.0066764400000000, -0.0011300100000000, -0.0040191500000000 ] - [ -0.0066813100000000, 0.0067071600000000, -0.0040236600000000 ] - [ -0.0066772200000000, 0.0011339700000000, -0.0040207400000000 ] - [ -0.0066963900000000, -0.0038751600000000, 0.0040110500000000 ] - [ -0.0066496800000000, -0.0038750800000000, 0.0040225000000000 ] - [ -0.0066721400000000, 0.0028387400000000, 0.0040208500000000 ] - [ -0.0066793100000000, 0.0028388400000000, 0.0040207300000000 ] - [ 0.0039143800000000, 0.0002166300000000, 0.0049099000000000 ] - [ 0.0077683300000000, 0.0006647200000000, 0.0054986300000000 ] - [ 0.0094552800000000, 0.0002001200000000, 0.0031203600000000 ] - [ 0.0055676800000000, 0.0006568700000000, 0.0025383300000000 ] - [ 0.0058764500000000, 0.0003228700000000, 0.0000094200000000 ] - [ 0.0064718100000000, 0.0000014200000000, -0.0039180900000000 ] - [ 0.0074823400000000, 0.0002928000000000, -0.0080684400000000 ] - [ 0.0068846000000000, -0.0000055700000000, -0.0041231400000000 ] - [ 0.0033590400000000, 0.0020850400000000, -0.0036418900000000 ] - [ 0.0033676900000000, 0.0003155400000000, -0.0036563500000000 ] - [ 0.0033642400000000, -0.0009026100000000, -0.0036552400000000 ] - [ 0.0033614000000000, -0.0003106600000000, -0.0036542200000000 ] - [ -0.0004309100000000, -0.0043519900000000, -0.0012988600000000 ] - [ -0.0037654400000000, -0.0000031800000000, -0.0037479500000000 ] - [ -0.0063363100000000, -0.0043892200000000, -0.0060324700000000 ] - [ -0.0029635900000000, -0.0000038700000000, -0.0035620800000000 ] - [ 0.0033628700000000, 0.0013357900000000, 0.0036822400000000 ] - [ 0.0033616300000000, 0.0003427500000000, 0.0036535400000000 ] - [ 0.0033653200000000, -0.0006972500000000, 0.0036563400000000 ] - [ 0.0033654200000000, -0.0006870900000000, 0.0036570400000000 ] - [ -0.0025917000000000, -0.0000117900000000, 0.0035937700000000 ] - [ -0.0058671500000000, -0.0012168000000000, 0.0058193600000000 ] - [ -0.0041414700000000, -0.0000075500000000, 0.0037155600000000 ] - [ -0.0008463100000000, -0.0012243800000000, 0.0014778600000000 ] - [ -0.0005334800000000, 0.0253016300000000, -0.0015954900000000 ] - [ -0.0006039700000000, 0.0002869800000000, -0.0010408300000000 ] - [ -0.0006043800000000, -0.0014601600000000, -0.0010411700000000 ] - [ -0.0006074200000000, -0.0002980800000000, -0.0010393200000000 ] - [ 0.0924569900000000, 0.1091783800000000, 0.0333785800000000 ] - [ 0.0136428800000000, 0.0030078600000000, 0.0074992600000000 ] - [ 0.0121194600000000, -0.0040256900000000, 0.0069785400000000 ] - [ 0.0130219800000000, 0.0011279200000000, 0.0073215600000000 ] - [ -0.0702660400000000, 0.1086766900000000, -0.0208452500000000 ] - [ 0.0130276200000000, -0.0011353500000000, 0.0073246700000000 ] - [ 0.0145611900000000, -0.0081768700000000, 0.0078527300000000 ] - [ 0.0136446200000000, -0.0030232100000000, 0.0075034500000000 ] - [ 0.0009029100000000, -0.0019727500000000, -0.0069525800000000 ] - [ 0.0005461400000000, 0.0000104300000000, -0.0012231400000000 ] - [ 0.0003129000000000, -0.0019772900000000, 0.0049055800000000 ] - [ 0.0006627500000000, 0.0000103400000000, -0.0008579600000000 ] - [ -0.0121361300000000, -0.0002013500000000, 0.0068808800000000 ] - [ -0.0134889100000000, 0.0013518700000000, 0.0074510400000000 ] - [ -0.0142566000000000, 0.0043452200000000, 0.0077799300000000 ] - [ -0.0131828500000000, 0.0028186900000000, 0.0073745700000000 ] - [ -0.0124177500000000, 0.0001487400000000, 0.0070506800000000 ] - [ -0.0134873200000000, -0.0013349900000000, 0.0074502600000000 ] - [ -0.0145265800000000, -0.0043418800000000, 0.0079385500000000 ] - [ -0.0131827500000000, -0.0028019900000000, 0.0073745300000000 ] - [ 0.0015250200000000, -0.0000123900000000, 0.0015038400000000 ] - [ 0.0001627000000000, -0.0000910700000000, -0.0004832400000000 ] - [ -0.0003183000000000, -0.0000091900000000, 0.0005742600000000 ] - [ 0.0010498300000000, -0.0000910700000000, 0.0025585600000000 ] - [ 0.0114194000000000, 0.0007777800000000, -0.0078235400000000 ] - [ 0.0131066000000000, -0.0004391800000000, -0.0072809900000000 ] - [ 0.0145178600000000, -0.0047634300000000, -0.0071991600000000 ] - [ 0.0133366300000000, -0.0038042700000000, -0.0074399000000000 ] - [ -0.0006004200000000, 0.0009465600000000, 0.0010358000000000 ] - [ -0.0006112000000000, 0.0031761500000000, 0.0010401800000000 ] - [ -0.0006079300000000, -0.0008851600000000, 0.0010409400000000 ] - [ -0.0006042000000000, -0.0008000900000000, 0.0010400200000000 ] - [ -0.0123160400000000, -0.0009592300000000, -0.0073587400000000 ] - [ -0.0176799600000000, -0.0009939300000000, -0.0091579600000000 ] - [ -0.0144289400000000, -0.0032647300000000, -0.0075425600000000 ] - [ -0.0115321600000000, -0.0045092000000000, -0.0065118000000000 ] - [ -0.0122405500000000, 0.0008821500000000, -0.0072790100000000 ] - [ -0.0151189400000000, -0.0003633600000000, -0.0083047400000000 ] - [ -0.0143564100000000, 0.0032078200000000, -0.0074680600000000 ] - [ -0.0089867200000000, 0.0031727300000000, -0.0056607300000000 ] - [ 0.0152722700000000, 0.0048896000000000, -0.0069919200000000 ] - [ 0.0135435600000000, 0.0036959500000000, -0.0075412200000000 ] - [ 0.0121470200000000, -0.0006164600000000, -0.0076323400000000 ] - [ 0.0133378500000000, 0.0003487000000000, -0.0073891600000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0303794000000000, 0.0000000000000000, 0.0432668200000000 ] - [ 0.0130988100000000, 0.0000000000000000, -0.0047840400000000 ] - [ 0.0121941500000000, 0.0000000000000000, -0.0063944300000000 ] - [ 0.0133832400000000, 0.0000000000000000, -0.0059392200000000 ] - [ 0.0114893700000000, 0.0000000000000000, 0.0031313200000000 ] - [ 0.0395972200000000, 0.0000000000000000, 0.0160450000000000 ] - [ 0.0131187300000000, 0.0000000000000000, 0.0059915100000000 ] - [ 0.0128333100000000, 0.0000000000000000, 0.0062407400000000 ] - [ -0.0112844000000000, -0.0051582800000000, 0.0067540800000000 ] - [ -0.0123483300000000, -0.0007073900000000, 0.0069509000000000 ] - [ -0.0112844000000000, 0.0051582800000000, 0.0067540800000000 ] - [ -0.0123483300000000, 0.0007073900000000, 0.0069509000000000 ] - [ -0.0124118500000000, 0.0136915200000000, -0.0056864600000000 ] - [ -0.0122756300000000, -0.0000785300000000, -0.0067996800000000 ] - [ -0.0124118500000000, -0.0136915200000000, -0.0056864600000000 ] - [ -0.0122756300000000, 0.0000785300000000, -0.0067996800000000 ] - [ -0.0144450700000000, 0.0000000000000000, -0.3887991400000000 ] - [ -0.0059818300000000, 0.0000000000000000, -0.0045673000000000 ] - [ -0.0080849500000000, 0.0000000000000000, -0.0051736500000000 ] - [ -0.0062712600000000, 0.0000000000000000, -0.0040370300000000 ] - [ 0.0015377900000000, 0.0000000000000000, -0.0002369300000000 ] - [ -0.0153140300000000, 0.0000000000000000, -0.0002423200000000 ] - [ -0.0064009500000000, 0.0000000000000000, 0.0037132500000000 ] - [ -0.0066633000000000, 0.0000000000000000, 0.0037111300000000 ] - [ 0.0062130300000000, 0.0008830500000000, 0.0050033500000000 ] - [ 0.0081668400000000, 0.0014868900000000, 0.0056334200000000 ] - [ 0.0062130300000000, -0.0008830500000000, 0.0050033500000000 ] - [ 0.0081668400000000, -0.0014868900000000, 0.0056334200000000 ] - [ 0.0030459700000000, -0.0040583600000000, 0.0023240500000000 ] - [ 0.0072145600000000, -0.0001050300000000, -0.0037928700000000 ] - [ 0.0030459700000000, 0.0040583600000000, 0.0023240500000000 ] - [ 0.0072145600000000, 0.0001050300000000, -0.0037928700000000 ] - [ 0.0058992200000000, 0.0000000000000000, -0.0100480100000000 ] - [ 0.0032151700000000, 0.0000000000000000, -0.0039497200000000 ] - [ 0.0037286200000000, 0.0000000000000000, -0.0040303200000000 ] - [ 0.0031932100000000, 0.0000000000000000, -0.0036384800000000 ] - [ -0.0020071500000000, 0.0006254800000000, -0.0009243600000000 ] - [ -0.0036316300000000, 0.0000252000000000, -0.0035831800000000 ] - [ -0.0020071500000000, -0.0006254800000000, -0.0009243600000000 ] - [ -0.0036316300000000, -0.0000252000000000, -0.0035831800000000 ] - [ 0.0017626700000000, 0.0000000000000000, 0.0005063000000000 ] - [ 0.0014279300000000, 0.0000000000000000, 0.0022547200000000 ] - [ 0.0034178900000000, 0.0000000000000000, 0.0035517400000000 ] - [ 0.0030933300000000, 0.0000000000000000, 0.0034640300000000 ] - [ -0.0039381600000000, 0.0003931500000000, 0.0040824500000000 ] - [ -0.0035598700000000, -0.0000381200000000, 0.0052399500000000 ] - [ -0.0039381600000000, -0.0003931500000000, 0.0040824500000000 ] - [ -0.0035598700000000, 0.0000381200000000, 0.0052399500000000 ] - [ -0.0796089300000000, 0.0000000000000000, 0.2587865600000000 ] - [ -0.0011764300000000, 0.0000000000000000, -0.0009226000000000 ] - [ -0.0003324400000000, 0.0000000000000000, 0.0001164500000000 ] - [ -0.0008156600000000, 0.0000000000000000, -0.0011141600000000 ] - [ 0.0410441900000000, 0.0272516400000000, 0.0477278600000000 ] - [ 0.0130538300000000, 0.0020431700000000, 0.0075790900000000 ] - [ 0.0146351500000000, 0.0036207900000000, 0.0081667800000000 ] - [ 0.0130926900000000, 0.0019907800000000, 0.0074378500000000 ] - [ 0.0410441900000000, -0.0272516400000000, 0.0477278600000000 ] - [ 0.0130538300000000, -0.0020431700000000, 0.0075790900000000 ] - [ 0.0146351500000000, -0.0036207900000000, 0.0081667800000000 ] - [ 0.0130926900000000, -0.0019907800000000, 0.0074378500000000 ] - [ 0.0011764600000000, -0.0008112000000000, -0.0071119300000000 ] - [ 0.0002626600000000, 0.0000095600000000, -0.0010675900000000 ] - [ 0.0011764600000000, 0.0008112000000000, -0.0071119300000000 ] - [ 0.0002626600000000, -0.0000095600000000, -0.0010675900000000 ] - [ -0.0127942400000000, 0.0035951900000000, 0.0069088300000000 ] - [ -0.0136339100000000, 0.0021747000000000, 0.0073964000000000 ] - [ -0.0110516400000000, -0.0057110700000000, 0.0021712000000000 ] - [ -0.0134886000000000, 0.0019368500000000, 0.0072258100000000 ] - [ -0.0110516400000000, 0.0057110700000000, 0.0021712000000000 ] - [ -0.0134886000000000, -0.0019368500000000, 0.0072258100000000 ] - [ -0.0127942400000000, -0.0035951900000000, 0.0069088300000000 ] - [ -0.0136339100000000, -0.0021747000000000, 0.0073964000000000 ] - [ 0.0003474200000000, 0.0001984300000000, -0.0002980000000000 ] - [ 0.0005320600000000, -0.0001874400000000, -0.0009211100000000 ] - [ 0.0003474200000000, -0.0001984300000000, -0.0002980000000000 ] - [ 0.0005320600000000, 0.0001874400000000, -0.0009211100000000 ] - [ 0.0061431700000000, -0.0044616300000000, -0.0088647000000000 ] - [ 0.0150877800000000, -0.0033112000000000, -0.0072560000000000 ] - [ 0.0132069500000000, -0.0015149000000000, -0.0072877300000000 ] - [ 0.0131749200000000, -0.0020157900000000, -0.0074198300000000 ] - [ 0.0001383000000000, 0.0000000000000000, 0.0072521800000000 ] - [ -0.0023544300000000, 0.0000000000000000, 0.0067546200000000 ] - [ -0.0005985100000000, 0.0000000000000000, 0.0014109300000000 ] - [ -0.0007074800000000, 0.0000000000000000, 0.0014852800000000 ] - [ -0.0131197900000000, -0.0024620200000000, -0.0072171400000000 ] - [ -0.0157522300000000, -0.0049427800000000, -0.0089484400000000 ] - [ -0.0133031900000000, -0.0020265500000000, -0.0074694200000000 ] - [ -0.0141735800000000, -0.0008636400000000, -0.0078561800000000 ] - [ -0.0133031900000000, 0.0020265500000000, -0.0074694200000000 ] - [ -0.0141735800000000, 0.0008636400000000, -0.0078561800000000 ] - [ -0.0131197900000000, 0.0024620200000000, -0.0072171400000000 ] - [ -0.0157522300000000, 0.0049427800000000, -0.0089484400000000 ] - [ 0.0061431700000000, 0.0044616300000000, -0.0088647000000000 ] - [ 0.0150877800000000, 0.0033112000000000, -0.0072560000000000 ] - [ 0.0132069500000000, 0.0015149000000000, -0.0072877300000000 ] - [ 0.0131749200000000, 0.0020157900000000, -0.0074198300000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0046168700000000, 0.0000000000000000, -0.0553031000000000 ] - [ 0.0126144500000000, 0.0000000000000000, -0.0076163700000000 ] - [ 0.0134916600000000, 0.0000000000000000, -0.0060233500000000 ] - [ 0.0123212100000000, 0.0000000000000000, -0.0064652400000000 ] - [ 0.0142619800000000, 0.0000000000000000, 0.0093028200000000 ] - [ -0.0138902900000000, 0.0000000000000000, -0.0034768500000000 ] - [ 0.0125770600000000, 0.0000000000000000, 0.0064148300000000 ] - [ 0.0128672600000000, 0.0000000000000000, 0.0061726100000000 ] - [ -0.0144110100000000, 0.0051100000000000, 0.0056356200000000 ] - [ -0.0133329900000000, 0.0006997500000000, 0.0054636100000000 ] - [ -0.0144110100000000, -0.0051100000000000, 0.0056356200000000 ] - [ -0.0133329900000000, -0.0006997500000000, 0.0054636100000000 ] - [ -0.0133041100000000, -0.0135712700000000, -0.0066992900000000 ] - [ -0.0134026200000000, 0.0000710900000000, -0.0056094400000000 ] - [ -0.0133041100000000, 0.0135712700000000, -0.0066992900000000 ] - [ -0.0134026200000000, -0.0000710900000000, -0.0056094400000000 ] - [ 0.0064650800000000, 0.0000000000000000, 0.3630034100000000 ] - [ -0.0073541000000000, 0.0000000000000000, -0.0034701700000000 ] - [ -0.0052798600000000, 0.0000000000000000, -0.0028789800000000 ] - [ -0.0070711900000000, 0.0000000000000000, -0.0040014300000000 ] - [ -0.0148483900000000, 0.0000000000000000, 0.0082167600000000 ] - [ 0.0019452000000000, 0.0000000000000000, 0.0082124000000000 ] - [ -0.0069488800000000, 0.0000000000000000, 0.0043211900000000 ] - [ -0.0066826600000000, 0.0000000000000000, 0.0043190200000000 ] - [ 0.0071358200000000, -0.0009060000000000, 0.0030432700000000 ] - [ 0.0051912500000000, -0.0014744200000000, 0.0024242900000000 ] - [ 0.0071358200000000, 0.0009060000000000, 0.0030432700000000 ] - [ 0.0051912500000000, 0.0014744200000000, 0.0024242900000000 ] - [ 0.0102748900000000, 0.0040171900000000, -0.0103329400000000 ] - [ 0.0061445000000000, 0.0000958600000000, -0.0042480800000000 ] - [ 0.0102748900000000, -0.0040171900000000, -0.0103329400000000 ] - [ 0.0061445000000000, -0.0000958600000000, -0.0042480800000000 ] - [ 0.0008772200000000, 0.0000000000000000, 0.0027164600000000 ] - [ 0.0035033100000000, 0.0000000000000000, -0.0033640400000000 ] - [ 0.0030015100000000, 0.0000000000000000, -0.0032874700000000 ] - [ 0.0035287500000000, 0.0000000000000000, -0.0036725000000000 ] - [ -0.0047057800000000, -0.0006224100000000, -0.0063641100000000 ] - [ -0.0031043400000000, -0.0000216600000000, -0.0037316300000000 ] - [ -0.0047057800000000, 0.0006224100000000, -0.0063641100000000 ] - [ -0.0031043400000000, 0.0000216600000000, -0.0037316300000000 ] - [ 0.0049940600000000, 0.0000000000000000, 0.0066889600000000 ] - [ 0.0052841400000000, 0.0000000000000000, 0.0050445900000000 ] - [ 0.0033157000000000, 0.0000000000000000, 0.0037634700000000 ] - [ 0.0036310200000000, 0.0000000000000000, 0.0038493500000000 ] - [ -0.0027932800000000, -0.0003875200000000, 0.0032346600000000 ] - [ -0.0031728900000000, 0.0000415300000000, 0.0020901200000000 ] - [ -0.0027932800000000, 0.0003875200000000, 0.0032346600000000 ] - [ -0.0031728900000000, -0.0000415300000000, 0.0020901200000000 ] - [ 0.0741231300000000, 0.0000000000000000, -0.2438649500000000 ] - [ -0.0000437900000000, 0.0000000000000000, -0.0011427800000000 ] - [ -0.0008780400000000, 0.0000000000000000, -0.0021639100000000 ] - [ -0.0004079500000000, 0.0000000000000000, -0.0009467900000000 ] - [ -0.0149487400000000, -0.0238102900000000, -0.0326620600000000 ] - [ 0.0135955000000000, 0.0020992800000000, 0.0072373800000000 ] - [ 0.0120369600000000, 0.0005407800000000, 0.0066598000000000 ] - [ 0.0135622900000000, 0.0021433300000000, 0.0073820300000000 ] - [ -0.0149487400000000, 0.0238102900000000, -0.0326620600000000 ] - [ 0.0135955000000000, -0.0020992800000000, 0.0072373800000000 ] - [ 0.0120369600000000, -0.0005407800000000, 0.0066598000000000 ] - [ 0.0135622900000000, -0.0021433300000000, 0.0073820300000000 ] - [ 0.0000569000000000, 0.0008208400000000, 0.0050109300000000 ] - [ 0.0009474800000000, -0.0000062000000000, -0.0009941000000000 ] - [ 0.0000569000000000, -0.0008208400000000, 0.0050109300000000 ] - [ 0.0009474800000000, 0.0000062000000000, -0.0009941000000000 ] - [ -0.0138635700000000, 0.0005635900000000, 0.0079122600000000 ] - [ -0.0130476800000000, 0.0019890700000000, 0.0074315800000000 ] - [ -0.0155835500000000, 0.0097931000000000, 0.0126226500000000 ] - [ -0.0131662600000000, 0.0021824400000000, 0.0075897000000000 ] - [ -0.0155835500000000, -0.0097931000000000, 0.0126226500000000 ] - [ -0.0131662600000000, -0.0021824400000000, 0.0075897000000000 ] - [ -0.0138635700000000, -0.0005635900000000, 0.0079122600000000 ] - [ -0.0130476800000000, -0.0019890700000000, 0.0074315800000000 ] - [ 0.0008697100000000, -0.0001896800000000, 0.0023532900000000 ] - [ 0.0006820000000000, 0.0001892900000000, 0.0029551500000000 ] - [ 0.0008697100000000, 0.0001896800000000, 0.0023532900000000 ] - [ 0.0006820000000000, -0.0001892900000000, 0.0029551500000000 ] - [ 0.0204535200000000, 0.0003049800000000, -0.0059633600000000 ] - [ 0.0115712700000000, -0.0008312700000000, -0.0075569200000000 ] - [ 0.0134550200000000, -0.0026183300000000, -0.0075303400000000 ] - [ 0.0134820400000000, -0.0021218300000000, -0.0074025600000000 ] - [ -0.0013279300000000, 0.0000000000000000, -0.0051912700000000 ] - [ 0.0011140300000000, 0.0000000000000000, -0.0046437200000000 ] - [ -0.0006088000000000, 0.0000000000000000, 0.0006603000000000 ] - [ -0.0005083600000000, 0.0000000000000000, 0.0005877400000000 ] - [ -0.0135454900000000, -0.0016613400000000, -0.0076082500000000 ] - [ -0.0109475000000000, 0.0007709100000000, -0.0059003500000000 ] - [ -0.0133575000000000, -0.0021200200000000, -0.0073520300000000 ] - [ -0.0124966900000000, -0.0032651600000000, -0.0069713500000000 ] - [ -0.0133575000000000, 0.0021200200000000, -0.0073520300000000 ] - [ -0.0124966900000000, 0.0032651600000000, -0.0069713500000000 ] - [ -0.0135454900000000, 0.0016613400000000, -0.0076082500000000 ] - [ -0.0109475000000000, -0.0007709100000000, -0.0059003500000000 ] - [ 0.0204535200000000, -0.0003049800000000, -0.0059633600000000 ] - [ 0.0115712700000000, 0.0008312700000000, -0.0075569200000000 ] - [ 0.0134550200000000, 0.0026183300000000, -0.0075303400000000 ] - [ 0.0134820400000000, 0.0021218300000000, -0.0074025600000000 ]- atom: 33 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0298313000000000, 0.0000000000000000, -0.0112988300000000 ] - [ 0.0093512000000000, 0.0000000000000000, -0.0071909400000000 ] - [ 0.0132905800000000, 0.0000000000000000, -0.0060399600000000 ] - [ 0.0122867400000000, 0.0000000000000000, -0.0063176800000000 ] - [ 0.0094770600000000, 0.0000000000000000, 0.0058362600000000 ] - [ 0.0197573600000000, 0.0000000000000000, 0.0018384300000000 ] - [ 0.0121758500000000, 0.0000000000000000, 0.0062897200000000 ] - [ 0.0136346400000000, 0.0000000000000000, 0.0061530600000000 ] - [ -0.0138730100000000, 0.0022424400000000, 0.0067845800000000 ] - [ -0.0133836400000000, -0.0018341900000000, 0.0056811500000000 ] - [ -0.0138730100000000, -0.0022424400000000, 0.0067845800000000 ] - [ -0.0133836400000000, 0.0018341900000000, 0.0056811500000000 ] - [ -0.0101473300000000, -0.0003501000000000, -0.0063876800000000 ] - [ -0.0143551600000000, -0.0001179400000000, -0.0060080500000000 ] - [ -0.0101473300000000, 0.0003501000000000, -0.0063876800000000 ] - [ -0.0143551600000000, 0.0001179400000000, -0.0060080500000000 ] - [ -0.0039815200000000, 0.0000000000000000, -0.0014882200000000 ] - [ -0.0087731400000000, 0.0000000000000000, -0.0041665900000000 ] - [ -0.0062071000000000, 0.0000000000000000, -0.0036545400000000 ] - [ -0.0071229500000000, 0.0000000000000000, -0.0041877800000000 ] - [ -0.0095685400000000, 0.0000000000000000, 0.0059551700000000 ] - [ -0.0068893900000000, 0.0000000000000000, 0.0056243200000000 ] - [ -0.0071189800000000, 0.0000000000000000, 0.0042863700000000 ] - [ -0.0062745000000000, 0.0000000000000000, 0.0039661800000000 ] - [ 0.0061286600000000, 0.0007790800000000, 0.0034465400000000 ] - [ 0.0058719500000000, -0.0025137900000000, 0.0038256200000000 ] - [ 0.0061286600000000, -0.0007790800000000, 0.0034465400000000 ] - [ 0.0058719500000000, 0.0025137900000000, 0.0038256200000000 ] - [ 0.0096454400000000, 0.0029426200000000, -0.0053777400000000 ] - [ 0.0057010900000000, -0.0004018900000000, -0.0037556100000000 ] - [ 0.0096454400000000, -0.0029426200000000, -0.0053777400000000 ] - [ 0.0057010900000000, 0.0004018900000000, -0.0037556100000000 ] - [ -0.0395581200000000, 0.0000000000000000, 0.0217464600000000 ] - [ 0.0045858600000000, 0.0000000000000000, -0.0039905800000000 ] - [ 0.0029610000000000, 0.0000000000000000, -0.0034333700000000 ] - [ 0.0036717000000000, 0.0000000000000000, -0.0037825400000000 ] - [ -0.0038079100000000, -0.0001537400000000, -0.0040337400000000 ] - [ -0.0029114000000000, 0.0001613300000000, -0.0034929100000000 ] - [ -0.0038079100000000, 0.0001537400000000, -0.0040337400000000 ] - [ -0.0029114000000000, -0.0001613300000000, -0.0034929100000000 ] - [ 0.0073817200000000, 0.0000000000000000, 0.0059327900000000 ] - [ 0.0073214300000000, 0.0000000000000000, 0.0030352700000000 ] - [ 0.0034165300000000, 0.0000000000000000, 0.0037374900000000 ] - [ 0.0034178400000000, 0.0000000000000000, 0.0036842600000000 ] - [ -0.0027196300000000, -0.0002037800000000, 0.0033273500000000 ] - [ -0.0039218300000000, 0.0002220000000000, 0.0037596400000000 ] - [ -0.0027196300000000, 0.0002037800000000, 0.0033273500000000 ] - [ -0.0039218300000000, -0.0002220000000000, 0.0037596400000000 ] - [ -0.0020705900000000, 0.0000000000000000, -0.0064502500000000 ] - [ 0.0003966600000000, 0.0000000000000000, -0.0005060000000000 ] - [ -0.0008419400000000, 0.0000000000000000, -0.0014778500000000 ] - [ -0.0003785100000000, 0.0000000000000000, -0.0008013500000000 ] - [ 0.0103301900000000, 0.0017650200000000, 0.0067831600000000 ] - [ 0.0146410900000000, 0.0022829000000000, 0.0077019500000000 ] - [ 0.0127755000000000, 0.0019446200000000, 0.0072876500000000 ] - [ 0.0137626400000000, 0.0021166600000000, 0.0074921400000000 ] - [ 0.0103301900000000, -0.0017650200000000, 0.0067831600000000 ] - [ 0.0146410900000000, -0.0022829000000000, 0.0077019500000000 ] - [ 0.0127755000000000, -0.0019446200000000, 0.0072876500000000 ] - [ 0.0137626400000000, -0.0021166600000000, 0.0074921400000000 ] - [ -0.0000777900000000, -0.0004994900000000, 0.0005096400000000 ] - [ 0.0010823700000000, 0.0000987700000000, -0.0014322600000000 ] - [ -0.0000777900000000, 0.0004994900000000, 0.0005096400000000 ] - [ 0.0010823700000000, -0.0000987700000000, -0.0014322600000000 ] - [ -0.0135890600000000, 0.0009142800000000, 0.0073812400000000 ] - [ -0.0129517800000000, 0.0023277100000000, 0.0073474000000000 ] - [ -0.0113074800000000, 0.0092986200000000, 0.0056022400000000 ] - [ -0.0123629400000000, 0.0012804600000000, 0.0072762800000000 ] - [ -0.0113074800000000, -0.0092986200000000, 0.0056022400000000 ] - [ -0.0123629400000000, -0.0012804600000000, 0.0072762800000000 ] - [ -0.0135890600000000, -0.0009142800000000, 0.0073812400000000 ] - [ -0.0129517800000000, -0.0023277100000000, 0.0073474000000000 ] - [ 0.0009843000000000, -0.0002810100000000, 0.0015355100000000 ] - [ 0.0006766100000000, 0.0007874300000000, 0.0013841000000000 ] - [ 0.0009843000000000, 0.0002810100000000, 0.0015355100000000 ] - [ 0.0006766100000000, -0.0007874300000000, 0.0013841000000000 ] - [ 0.0169051700000000, 0.0006454500000000, -0.0091601200000000 ] - [ 0.0148838600000000, -0.0034586200000000, -0.0077467400000000 ] - [ 0.0135462500000000, -0.0025119700000000, -0.0075287800000000 ] - [ 0.0132321400000000, -0.0017451800000000, -0.0073339100000000 ] - [ -0.0001525300000000, 0.0000000000000000, -0.0002392600000000 ] - [ 0.0019737000000000, 0.0000000000000000, -0.0024049300000000 ] - [ -0.0005088100000000, 0.0000000000000000, 0.0007458100000000 ] - [ -0.0006975500000000, 0.0000000000000000, 0.0010809000000000 ] - [ -0.0126008400000000, -0.0025247000000000, -0.0071896100000000 ] - [ -0.0126068200000000, 0.0017405800000000, -0.0090454200000000 ] - [ -0.0127250900000000, -0.0017095800000000, -0.0072179400000000 ] - [ -0.0142190300000000, -0.0032039300000000, -0.0076566000000000 ] - [ -0.0127250900000000, 0.0017095800000000, -0.0072179400000000 ] - [ -0.0142190300000000, 0.0032039300000000, -0.0076566000000000 ] - [ -0.0126008400000000, 0.0025247000000000, -0.0071896100000000 ] - [ -0.0126068200000000, -0.0017405800000000, -0.0090454200000000 ] - [ 0.0169051700000000, -0.0006454500000000, -0.0091601200000000 ] - [ 0.0148838600000000, 0.0034586200000000, -0.0077467400000000 ] - [ 0.0135462500000000, 0.0025119700000000, -0.0075287800000000 ] - [ 0.0132321400000000, 0.0017451800000000, -0.0073339100000000 ]- atom: 33 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0031718600000000, 0.0000000000000000, -0.0016913000000000 ] - [ 0.0163260900000000, 0.0000000000000000, -0.0052076700000000 ] - [ 0.0124016800000000, 0.0000000000000000, -0.0063707600000000 ] - [ 0.0133939800000000, 0.0000000000000000, -0.0060912900000000 ] - [ 0.0161987900000000, 0.0000000000000000, 0.0065663700000000 ] - [ 0.0058726000000000, 0.0000000000000000, 0.0108557300000000 ] - [ 0.0135094500000000, 0.0000000000000000, 0.0061151600000000 ] - [ 0.0120504200000000, 0.0000000000000000, 0.0062564400000000 ] - [ -0.0118036000000000, -0.0022207400000000, 0.0056212400000000 ] - [ -0.0123100200000000, 0.0018370000000000, 0.0067238600000000 ] - [ -0.0118036000000000, 0.0022207400000000, 0.0056212400000000 ] - [ -0.0123100200000000, -0.0018370000000000, 0.0067238600000000 ] - [ -0.0155366500000000, 0.0003371600000000, -0.0060121300000000 ] - [ -0.0113343300000000, 0.0001208300000000, -0.0063997600000000 ] - [ -0.0155366500000000, -0.0003371600000000, -0.0060121300000000 ] - [ -0.0113343300000000, -0.0001208300000000, -0.0063997600000000 ] - [ -0.0093331000000000, 0.0000000000000000, -0.0065099900000000 ] - [ -0.0045770800000000, 0.0000000000000000, -0.0038778300000000 ] - [ -0.0071395800000000, 0.0000000000000000, -0.0043832300000000 ] - [ -0.0062294800000000, 0.0000000000000000, -0.0038533700000000 ] - [ -0.0038015600000000, 0.0000000000000000, 0.0021021700000000 ] - [ -0.0064760200000000, 0.0000000000000000, 0.0023952400000000 ] - [ -0.0062284800000000, 0.0000000000000000, 0.0037519000000000 ] - [ -0.0070753300000000, 0.0000000000000000, 0.0040716700000000 ] - [ 0.0072240400000000, -0.0007724500000000, 0.0045917600000000 ] - [ 0.0074691400000000, 0.0025112600000000, 0.0042127900000000 ] - [ 0.0072240400000000, 0.0007724500000000, 0.0045917600000000 ] - [ 0.0074691400000000, -0.0025112600000000, 0.0042127900000000 ] - [ 0.0037297700000000, -0.0029625200000000, -0.0026797600000000 ] - [ 0.0076448000000000, 0.0004030100000000, -0.0042837400000000 ] - [ 0.0037297700000000, 0.0029625200000000, -0.0026797600000000 ] - [ 0.0076448000000000, -0.0004030100000000, -0.0042837400000000 ] - [ 0.0452982500000000, 0.0000000000000000, -0.0286392700000000 ] - [ 0.0021487300000000, 0.0000000000000000, -0.0033291200000000 ] - [ 0.0037632900000000, 0.0000000000000000, -0.0038812800000000 ] - [ 0.0030515900000000, 0.0000000000000000, -0.0035310000000000 ] - [ -0.0029228600000000, 0.0001544700000000, -0.0032828000000000 ] - [ -0.0038141300000000, -0.0001592200000000, -0.0038206600000000 ] - [ -0.0029228600000000, -0.0001544700000000, -0.0032828000000000 ] - [ -0.0038141300000000, 0.0001592200000000, -0.0038206600000000 ] - [ -0.0005953000000000, 0.0000000000000000, 0.0014068800000000 ] - [ -0.0006562800000000, 0.0000000000000000, 0.0043045200000000 ] - [ 0.0033116900000000, 0.0000000000000000, 0.0035770900000000 ] - [ 0.0033119300000000, 0.0000000000000000, 0.0036333900000000 ] - [ -0.0040043900000000, 0.0002021300000000, 0.0039859100000000 ] - [ -0.0028043700000000, -0.0002185300000000, 0.0035549500000000 ] - [ -0.0040043900000000, -0.0002021300000000, 0.0039859100000000 ] - [ -0.0028043700000000, 0.0002185300000000, 0.0035549500000000 ] - [ 0.0008332600000000, 0.0000000000000000, 0.0043455000000000 ] - [ -0.0016078600000000, 0.0000000000000000, -0.0015545200000000 ] - [ -0.0003712600000000, 0.0000000000000000, -0.0005915800000000 ] - [ -0.0008390100000000, 0.0000000000000000, -0.0012594700000000 ] - [ 0.0163137500000000, 0.0023737800000000, 0.0080074700000000 ] - [ 0.0120237500000000, 0.0018531500000000, 0.0071190600000000 ] - [ 0.0138841100000000, 0.0021953500000000, 0.0075318300000000 ] - [ 0.0129013400000000, 0.0020244400000000, 0.0073296900000000 ] - [ 0.0163137500000000, -0.0023737800000000, 0.0080074700000000 ] - [ 0.0120237500000000, -0.0018531500000000, 0.0071190600000000 ] - [ 0.0138841100000000, -0.0021953500000000, 0.0075318300000000 ] - [ 0.0129013400000000, -0.0020244400000000, 0.0073296900000000 ] - [ 0.0012878600000000, 0.0005071100000000, -0.0025689400000000 ] - [ 0.0001320800000000, -0.0000980200000000, -0.0006378700000000 ] - [ 0.0012878600000000, -0.0005071100000000, -0.0025689400000000 ] - [ 0.0001320800000000, 0.0000980200000000, -0.0006378700000000 ] - [ -0.0130860100000000, 0.0032312000000000, 0.0074432500000000 ] - [ -0.0137190700000000, 0.0018287300000000, 0.0074776900000000 ] - [ -0.0153400600000000, -0.0050980400000000, 0.0091966800000000 ] - [ -0.0142884700000000, 0.0028500200000000, 0.0075390700000000 ] - [ -0.0153400600000000, 0.0050980400000000, 0.0091966800000000 ] - [ -0.0142884700000000, -0.0028500200000000, 0.0075390700000000 ] - [ -0.0130860100000000, -0.0032312000000000, 0.0074432500000000 ] - [ -0.0137190700000000, -0.0018287300000000, 0.0074776900000000 ] - [ 0.0002303700000000, 0.0002800800000000, 0.0005286600000000 ] - [ 0.0005392300000000, -0.0007839100000000, 0.0006851700000000 ] - [ 0.0002303700000000, -0.0002800800000000, 0.0005286600000000 ] - [ 0.0005392300000000, 0.0007839100000000, 0.0006851700000000 ] - [ 0.0097902200000000, -0.0047422200000000, -0.0056726000000000 ] - [ 0.0117759400000000, -0.0006822200000000, -0.0070807800000000 ] - [ 0.0131146700000000, -0.0016301900000000, -0.0072915400000000 ] - [ 0.0134333200000000, -0.0023946800000000, -0.0074890500000000 ] - [ -0.0010624100000000, 0.0000000000000000, 0.0022944600000000 ] - [ -0.0031969200000000, 0.0000000000000000, 0.0044527000000000 ] - [ -0.0007007100000000, 0.0000000000000000, 0.0013281400000000 ] - [ -0.0005128900000000, 0.0000000000000000, 0.0009887000000000 ] - [ -0.0140605100000000, -0.0016243300000000, -0.0076314000000000 ] - [ -0.0140432000000000, -0.0058788700000000, -0.0057695400000000 ] - [ -0.0139324900000000, -0.0024277000000000, -0.0076006200000000 ] - [ -0.0124425500000000, -0.0009402400000000, -0.0071650800000000 ] - [ -0.0139324900000000, 0.0024277000000000, -0.0076006200000000 ] - [ -0.0124425500000000, 0.0009402400000000, -0.0071650800000000 ] - [ -0.0140605100000000, 0.0016243300000000, -0.0076314000000000 ] - [ -0.0140432000000000, 0.0058788700000000, -0.0057695400000000 ] - [ 0.0097902200000000, 0.0047422200000000, -0.0056726000000000 ] - [ 0.0117759400000000, 0.0006822200000000, -0.0070807800000000 ] - [ 0.0131146700000000, 0.0016301900000000, -0.0072915400000000 ] - [ 0.0134333200000000, 0.0023946800000000, -0.0074890500000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0128176700000000, 0.0061936000000000, -0.0061897300000000 ] - [ 0.0128525600000000, 0.0005909500000000, -0.0062049700000000 ] - [ 0.0128521200000000, -0.0024086300000000, -0.0062036900000000 ] - [ 0.0128510300000000, -0.0004790700000000, -0.0062030100000000 ] - [ 0.0128537400000000, 0.0004226400000000, 0.0062054500000000 ] - [ 0.0128684000000000, 0.0028712200000000, 0.0061593700000000 ] - [ 0.0128515100000000, -0.0004671700000000, 0.0062034500000000 ] - [ 0.0128536900000000, -0.0014071100000000, 0.0062036500000000 ] - [ -0.0110359500000000, -0.0002589300000000, 0.0054021900000000 ] - [ -0.0137546700000000, -0.0002301800000000, 0.0057542800000000 ] - [ -0.0146807300000000, -0.0002433100000000, 0.0070152600000000 ] - [ -0.0119473000000000, -0.0002230900000000, 0.0066550300000000 ] - [ -0.0128325000000000, -0.0007933400000000, -0.0047350400000000 ] - [ -0.0128657600000000, 0.0000031800000000, -0.0062363300000000 ] - [ -0.0128673400000000, -0.0007771500000000, -0.0076838100000000 ] - [ -0.0128382200000000, 0.0000044100000000, -0.0061722100000000 ] - [ -0.0066727600000000, 0.0020857200000000, -0.0040155100000000 ] - [ -0.0066786300000000, 0.0003143500000000, -0.0040188500000000 ] - [ -0.0066771500000000, -0.0009014700000000, -0.0040182700000000 ] - [ -0.0066771200000000, -0.0003111000000000, -0.0040195800000000 ] - [ -0.0066727600000000, 0.0003396800000000, 0.0040170200000000 ] - [ -0.0066763100000000, 0.0013364100000000, 0.0040369200000000 ] - [ -0.0066776000000000, -0.0006873700000000, 0.0040200200000000 ] - [ -0.0066747700000000, -0.0006977500000000, 0.0040177400000000 ] - [ 0.0072466800000000, -0.0000104700000000, 0.0044074500000000 ] - [ 0.0057967700000000, -0.0012239700000000, 0.0039777200000000 ] - [ 0.0061035500000000, -0.0000064500000000, 0.0036277800000000 ] - [ 0.0075547400000000, -0.0012178200000000, 0.0040600600000000 ] - [ 0.0086512200000000, -0.0043695700000000, -0.0046418400000000 ] - [ 0.0066453100000000, -0.0000057600000000, -0.0040423300000000 ] - [ 0.0046647200000000, -0.0043734700000000, -0.0033933900000000 ] - [ 0.0067076500000000, -0.0000009700000000, -0.0039970700000000 ] - [ 0.0033296700000000, -0.0108803400000000, -0.0036169500000000 ] - [ 0.0033694000000000, -0.0000707700000000, -0.0036553700000000 ] - [ 0.0033650600000000, 0.0004190800000000, -0.0036531500000000 ] - [ 0.0033657600000000, 0.0000842400000000, -0.0036531600000000 ] - [ -0.0035189200000000, 0.0000326900000000, -0.0036125800000000 ] - [ -0.0032081300000000, 0.0000135500000000, -0.0036269500000000 ] - [ -0.0032145200000000, 0.0000292200000000, -0.0036934400000000 ] - [ -0.0035278800000000, 0.0000099300000000, -0.0036797900000000 ] - [ 0.0033597900000000, -0.0004420300000000, 0.0036479900000000 ] - [ 0.0033696600000000, -0.0004409000000000, 0.0036531500000000 ] - [ 0.0033696400000000, 0.0002117300000000, 0.0036549100000000 ] - [ 0.0033668400000000, 0.0002128300000000, 0.0036552500000000 ] - [ -0.0035688300000000, -0.0000201800000000, 0.0037728500000000 ] - [ -0.0031472100000000, 0.0000731800000000, 0.0037114300000000 ] - [ -0.0031622000000000, -0.0000230100000000, 0.0035340600000000 ] - [ -0.0035889900000000, 0.0000691500000000, 0.0035949500000000 ] - [ -0.0006058200000000, -0.0007806200000000, -0.0010279400000000 ] - [ -0.0006047600000000, -0.0000973300000000, -0.0010326400000000 ] - [ -0.0006046700000000, 0.0002839800000000, -0.0010365700000000 ] - [ -0.0006075600000000, 0.0000828300000000, -0.0010326300000000 ] - [ 0.0126992300000000, 0.0010345400000000, 0.0060336300000000 ] - [ 0.0132621700000000, 0.0018373500000000, 0.0073903100000000 ] - [ 0.0135620900000000, 0.0029448700000000, 0.0075886700000000 ] - [ 0.0133923000000000, 0.0023055600000000, 0.0074328000000000 ] - [ 0.0139512300000000, -0.0031190400000000, 0.0087820800000000 ] - [ 0.0133978700000000, -0.0023055100000000, 0.0074299400000000 ] - [ 0.0130952300000000, -0.0011981500000000, 0.0072328300000000 ] - [ 0.0132663600000000, -0.0018330600000000, 0.0073887700000000 ] - [ 0.0001875100000000, 0.0010951600000000, -0.0020639200000000 ] - [ 0.0006829200000000, -0.0000027800000000, -0.0010124700000000 ] - [ 0.0010337700000000, 0.0011073600000000, 0.0000167600000000 ] - [ 0.0005283600000000, -0.0000052500000000, -0.0010579800000000 ] - [ -0.0148831100000000, 0.0037454800000000, 0.0079148900000000 ] - [ -0.0132367700000000, 0.0022982500000000, 0.0074131200000000 ] - [ -0.0075932600000000, 0.0056504700000000, 0.0044772500000000 ] - [ -0.0134225900000000, 0.0018532300000000, 0.0074071500000000 ] - [ -0.0189756100000000, 0.0014880200000000, 0.0102986600000000 ] - [ -0.0132282200000000, -0.0022727900000000, 0.0074098700000000 ] - [ -0.0117521000000000, -0.0003942300000000, 0.0069008200000000 ] - [ -0.0134330400000000, -0.0018616800000000, 0.0074123400000000 ] - [ 0.0003045200000000, 0.0000272700000000, 0.0006668900000000 ] - [ 0.0012475800000000, 0.0005282000000000, 0.0012924900000000 ] - [ 0.0009103800000000, 0.0000240300000000, 0.0013998300000000 ] - [ -0.0000428900000000, 0.0005277800000000, 0.0007755000000000 ] - [ 0.0131746900000000, -0.0030528200000000, -0.0073141700000000 ] - [ 0.0133557100000000, -0.0027379000000000, -0.0077902100000000 ] - [ 0.0129873200000000, -0.0012133100000000, -0.0072571300000000 ] - [ 0.0132716600000000, -0.0015908300000000, -0.0073466500000000 ] - [ -0.0006066700000000, -0.0000985600000000, 0.0010341300000000 ] - [ -0.0005984900000000, 0.0000791300000000, 0.0010168800000000 ] - [ -0.0006026900000000, 0.0001272500000000, 0.0010347100000000 ] - [ -0.0006048600000000, 0.0002049200000000, 0.0010365400000000 ] - [ -0.0135177100000000, -0.0023741800000000, -0.0074785100000000 ] - [ -0.0114968600000000, -0.0004858700000000, -0.0095128100000000 ] - [ -0.0131189100000000, -0.0017869600000000, -0.0073302100000000 ] - [ -0.0131931600000000, -0.0011450700000000, -0.0072627800000000 ] - [ -0.0135339300000000, 0.0023553900000000, -0.0074885400000000 ] - [ -0.0134677900000000, 0.0029995500000000, -0.0075576200000000 ] - [ -0.0131377400000000, 0.0017646900000000, -0.0073424000000000 ] - [ -0.0151754000000000, 0.0036544000000000, -0.0052859200000000 ] - [ 0.0134693000000000, 0.0010997200000000, -0.0074984300000000 ] - [ 0.0133014800000000, 0.0014124800000000, -0.0070358700000000 ] - [ 0.0136749700000000, 0.0029287000000000, -0.0075657700000000 ] - [ 0.0133870000000000, 0.0025489600000000, -0.0074766600000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0092460300000000, 0.0000000000000000, -0.0032757500000000 ] - [ 0.0131923400000000, 0.0000000000000000, -0.0049419000000000 ] - [ 0.0126450500000000, 0.0000000000000000, -0.0063267700000000 ] - [ 0.0130956000000000, 0.0000000000000000, -0.0060615700000000 ] - [ 0.0134982400000000, 0.0000000000000000, 0.0057339400000000 ] - [ 0.0051584800000000, 0.0000000000000000, 0.0214487400000000 ] - [ 0.0131121600000000, 0.0000000000000000, 0.0061430900000000 ] - [ 0.0124998200000000, 0.0000000000000000, 0.0061700100000000 ] - [ -0.0121082400000000, -0.0012792800000000, 0.0056851800000000 ] - [ -0.0128719800000000, -0.0002300000000000, 0.0066763400000000 ] - [ -0.0121082400000000, 0.0012792800000000, 0.0056851800000000 ] - [ -0.0128719800000000, 0.0002300000000000, 0.0066763400000000 ] - [ -0.0141484100000000, 0.0019209900000000, -0.0068238300000000 ] - [ -0.0122884000000000, 0.0000598500000000, -0.0063891200000000 ] - [ -0.0141484100000000, -0.0019209900000000, -0.0068238300000000 ] - [ -0.0122884000000000, -0.0000598500000000, -0.0063891200000000 ] - [ -0.0112169700000000, 0.0000000000000000, -0.0104126100000000 ] - [ -0.0060666500000000, 0.0000000000000000, -0.0043124400000000 ] - [ -0.0069821900000000, 0.0000000000000000, -0.0043933100000000 ] - [ -0.0064588800000000, 0.0000000000000000, -0.0040040400000000 ] - [ -0.0049774800000000, 0.0000000000000000, 0.0026212300000000 ] - [ -0.0118751900000000, 0.0000000000000000, 0.0008485600000000 ] - [ -0.0064709200000000, 0.0000000000000000, 0.0038254200000000 ] - [ -0.0068279800000000, 0.0000000000000000, 0.0039118800000000 ] - [ 0.0068040500000000, -0.0000614600000000, 0.0044462500000000 ] - [ 0.0078654100000000, 0.0021776000000000, 0.0056046700000000 ] - [ 0.0068040500000000, 0.0000614600000000, 0.0044462500000000 ] - [ 0.0078654100000000, -0.0021776000000000, 0.0056046700000000 ] - [ 0.0058249000000000, -0.0023909700000000, -0.0013027500000000 ] - [ 0.0070568600000000, 0.0000906000000000, -0.0039471400000000 ] - [ 0.0058249000000000, 0.0023909700000000, -0.0013027500000000 ] - [ 0.0070568600000000, -0.0000906000000000, -0.0039471400000000 ] - [ 0.0288040600000000, 0.0000000000000000, -0.0513378400000000 ] - [ 0.0030338200000000, 0.0000000000000000, -0.0037100900000000 ] - [ 0.0035900100000000, 0.0000000000000000, -0.0038528900000000 ] - [ 0.0032373100000000, 0.0000000000000000, -0.0036239100000000 ] - [ -0.0029871300000000, -0.0000395900000000, -0.0032545400000000 ] - [ -0.0035307600000000, -0.0000271200000000, -0.0036159100000000 ] - [ -0.0029871300000000, 0.0000395900000000, -0.0032545400000000 ] - [ -0.0035307600000000, 0.0000271200000000, -0.0036159100000000 ] - [ 0.0039901400000000, 0.0000000000000000, 0.0030205500000000 ] - [ 0.0010981600000000, 0.0000000000000000, 0.0030204600000000 ] - [ 0.0033403900000000, 0.0000000000000000, 0.0035793800000000 ] - [ 0.0032853400000000, 0.0000000000000000, 0.0035807600000000 ] - [ -0.0036961100000000, 0.0001204500000000, 0.0038605700000000 ] - [ -0.0032627600000000, 0.0000565500000000, 0.0040121300000000 ] - [ -0.0036961100000000, -0.0001204500000000, 0.0038605700000000 ] - [ -0.0032627600000000, -0.0000565500000000, 0.0040121300000000 ] - [ -0.0009389400000000, 0.0000000000000000, 0.0075817700000000 ] - [ -0.0009027700000000, 0.0000000000000000, -0.0010581500000000 ] - [ -0.0005057800000000, 0.0000000000000000, -0.0006094100000000 ] - [ -0.0007195500000000, 0.0000000000000000, -0.0010881300000000 ] - [ 0.0166529400000000, 0.0011686400000000, 0.0115590400000000 ] - [ 0.0129819100000000, 0.0019961600000000, 0.0074075300000000 ] - [ 0.0136650300000000, 0.0023043800000000, 0.0075751600000000 ] - [ 0.0131526800000000, 0.0020443500000000, 0.0073922100000000 ] - [ 0.0166529400000000, -0.0011686400000000, 0.0115590400000000 ] - [ 0.0129819100000000, -0.0019961600000000, 0.0074075300000000 ] - [ 0.0136650300000000, -0.0023043800000000, 0.0075751600000000 ] - [ 0.0131526800000000, -0.0020443500000000, 0.0073922100000000 ] - [ 0.0009409800000000, -0.0004491300000000, -0.0027305900000000 ] - [ 0.0003410800000000, -0.0000351700000000, -0.0010013600000000 ] - [ 0.0009409800000000, 0.0004491300000000, -0.0027305900000000 ] - [ 0.0003410800000000, 0.0000351700000000, -0.0010013600000000 ] - [ -0.0134757200000000, 0.0029094800000000, 0.0073786500000000 ] - [ -0.0134664700000000, 0.0020455900000000, 0.0073908600000000 ] - [ -0.0154059700000000, -0.0025617100000000, 0.0071733000000000 ] - [ -0.0135084100000000, 0.0021721200000000, 0.0072957300000000 ] - [ -0.0154059700000000, 0.0025617100000000, 0.0071733000000000 ] - [ -0.0135084100000000, -0.0021721200000000, 0.0072957300000000 ] - [ -0.0134757200000000, -0.0029094800000000, 0.0073786500000000 ] - [ -0.0134664700000000, -0.0020455900000000, 0.0073908600000000 ] - [ 0.0004082200000000, 0.0001028500000000, 0.0005942700000000 ] - [ 0.0007650200000000, -0.0001560400000000, -0.0003271900000000 ] - [ 0.0004082200000000, -0.0001028500000000, 0.0005942700000000 ] - [ 0.0007650200000000, 0.0001560400000000, -0.0003271900000000 ] - [ 0.0110816800000000, -0.0037010400000000, -0.0060702900000000 ] - [ 0.0143181500000000, -0.0019972200000000, -0.0070522000000000 ] - [ 0.0131935400000000, -0.0018061400000000, -0.0073128200000000 ] - [ 0.0133421500000000, -0.0020993800000000, -0.0074395800000000 ] - [ -0.0007193800000000, 0.0000000000000000, 0.0021401200000000 ] - [ -0.0010359300000000, 0.0000000000000000, 0.0165362300000000 ] - [ -0.0006238800000000, 0.0000000000000000, 0.0012485500000000 ] - [ -0.0005879800000000, 0.0000000000000000, 0.0012061700000000 ] - [ -0.0135204700000000, -0.0020777800000000, -0.0074419200000000 ] - [ -0.0156504900000000, -0.0067800500000000, -0.0063298600000000 ] - [ -0.0135098300000000, -0.0021481300000000, -0.0074853500000000 ] - [ -0.0129216900000000, -0.0009885300000000, -0.0073314500000000 ] - [ -0.0135098300000000, 0.0021481300000000, -0.0074853500000000 ] - [ -0.0129216900000000, 0.0009885300000000, -0.0073314500000000 ] - [ -0.0135204700000000, 0.0020777800000000, -0.0074419200000000 ] - [ -0.0156504900000000, 0.0067800500000000, -0.0063298600000000 ] - [ 0.0110816800000000, 0.0037010400000000, -0.0060702900000000 ] - [ 0.0143181500000000, 0.0019972200000000, -0.0070522000000000 ] - [ 0.0131935400000000, 0.0018061400000000, -0.0073128200000000 ] - [ 0.0133421500000000, 0.0020993800000000, -0.0074395800000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0167297200000000, 0.0000000000000000, -0.0092532800000000 ] - [ 0.0125081700000000, 0.0000000000000000, -0.0074686000000000 ] - [ 0.0130427100000000, 0.0000000000000000, -0.0060882000000000 ] - [ 0.0125930000000000, 0.0000000000000000, -0.0063488200000000 ] - [ 0.0122074300000000, 0.0000000000000000, 0.0066803400000000 ] - [ 0.0198544800000000, 0.0000000000000000, -0.0079016100000000 ] - [ 0.0125789400000000, 0.0000000000000000, 0.0062638400000000 ] - [ 0.0131825100000000, 0.0000000000000000, 0.0062432700000000 ] - [ -0.0135652200000000, 0.0012769700000000, 0.0067139900000000 ] - [ -0.0128144500000000, 0.0002449500000000, 0.0057294500000000 ] - [ -0.0135652200000000, -0.0012769700000000, 0.0067139900000000 ] - [ -0.0128144500000000, -0.0002449500000000, 0.0057294500000000 ] - [ -0.0115541000000000, -0.0019009200000000, -0.0055697800000000 ] - [ -0.0133902700000000, -0.0000600200000000, -0.0060207400000000 ] - [ -0.0115541000000000, 0.0019009200000000, -0.0055697800000000 ] - [ -0.0133902700000000, 0.0000600200000000, -0.0060207400000000 ] - [ -0.0021549400000000, 0.0000000000000000, 0.0023533600000000 ] - [ -0.0072710000000000, 0.0000000000000000, -0.0037234900000000 ] - [ -0.0063728700000000, 0.0000000000000000, -0.0036492700000000 ] - [ -0.0068908500000000, 0.0000000000000000, -0.0040357400000000 ] - [ -0.0083673800000000, 0.0000000000000000, 0.0054115200000000 ] - [ -0.0014919400000000, 0.0000000000000000, 0.0070316400000000 ] - [ -0.0068773600000000, 0.0000000000000000, 0.0042106300000000 ] - [ -0.0065252500000000, 0.0000000000000000, 0.0041247000000000 ] - [ 0.0065520100000000, 0.0000586100000000, 0.0035972600000000 ] - [ 0.0054903000000000, -0.0021641100000000, 0.0024538600000000 ] - [ 0.0065520100000000, -0.0000586100000000, 0.0035972600000000 ] - [ 0.0054903000000000, 0.0021641100000000, 0.0024538600000000 ] - [ 0.0075319900000000, 0.0023440200000000, -0.0067419400000000 ] - [ 0.0062988000000000, -0.0000915100000000, -0.0040951500000000 ] - [ 0.0075319900000000, -0.0023440200000000, -0.0067419400000000 ] - [ 0.0062988000000000, 0.0000915100000000, -0.0040951500000000 ] - [ -0.0215804000000000, 0.0000000000000000, 0.0429810200000000 ] - [ 0.0036928200000000, 0.0000000000000000, -0.0036048900000000 ] - [ 0.0031393300000000, 0.0000000000000000, -0.0034634900000000 ] - [ 0.0034855300000000, 0.0000000000000000, -0.0036877800000000 ] - [ -0.0037365700000000, 0.0000384600000000, -0.0040553300000000 ] - [ -0.0032013300000000, 0.0000281700000000, -0.0036988700000000 ] - [ -0.0037365700000000, -0.0000384600000000, -0.0040553300000000 ] - [ -0.0032013300000000, -0.0000281700000000, -0.0036988700000000 ] - [ 0.0027188200000000, 0.0000000000000000, 0.0042767800000000 ] - [ 0.0056200700000000, 0.0000000000000000, 0.0042761600000000 ] - [ 0.0033898500000000, 0.0000000000000000, 0.0037339900000000 ] - [ 0.0034446000000000, 0.0000000000000000, 0.0037359500000000 ] - [ -0.0030348800000000, -0.0001193400000000, 0.0034552300000000 ] - [ -0.0034643000000000, -0.0000580000000000, 0.0033041700000000 ] - [ -0.0030348800000000, 0.0001193400000000, 0.0034552300000000 ] - [ -0.0034643000000000, 0.0000580000000000, 0.0033041700000000 ] - [ -0.0002468400000000, 0.0000000000000000, -0.0096760000000000 ] - [ -0.0003140600000000, 0.0000000000000000, -0.0010087900000000 ] - [ -0.0007039800000000, 0.0000000000000000, -0.0014553900000000 ] - [ -0.0004990800000000, 0.0000000000000000, -0.0009756600000000 ] - [ 0.0100334600000000, 0.0029398500000000, 0.0033054900000000 ] - [ 0.0136722300000000, 0.0021431500000000, 0.0074106000000000 ] - [ 0.0129991000000000, 0.0018411100000000, 0.0072456600000000 ] - [ 0.0135065300000000, 0.0020969600000000, 0.0074290000000000 ] - [ 0.0100334600000000, -0.0029398500000000, 0.0033054900000000 ] - [ 0.0136722300000000, -0.0021431500000000, 0.0074106000000000 ] - [ 0.0129991000000000, -0.0018411100000000, 0.0072456600000000 ] - [ 0.0135065300000000, -0.0020969600000000, 0.0074290000000000 ] - [ 0.0002755200000000, 0.0004585800000000, 0.0006491800000000 ] - [ 0.0008695400000000, 0.0000363700000000, -0.0010647500000000 ] - [ 0.0002755200000000, -0.0004585800000000, 0.0006491800000000 ] - [ 0.0008695400000000, -0.0000363700000000, -0.0010647500000000 ] - [ -0.0131958100000000, 0.0012482100000000, 0.0074457300000000 ] - [ -0.0132085600000000, 0.0021121600000000, 0.0074358400000000 ] - [ -0.0112597000000000, 0.0066767300000000, 0.0076776000000000 ] - [ -0.0131509500000000, 0.0019640600000000, 0.0075232200000000 ] - [ -0.0112597000000000, -0.0066767300000000, 0.0076776000000000 ] - [ -0.0131509500000000, -0.0019640600000000, 0.0075232200000000 ] - [ -0.0131958100000000, -0.0012482100000000, 0.0074457300000000 ] - [ -0.0132085600000000, -0.0021121600000000, 0.0074358400000000 ] - [ 0.0008032100000000, -0.0001006000000000, 0.0014663200000000 ] - [ 0.0004529200000000, 0.0001610200000000, 0.0023857000000000 ] - [ 0.0008032100000000, 0.0001006000000000, 0.0014663200000000 ] - [ 0.0004529200000000, -0.0001610200000000, 0.0023857000000000 ] - [ 0.0155688800000000, -0.0004366300000000, -0.0087490500000000 ] - [ 0.0123167900000000, -0.0021227600000000, -0.0077365900000000 ] - [ 0.0134665600000000, -0.0023343500000000, -0.0075073900000000 ] - [ 0.0133217100000000, -0.0020451900000000, -0.0073840600000000 ] - [ -0.0004921100000000, 0.0000000000000000, -0.0000691500000000 ] - [ -0.0002336200000000, 0.0000000000000000, -0.0144035300000000 ] - [ -0.0005857500000000, 0.0000000000000000, 0.0008279300000000 ] - [ -0.0006223100000000, 0.0000000000000000, 0.0008639700000000 ] - [ -0.0131449300000000, -0.0020648300000000, -0.0073820500000000 ] - [ -0.0110301600000000, 0.0025891800000000, -0.0084972900000000 ] - [ -0.0131512500000000, -0.0019957200000000, -0.0073355800000000 ] - [ -0.0137361900000000, -0.0031455400000000, -0.0074904200000000 ] - [ -0.0131512500000000, 0.0019957200000000, -0.0073355800000000 ] - [ -0.0137361900000000, 0.0031455400000000, -0.0074904200000000 ] - [ -0.0131449300000000, 0.0020648300000000, -0.0073820500000000 ] - [ -0.0110301600000000, -0.0025891800000000, -0.0084972900000000 ] - [ 0.0155688800000000, 0.0004366300000000, -0.0087490500000000 ] - [ 0.0123167900000000, 0.0021227600000000, -0.0077365900000000 ] - [ 0.0134665600000000, 0.0023343500000000, -0.0075073900000000 ] - [ 0.0133217100000000, 0.0020451900000000, -0.0073840600000000 ]- atom: 49 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0359372900000000, 0.0000000000000000, 0.0237275500000000 ] - [ 0.0098101700000000, 0.0000000000000000, -0.0054112900000000 ] - [ 0.0134689400000000, 0.0000000000000000, -0.0061484700000000 ] - [ 0.0121816200000000, 0.0000000000000000, -0.0061769600000000 ] - [ 0.0098199600000000, 0.0000000000000000, 0.0067425500000000 ] - [ 0.0121724700000000, 0.0000000000000000, 0.0037184600000000 ] - [ 0.0125103200000000, 0.0000000000000000, 0.0062767000000000 ] - [ 0.0131438000000000, 0.0000000000000000, 0.0060276700000000 ] - [ -0.0121552800000000, 0.0027796000000000, 0.0059710600000000 ] - [ -0.0138239900000000, -0.0015754100000000, 0.0065848100000000 ] - [ -0.0121552800000000, -0.0027796000000000, 0.0059710600000000 ] - [ -0.0138239900000000, 0.0015754100000000, 0.0065848100000000 ] - [ -0.0117891500000000, -0.0017491100000000, -0.0068553200000000 ] - [ -0.0140307000000000, 0.0003041000000000, -0.0060567900000000 ] - [ -0.0117891500000000, 0.0017491100000000, -0.0068553200000000 ] - [ -0.0140307000000000, -0.0003041000000000, -0.0060567900000000 ] - [ 0.0493585500000000, 0.0000000000000000, -0.0807401200000000 ] - [ -0.0081518200000000, 0.0000000000000000, -0.0045850200000000 ] - [ -0.0061410400000000, 0.0000000000000000, -0.0037493100000000 ] - [ -0.0071165900000000, 0.0000000000000000, -0.0042265700000000 ] - [ -0.0108188100000000, 0.0000000000000000, 0.0057650400000000 ] - [ -0.0133759000000000, 0.0000000000000000, 0.0033014000000000 ] - [ -0.0068683400000000, 0.0000000000000000, 0.0041205700000000 ] - [ -0.0066334400000000, 0.0000000000000000, 0.0040154500000000 ] - [ 0.0066480600000000, 0.0009221100000000, 0.0037591600000000 ] - [ 0.0064399200000000, -0.0004462200000000, 0.0039422600000000 ] - [ 0.0066480600000000, -0.0009221100000000, 0.0037591600000000 ] - [ 0.0064399200000000, 0.0004462200000000, 0.0039422600000000 ] - [ 0.0081219100000000, 0.0002942000000000, -0.0045867500000000 ] - [ 0.0059098500000000, -0.0000550600000000, -0.0036801000000000 ] - [ 0.0081219100000000, -0.0002942000000000, -0.0045867500000000 ] - [ 0.0059098500000000, 0.0000550600000000, -0.0036801000000000 ] - [ 0.0019147600000000, 0.0000000000000000, -0.0040005800000000 ] - [ 0.0043678800000000, 0.0000000000000000, -0.0039508200000000 ] - [ 0.0031261100000000, 0.0000000000000000, -0.0035569800000000 ] - [ 0.0035912400000000, 0.0000000000000000, -0.0037649400000000 ] - [ -0.0040492700000000, -0.0004227200000000, -0.0039904800000000 ] - [ -0.0028890200000000, 0.0000798400000000, -0.0033928500000000 ] - [ -0.0040492700000000, 0.0004227200000000, -0.0039904800000000 ] - [ -0.0028890200000000, -0.0000798400000000, -0.0033928500000000 ] - [ 0.0059438000000000, 0.0000000000000000, 0.0040621900000000 ] - [ 0.0038199100000000, 0.0000000000000000, 0.0037719000000000 ] - [ 0.0032711000000000, 0.0000000000000000, 0.0036412800000000 ] - [ 0.0034594400000000, 0.0000000000000000, 0.0036803900000000 ] - [ -0.0029873200000000, -0.0003035300000000, 0.0034581300000000 ] - [ -0.0032938000000000, 0.0006469400000000, 0.0038100800000000 ] - [ -0.0029873200000000, 0.0003035300000000, 0.0034581300000000 ] - [ -0.0032938000000000, -0.0006469400000000, 0.0038100800000000 ] - [ -0.0638843300000000, 0.0000000000000000, 0.0146376500000000 ] - [ 0.0002690200000000, 0.0000000000000000, -0.0004586800000000 ] - [ -0.0008489800000000, 0.0000000000000000, -0.0013010200000000 ] - [ -0.0003956400000000, 0.0000000000000000, -0.0008026300000000 ] - [ 0.0034856200000000, 0.0027711300000000, 0.0221501700000000 ] - [ 0.0143170100000000, 0.0020287800000000, 0.0076326800000000 ] - [ 0.0128352100000000, 0.0018421600000000, 0.0073519100000000 ] - [ 0.0136933800000000, 0.0022029300000000, 0.0074845700000000 ] - [ 0.0034856200000000, -0.0027711300000000, 0.0221501700000000 ] - [ 0.0143170100000000, -0.0020287800000000, 0.0076326800000000 ] - [ 0.0128352100000000, -0.0018421600000000, 0.0073519100000000 ] - [ 0.0136933800000000, -0.0022029300000000, 0.0074845700000000 ] - [ 0.0001035200000000, 0.0001282100000000, -0.0000403900000000 ] - [ 0.0009253000000000, -0.0000163600000000, -0.0014791600000000 ] - [ 0.0001035200000000, -0.0001282100000000, -0.0000403900000000 ] - [ 0.0009253000000000, 0.0000163600000000, -0.0014791600000000 ] - [ -0.0138907000000000, 0.0017674300000000, 0.0076290100000000 ] - [ -0.0128663000000000, 0.0021370700000000, 0.0072595900000000 ] - [ -0.0155186900000000, 0.0040975700000000, 0.0076567800000000 ] - [ -0.0123986500000000, 0.0016221600000000, 0.0070468800000000 ] - [ -0.0155186900000000, -0.0040975700000000, 0.0076567800000000 ] - [ -0.0123986500000000, -0.0016221600000000, 0.0070468800000000 ] - [ -0.0138907000000000, -0.0017674300000000, 0.0076290100000000 ] - [ -0.0128663000000000, -0.0021370700000000, 0.0072595900000000 ] - [ 0.0006708500000000, -0.0003431000000000, 0.0013700900000000 ] - [ 0.0005801800000000, 0.0001444600000000, 0.0008086900000000 ] - [ 0.0006708500000000, 0.0003431000000000, 0.0013700900000000 ] - [ 0.0005801800000000, -0.0001444600000000, 0.0008086900000000 ] - [ 0.0179558200000000, 0.0006200300000000, -0.0058155500000000 ] - [ 0.0169799900000000, -0.0045267900000000, -0.0080284100000000 ] - [ 0.0133396300000000, -0.0024054400000000, -0.0074412000000000 ] - [ 0.0135162300000000, -0.0017823100000000, -0.0074724900000000 ] - [ 0.0003157800000000, 0.0000000000000000, -0.0009436100000000 ] - [ 0.0003154900000000, 0.0000000000000000, 0.0027102000000000 ] - [ -0.0005934600000000, 0.0000000000000000, 0.0009215200000000 ] - [ -0.0005922600000000, 0.0000000000000000, 0.0011868400000000 ] - [ -0.0129493000000000, -0.0028072700000000, -0.0073845700000000 ] - [ -0.0131568100000000, -0.0014689500000000, -0.0072956100000000 ] - [ -0.0129395500000000, -0.0016647600000000, -0.0072697200000000 ] - [ -0.0134724700000000, -0.0023785500000000, -0.0073716800000000 ] - [ -0.0129395500000000, 0.0016647600000000, -0.0072697200000000 ] - [ -0.0134724700000000, 0.0023785500000000, -0.0073716800000000 ] - [ -0.0129493000000000, 0.0028072700000000, -0.0073845700000000 ] - [ -0.0131568100000000, 0.0014689500000000, -0.0072956100000000 ] - [ 0.0179558200000000, -0.0006200300000000, -0.0058155500000000 ] - [ 0.0169799900000000, 0.0045267900000000, -0.0080284100000000 ] - [ 0.0133396300000000, 0.0024054400000000, -0.0074412000000000 ] - [ 0.0135162300000000, 0.0017823100000000, -0.0074724900000000 ]- atom: 49 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0101532900000000, 0.0000000000000000, -0.0353479600000000 ] - [ 0.0158844400000000, 0.0000000000000000, -0.0070043800000000 ] - [ 0.0122193100000000, 0.0000000000000000, -0.0062593100000000 ] - [ 0.0135007500000000, 0.0000000000000000, -0.0062334300000000 ] - [ 0.0158714100000000, 0.0000000000000000, 0.0056713900000000 ] - [ 0.0134392700000000, 0.0000000000000000, 0.0086967600000000 ] - [ 0.0131756400000000, 0.0000000000000000, 0.0061279700000000 ] - [ 0.0125361600000000, 0.0000000000000000, 0.0063805800000000 ] - [ -0.0135154700000000, -0.0027578000000000, 0.0064390900000000 ] - [ -0.0118635400000000, 0.0015958900000000, 0.0058177600000000 ] - [ -0.0135154700000000, 0.0027578000000000, 0.0064390900000000 ] - [ -0.0118635400000000, -0.0015958900000000, 0.0058177600000000 ] - [ -0.0139037800000000, 0.0016987100000000, -0.0055498900000000 ] - [ -0.0116527200000000, -0.0003022900000000, -0.0063477800000000 ] - [ -0.0139037800000000, -0.0016987100000000, -0.0055498900000000 ] - [ -0.0116527200000000, 0.0003022900000000, -0.0063477800000000 ] - [ -0.0634119900000000, 0.0000000000000000, 0.0728892600000000 ] - [ -0.0051988500000000, 0.0000000000000000, -0.0034500800000000 ] - [ -0.0072097800000000, 0.0000000000000000, -0.0042885400000000 ] - [ -0.0062379000000000, 0.0000000000000000, -0.0038140300000000 ] - [ -0.0025663200000000, 0.0000000000000000, 0.0022962300000000 ] - [ 0.0000628700000000, 0.0000000000000000, 0.0047648500000000 ] - [ -0.0064816400000000, 0.0000000000000000, 0.0039209900000000 ] - [ -0.0067203200000000, 0.0000000000000000, 0.0040260300000000 ] - [ 0.0067095100000000, -0.0009211100000000, 0.0042781600000000 ] - [ 0.0069069100000000, 0.0004409300000000, 0.0040898800000000 ] - [ 0.0067095100000000, 0.0009211100000000, 0.0042781600000000 ] - [ 0.0069069100000000, -0.0004409300000000, 0.0040898800000000 ] - [ 0.0052298900000000, -0.0002915500000000, -0.0034654800000000 ] - [ 0.0074417700000000, 0.0000595200000000, -0.0043634900000000 ] - [ 0.0052298900000000, 0.0002915500000000, -0.0034654800000000 ] - [ 0.0074417700000000, -0.0000595200000000, -0.0043634900000000 ] - [ 0.0048149300000000, 0.0000000000000000, -0.0033126200000000 ] - [ 0.0023622100000000, 0.0000000000000000, -0.0033656100000000 ] - [ 0.0035971400000000, 0.0000000000000000, -0.0037569800000000 ] - [ 0.0031294700000000, 0.0000000000000000, -0.0035485800000000 ] - [ -0.0026830400000000, 0.0004296500000000, -0.0033272000000000 ] - [ -0.0038381800000000, -0.0000777800000000, -0.0039229100000000 ] - [ -0.0026830400000000, -0.0004296500000000, -0.0033272000000000 ] - [ -0.0038381800000000, 0.0000777800000000, -0.0039229100000000 ] - [ 0.0007736400000000, 0.0000000000000000, 0.0032604200000000 ] - [ 0.0029114500000000, 0.0000000000000000, 0.0035451100000000 ] - [ 0.0034574400000000, 0.0000000000000000, 0.0036756000000000 ] - [ 0.0032698300000000, 0.0000000000000000, 0.0036394300000000 ] - [ -0.0037381800000000, 0.0003030400000000, 0.0038563600000000 ] - [ -0.0034297500000000, -0.0006469200000000, 0.0034987000000000 ] - [ -0.0037381800000000, -0.0003030400000000, 0.0038563600000000 ] - [ -0.0034297500000000, 0.0006469200000000, 0.0034987000000000 ] - [ 0.0631721000000000, 0.0000000000000000, -0.0178088000000000 ] - [ -0.0014782600000000, 0.0000000000000000, -0.0016204500000000 ] - [ -0.0003608800000000, 0.0000000000000000, -0.0007805800000000 ] - [ -0.0008183100000000, 0.0000000000000000, -0.0012727900000000 ] - [ 0.0232197300000000, 0.0013267400000000, -0.0073094800000000 ] - [ 0.0123504600000000, 0.0021158500000000, 0.0071897200000000 ] - [ 0.0138307700000000, 0.0023000500000000, 0.0074703900000000 ] - [ 0.0129740000000000, 0.0019423300000000, 0.0073398000000000 ] - [ 0.0232197300000000, -0.0013267400000000, -0.0073094800000000 ] - [ 0.0123504600000000, -0.0021158500000000, 0.0071897200000000 ] - [ 0.0138307700000000, -0.0023000500000000, 0.0074703900000000 ] - [ 0.0129740000000000, -0.0019423300000000, 0.0073398000000000 ] - [ 0.0011069700000000, -0.0001225600000000, -0.0020232800000000 ] - [ 0.0002855400000000, 0.0000187100000000, -0.0005970600000000 ] - [ 0.0011069700000000, 0.0001225600000000, -0.0020232800000000 ] - [ 0.0002855400000000, -0.0000187100000000, -0.0005970600000000 ] - [ -0.0127785800000000, 0.0023814000000000, 0.0071970300000000 ] - [ -0.0138030300000000, 0.0020147100000000, 0.0075655300000000 ] - [ -0.0111512700000000, 0.0000482200000000, 0.0071622000000000 ] - [ -0.0142711400000000, 0.0025231700000000, 0.0077786900000000 ] - [ -0.0111512700000000, -0.0000482200000000, 0.0071622000000000 ] - [ -0.0142711400000000, -0.0025231700000000, 0.0077786900000000 ] - [ -0.0127785800000000, -0.0023814000000000, 0.0071970300000000 ] - [ -0.0138030300000000, -0.0020147100000000, 0.0075655300000000 ] - [ 0.0005391300000000, 0.0003436200000000, 0.0007081700000000 ] - [ 0.0006311600000000, -0.0001422000000000, 0.0012778500000000 ] - [ 0.0005391300000000, -0.0003436200000000, 0.0007081700000000 ] - [ 0.0006311600000000, 0.0001422000000000, 0.0012778500000000 ] - [ 0.0087765600000000, -0.0047210000000000, -0.0089737600000000 ] - [ 0.0096414200000000, 0.0004168200000000, -0.0067870700000000 ] - [ 0.0133287300000000, -0.0017407800000000, -0.0073836100000000 ] - [ 0.0131556600000000, -0.0023660900000000, -0.0073541200000000 ] - [ -0.0015233600000000, 0.0000000000000000, 0.0029893700000000 ] - [ -0.0015234800000000, 0.0000000000000000, -0.0006699900000000 ] - [ -0.0006171900000000, 0.0000000000000000, 0.0011568300000000 ] - [ -0.0006161400000000, 0.0000000000000000, 0.0008885400000000 ] - [ -0.0137192100000000, -0.0013414100000000, -0.0074400300000000 ] - [ -0.0134919200000000, -0.0026576900000000, -0.0075199200000000 ] - [ -0.0137271300000000, -0.0024820700000000, -0.0075522000000000 ] - [ -0.0131914800000000, -0.0017699700000000, -0.0074496900000000 ] - [ -0.0137271300000000, 0.0024820700000000, -0.0075522000000000 ] - [ -0.0131914800000000, 0.0017699700000000, -0.0074496900000000 ] - [ -0.0137192100000000, 0.0013414100000000, -0.0074400300000000 ] - [ -0.0134919200000000, 0.0026576900000000, -0.0075199200000000 ] - [ 0.0087765600000000, 0.0047210000000000, -0.0089737600000000 ] - [ 0.0096414200000000, -0.0004168200000000, -0.0067870700000000 ] - [ 0.0133287300000000, 0.0017407800000000, -0.0073836100000000 ] - [ 0.0131556600000000, 0.0023660900000000, -0.0073541200000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0127837100000000, 0.0062062500000000, -0.0063344400000000 ] - [ 0.0128547400000000, 0.0002557900000000, -0.0062049700000000 ] - [ 0.0128528300000000, -0.0016920900000000, -0.0062059900000000 ] - [ 0.0128511000000000, -0.0003849300000000, -0.0062040000000000 ] - [ 0.0128575400000000, 0.0006451400000000, 0.0062082000000000 ] - [ 0.0128373300000000, 0.0030003000000000, 0.0061955300000000 ] - [ 0.0128525000000000, -0.0006448200000000, 0.0062036400000000 ] - [ 0.0128531700000000, -0.0009419700000000, 0.0062060700000000 ] - [ -0.0110854800000000, -0.0013725300000000, 0.0068425200000000 ] - [ -0.0136845100000000, 0.0001333500000000, 0.0064630600000000 ] - [ -0.0146266600000000, -0.0013673800000000, 0.0055545300000000 ] - [ -0.0120167600000000, 0.0001367700000000, 0.0059412500000000 ] - [ -0.0141401500000000, -0.0022752200000000, -0.0070604700000000 ] - [ -0.0126466800000000, 0.0000042700000000, -0.0062893700000000 ] - [ -0.0115596500000000, -0.0022492200000000, -0.0053362700000000 ] - [ -0.0130567500000000, 0.0000054100000000, -0.0061182100000000 ] - [ -0.0068739300000000, 0.0253043600000000, -0.0032560600000000 ] - [ -0.0066767900000000, 0.0002857300000000, -0.0040188200000000 ] - [ -0.0066737300000000, -0.0014601900000000, -0.0040185500000000 ] - [ -0.0066766400000000, -0.0002975000000000, -0.0040200600000000 ] - [ -0.0066747000000000, 0.0031746400000000, 0.0040208700000000 ] - [ -0.0066691200000000, 0.0009463400000000, 0.0040219500000000 ] - [ -0.0066764300000000, -0.0007987800000000, 0.0040188600000000 ] - [ -0.0066747900000000, -0.0008854200000000, 0.0040178100000000 ] - [ 0.0073336600000000, -0.0000138700000000, 0.0042144200000000 ] - [ 0.0065035300000000, -0.0000924200000000, 0.0038300400000000 ] - [ 0.0060172000000000, -0.0000078600000000, 0.0038272400000000 ] - [ 0.0068469700000000, -0.0000889500000000, 0.0042090700000000 ] - [ 0.0055579700000000, -0.0019764800000000, -0.0032059500000000 ] - [ 0.0067726300000000, 0.0000088400000000, -0.0040272900000000 ] - [ 0.0077949100000000, -0.0019755900000000, -0.0048396400000000 ] - [ 0.0065798400000000, 0.0000123400000000, -0.0040139700000000 ] - [ 0.0033699100000000, -0.0007796300000000, -0.0036523000000000 ] - [ 0.0033678800000000, -0.0000964100000000, -0.0036539300000000 ] - [ 0.0033657500000000, 0.0002840700000000, -0.0036527500000000 ] - [ 0.0033653600000000, 0.0000839400000000, -0.0036523500000000 ] - [ -0.0038654800000000, 0.0010914300000000, -0.0032011900000000 ] - [ -0.0032698100000000, -0.0000034200000000, -0.0036182500000000 ] - [ -0.0028626800000000, 0.0011087900000000, -0.0041108400000000 ] - [ -0.0034660400000000, -0.0000073200000000, -0.0036871100000000 ] - [ 0.0033564500000000, 0.0000801500000000, 0.0036592800000000 ] - [ 0.0033666600000000, -0.0000964900000000, 0.0036517000000000 ] - [ 0.0033683100000000, 0.0002065800000000, 0.0036526700000000 ] - [ 0.0033673000000000, 0.0001281900000000, 0.0036542600000000 ] - [ -0.0036466700000000, 0.0000243900000000, 0.0037542900000000 ] - [ -0.0025841100000000, 0.0005266400000000, 0.0034945800000000 ] - [ -0.0030850600000000, 0.0000226000000000, 0.0035518100000000 ] - [ -0.0041561700000000, 0.0005285800000000, 0.0038097500000000 ] - [ -0.0003351100000000, -0.0300086100000000, -0.0015240200000000 ] - [ -0.0006034300000000, -0.0000544000000000, -0.0010316700000000 ] - [ -0.0006032000000000, 0.0003775400000000, -0.0010318000000000 ] - [ -0.0006064700000000, 0.0000792600000000, -0.0010297100000000 ] - [ 0.0104427500000000, -0.0002619000000000, 0.0206251400000000 ] - [ 0.0132421200000000, 0.0018175700000000, 0.0073890000000000 ] - [ 0.0135010900000000, 0.0031396000000000, 0.0074266200000000 ] - [ 0.0134187500000000, 0.0023228200000000, 0.0074298100000000 ] - [ 0.0161922300000000, -0.0044496100000000, -0.0059781400000000 ] - [ 0.0134129500000000, -0.0023198600000000, 0.0074285000000000 ] - [ 0.0131482800000000, -0.0009955600000000, 0.0073887300000000 ] - [ 0.0132366400000000, -0.0018107000000000, 0.0073893500000000 ] - [ 0.0007331000000000, 0.0004219800000000, -0.0013942600000000 ] - [ 0.0005847800000000, -0.0000044100000000, -0.0009806900000000 ] - [ 0.0004763900000000, 0.0004179300000000, -0.0006632500000000 ] - [ 0.0006226600000000, -0.0000063900000000, -0.0010849300000000 ] - [ -0.0137356300000000, 0.0033093200000000, 0.0075867800000000 ] - [ -0.0133007100000000, 0.0022661400000000, 0.0073943200000000 ] - [ -0.0127733100000000, 0.0042719200000000, 0.0105295800000000 ] - [ -0.0133316700000000, 0.0018392900000000, 0.0074066000000000 ] - [ -0.0138698700000000, 0.0001384900000000, 0.0043127100000000 ] - [ -0.0133164000000000, -0.0022829800000000, 0.0074081300000000 ] - [ -0.0129198100000000, -0.0008327300000000, 0.0072332400000000 ] - [ -0.0133665200000000, -0.0018872600000000, 0.0074288800000000 ] - [ 0.0002625400000000, 0.0001018600000000, 0.0006224400000000 ] - [ 0.0007455400000000, -0.0000210500000000, 0.0010643800000000 ] - [ 0.0009485500000000, 0.0000982100000000, 0.0014385800000000 ] - [ 0.0004622300000000, -0.0000247200000000, 0.0009997400000000 ] - [ 0.0167933700000000, -0.0032762400000000, -0.0066711100000000 ] - [ 0.0136602000000000, -0.0025578000000000, -0.0074599300000000 ] - [ 0.0129827000000000, -0.0012081300000000, -0.0073788400000000 ] - [ 0.0133605600000000, -0.0015842100000000, -0.0074405100000000 ] - [ -0.0006057600000000, -0.0002696300000000, 0.0010275000000000 ] - [ -0.0006004800000000, -0.0002688400000000, 0.0010297100000000 ] - [ -0.0006017300000000, 0.0002197200000000, 0.0010339400000000 ] - [ -0.0006030300000000, 0.0002181500000000, 0.0010344200000000 ] - [ -0.0136163200000000, -0.0023987000000000, -0.0074921100000000 ] - [ -0.0127322700000000, -0.0022551900000000, -0.0072797000000000 ] - [ -0.0130384900000000, -0.0017382000000000, -0.0073349000000000 ] - [ -0.0135481400000000, -0.0016466900000000, -0.0075307100000000 ] - [ -0.0136128000000000, 0.0024006500000000, -0.0074817600000000 ] - [ -0.0131061200000000, 0.0024902600000000, -0.0072868600000000 ] - [ -0.0130379800000000, 0.0017344700000000, -0.0073270500000000 ] - [ -0.0139179100000000, 0.0018729000000000, -0.0075357000000000 ] - [ 0.0098678600000000, 0.0008669600000000, -0.0081367000000000 ] - [ 0.0129926500000000, 0.0015840700000000, -0.0073574900000000 ] - [ 0.0136722900000000, 0.0029258700000000, -0.0074375000000000 ] - [ 0.0132944600000000, 0.0025524400000000, -0.0073793300000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0301914900000000, 0.0000000000000000, 0.0286194500000000 ] - [ 0.0119665700000000, 0.0000000000000000, -0.0068644900000000 ] - [ 0.0134238700000000, 0.0000000000000000, -0.0055360500000000 ] - [ 0.0121465400000000, 0.0000000000000000, -0.0064214600000000 ] - [ 0.0112688100000000, 0.0000000000000000, 0.0063631400000000 ] - [ -0.0012798300000000, 0.0000000000000000, -0.0043428600000000 ] - [ 0.0125936400000000, 0.0000000000000000, 0.0062216400000000 ] - [ 0.0127548300000000, 0.0000000000000000, 0.0058031600000000 ] - [ -0.0144043000000000, 0.0044811400000000, 0.0081523500000000 ] - [ -0.0136488700000000, 0.0003988900000000, 0.0057995700000000 ] - [ -0.0144043000000000, -0.0044811400000000, 0.0081523500000000 ] - [ -0.0136488700000000, -0.0003988900000000, 0.0057995700000000 ] - [ -0.0126646500000000, -0.0130907900000000, -0.0077402100000000 ] - [ -0.0137897600000000, 0.0002804700000000, -0.0059220400000000 ] - [ -0.0126646500000000, 0.0130907900000000, -0.0077402100000000 ] - [ -0.0137897600000000, -0.0002804700000000, -0.0059220400000000 ] - [ -0.0786868900000000, 0.0000000000000000, 0.2388010000000000 ] - [ -0.0076701900000000, 0.0000000000000000, -0.0039112100000000 ] - [ -0.0056886600000000, 0.0000000000000000, -0.0028766300000000 ] - [ -0.0071754300000000, 0.0000000000000000, -0.0040992700000000 ] - [ -0.0118588800000000, 0.0000000000000000, 0.0097416400000000 ] - [ -0.0034908800000000, 0.0000000000000000, 0.0102500300000000 ] - [ -0.0068728800000000, 0.0000000000000000, 0.0044699400000000 ] - [ -0.0067188200000000, 0.0000000000000000, 0.0043962700000000 ] - [ 0.0068098300000000, 0.0004681600000000, 0.0026873500000000 ] - [ 0.0059128600000000, -0.0015191100000000, 0.0020838400000000 ] - [ 0.0068098300000000, -0.0004681600000000, 0.0026873500000000 ] - [ 0.0059128600000000, 0.0015191100000000, 0.0020838400000000 ] - [ 0.0112446600000000, 0.0059519900000000, -0.0100882500000000 ] - [ 0.0059934700000000, 0.0001816500000000, -0.0040556600000000 ] - [ 0.0112446600000000, -0.0059519900000000, -0.0100882500000000 ] - [ 0.0059934700000000, -0.0001816500000000, -0.0040556600000000 ] - [ -0.0020684500000000, 0.0000000000000000, 0.0050033900000000 ] - [ 0.0038795100000000, 0.0000000000000000, -0.0036934100000000 ] - [ 0.0029116900000000, 0.0000000000000000, -0.0032420900000000 ] - [ 0.0035826400000000, 0.0000000000000000, -0.0037238100000000 ] - [ -0.0048961400000000, 0.0010554000000000, -0.0053519200000000 ] - [ -0.0029594700000000, -0.0000221500000000, -0.0036331900000000 ] - [ -0.0048961400000000, -0.0010554000000000, -0.0053519200000000 ] - [ -0.0029594700000000, 0.0000221500000000, -0.0036331900000000 ] - [ 0.0068007300000000, 0.0000000000000000, 0.0192126200000000 ] - [ 0.0046194900000000, 0.0000000000000000, 0.0047686900000000 ] - [ 0.0033141800000000, 0.0000000000000000, 0.0038389300000000 ] - [ 0.0036495600000000, 0.0000000000000000, 0.0038744700000000 ] - [ -0.0028505500000000, -0.0003655700000000, 0.0032321000000000 ] - [ -0.0030053900000000, 0.0002617100000000, 0.0023098400000000 ] - [ -0.0028505500000000, 0.0003655700000000, 0.0032321000000000 ] - [ -0.0030053900000000, -0.0002617100000000, 0.0023098400000000 ] - [ 0.0131335600000000, 0.0000000000000000, -0.3369280600000000 ] - [ -0.0000273900000000, 0.0000000000000000, -0.0009630100000000 ] - [ -0.0008690600000000, 0.0000000000000000, -0.0024600800000000 ] - [ -0.0003751000000000, 0.0000000000000000, -0.0008769000000000 ] - [ 0.0342258000000000, 0.0234676100000000, 0.0255951400000000 ] - [ 0.0139814300000000, 0.0019550900000000, 0.0075570600000000 ] - [ 0.0124814800000000, 0.0007304800000000, 0.0070689800000000 ] - [ 0.0136734400000000, 0.0022296100000000, 0.0074565200000000 ] - [ 0.0342258000000000, -0.0234676100000000, 0.0255951400000000 ] - [ 0.0139814300000000, -0.0019550900000000, 0.0075570600000000 ] - [ 0.0124814800000000, -0.0007304800000000, 0.0070689800000000 ] - [ 0.0136734400000000, -0.0022296100000000, 0.0074565200000000 ] - [ -0.0003839400000000, 0.0003639500000000, 0.0052257000000000 ] - [ 0.0010482100000000, -0.0000515400000000, -0.0011569600000000 ] - [ -0.0003839400000000, -0.0003639500000000, 0.0052257000000000 ] - [ 0.0010482100000000, 0.0000515400000000, -0.0011569600000000 ] - [ -0.0133958300000000, -0.0004139700000000, 0.0074918700000000 ] - [ -0.0129067900000000, 0.0019605700000000, 0.0073647200000000 ] - [ -0.0156275600000000, 0.0143266300000000, 0.0126000200000000 ] - [ -0.0129578000000000, 0.0021928300000000, 0.0074360400000000 ] - [ -0.0156275600000000, -0.0143266300000000, 0.0126000200000000 ] - [ -0.0129578000000000, -0.0021928300000000, 0.0074360400000000 ] - [ -0.0133958300000000, 0.0004139700000000, 0.0074918700000000 ] - [ -0.0129067900000000, -0.0019605700000000, 0.0073647200000000 ] - [ 0.0009417500000000, -0.0004079700000000, 0.0020476100000000 ] - [ 0.0003717100000000, 0.0000289600000000, 0.0029886700000000 ] - [ 0.0009417500000000, 0.0004079700000000, 0.0020476100000000 ] - [ 0.0003717100000000, -0.0000289600000000, 0.0029886700000000 ] - [ 0.0204190200000000, 0.0006267400000000, -0.0094804300000000 ] - [ 0.0127186500000000, -0.0015412600000000, -0.0078374800000000 ] - [ 0.0134950000000000, -0.0026179100000000, -0.0077491300000000 ] - [ 0.0135855700000000, -0.0020532600000000, -0.0074657400000000 ] - [ -0.0023185100000000, 0.0000000000000000, -0.0032739700000000 ] - [ 0.0013617500000000, 0.0000000000000000, -0.0032642700000000 ] - [ -0.0007571500000000, 0.0000000000000000, 0.0006664800000000 ] - [ -0.0004906000000000, 0.0000000000000000, 0.0006689600000000 ] - [ -0.0130715500000000, -0.0025159000000000, -0.0072875300000000 ] - [ -0.0099682100000000, 0.0015333200000000, -0.0052511500000000 ] - [ -0.0130568700000000, -0.0017475000000000, -0.0072072200000000 ] - [ -0.0129402700000000, -0.0030803200000000, -0.0069815900000000 ] - [ -0.0130568700000000, 0.0017475000000000, -0.0072072200000000 ] - [ -0.0129402700000000, 0.0030803200000000, -0.0069815900000000 ] - [ -0.0130715500000000, 0.0025159000000000, -0.0072875300000000 ] - [ -0.0099682100000000, -0.0015333200000000, -0.0052511500000000 ] - [ 0.0204190200000000, -0.0006267400000000, -0.0094804300000000 ] - [ 0.0127186500000000, 0.0015412600000000, -0.0078374800000000 ] - [ 0.0134950000000000, 0.0026179100000000, -0.0077491300000000 ] - [ 0.0135855700000000, 0.0020532600000000, -0.0074657400000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0029806000000000, 0.0000000000000000, -0.0383258800000000 ] - [ 0.0137172100000000, 0.0000000000000000, -0.0055256800000000 ] - [ 0.0122628100000000, 0.0000000000000000, -0.0068605900000000 ] - [ 0.0135426400000000, 0.0000000000000000, -0.0059798000000000 ] - [ 0.0144110700000000, 0.0000000000000000, 0.0060170400000000 ] - [ 0.0269958200000000, 0.0000000000000000, 0.0166664200000000 ] - [ 0.0130961800000000, 0.0000000000000000, 0.0061805900000000 ] - [ 0.0129354500000000, 0.0000000000000000, 0.0065946600000000 ] - [ -0.0112985200000000, -0.0044838400000000, 0.0042940500000000 ] - [ -0.0120454600000000, -0.0004044400000000, 0.0066180000000000 ] - [ -0.0112985200000000, 0.0044838400000000, 0.0042940500000000 ] - [ -0.0120454600000000, 0.0004044400000000, 0.0066180000000000 ] - [ -0.0130454600000000, 0.0131156200000000, -0.0047140500000000 ] - [ -0.0119007600000000, -0.0002815000000000, -0.0064844600000000 ] - [ -0.0130454600000000, -0.0131156200000000, -0.0047140500000000 ] - [ -0.0119007600000000, 0.0002815000000000, -0.0064844600000000 ] - [ 0.0690375400000000, 0.0000000000000000, -0.2638466800000000 ] - [ -0.0056863200000000, 0.0000000000000000, -0.0041343900000000 ] - [ -0.0076751300000000, 0.0000000000000000, -0.0051676900000000 ] - [ -0.0061802100000000, 0.0000000000000000, -0.0039427300000000 ] - [ -0.0014697600000000, 0.0000000000000000, -0.0016546300000000 ] - [ -0.0099253000000000, 0.0000000000000000, -0.0021908000000000 ] - [ -0.0064826400000000, 0.0000000000000000, 0.0035748900000000 ] - [ -0.0066356600000000, 0.0000000000000000, 0.0036440800000000 ] - [ 0.0065424900000000, -0.0004623200000000, 0.0053435500000000 ] - [ 0.0074419600000000, 0.0015250800000000, 0.0059617300000000 ] - [ 0.0065424900000000, 0.0004623200000000, 0.0053435500000000 ] - [ 0.0074419600000000, -0.0015250800000000, 0.0059617300000000 ] - [ 0.0021350800000000, -0.0059067800000000, 0.0020314400000000 ] - [ 0.0073609100000000, -0.0001836200000000, -0.0039824000000000 ] - [ 0.0021350800000000, 0.0059067800000000, 0.0020314400000000 ] - [ 0.0073609100000000, 0.0001836200000000, -0.0039824000000000 ] - [ 0.0087413700000000, 0.0000000000000000, -0.0122335400000000 ] - [ 0.0028451800000000, 0.0000000000000000, -0.0036253800000000 ] - [ 0.0038074500000000, 0.0000000000000000, -0.0040734600000000 ] - [ 0.0031373100000000, 0.0000000000000000, -0.0035908600000000 ] - [ -0.0018285100000000, -0.0010266400000000, -0.0019551800000000 ] - [ -0.0037634000000000, 0.0000259500000000, -0.0036802700000000 ] - [ -0.0018285100000000, 0.0010266400000000, -0.0019551800000000 ] - [ -0.0037634000000000, -0.0000259500000000, -0.0036802700000000 ] - [ -0.0000493900000000, 0.0000000000000000, -0.0117436100000000 ] - [ 0.0020946000000000, 0.0000000000000000, 0.0025447200000000 ] - [ 0.0034126100000000, 0.0000000000000000, 0.0034821600000000 ] - [ 0.0030708600000000, 0.0000000000000000, 0.0034435400000000 ] - [ -0.0038699900000000, 0.0003670900000000, 0.0040837600000000 ] - [ -0.0037121000000000, -0.0002477900000000, 0.0050066100000000 ] - [ -0.0038699900000000, -0.0003670900000000, 0.0040837600000000 ] - [ -0.0037121000000000, 0.0002477900000000, 0.0050066100000000 ] - [ -0.0193972100000000, 0.0000000000000000, 0.3496316800000000 ] - [ -0.0011833100000000, 0.0000000000000000, -0.0011249800000000 ] - [ -0.0003430300000000, 0.0000000000000000, 0.0003657300000000 ] - [ -0.0008394300000000, 0.0000000000000000, -0.0012120800000000 ] - [ -0.0076104500000000, -0.0195595000000000, -0.0110779800000000 ] - [ 0.0126936400000000, 0.0022007700000000, 0.0072725500000000 ] - [ 0.0141998300000000, 0.0034299100000000, 0.0077641000000000 ] - [ 0.0129989200000000, 0.0019239200000000, 0.0073714100000000 ] - [ -0.0076104500000000, 0.0195595000000000, -0.0110779800000000 ] - [ 0.0126936400000000, -0.0022007700000000, 0.0072725500000000 ] - [ 0.0141998300000000, -0.0034299100000000, 0.0077641000000000 ] - [ 0.0129989200000000, -0.0019239200000000, 0.0073714100000000 ] - [ 0.0015953700000000, -0.0003676300000000, -0.0072916200000000 ] - [ 0.0001622000000000, 0.0000543000000000, -0.0009361300000000 ] - [ 0.0015953700000000, 0.0003676300000000, -0.0072916200000000 ] - [ 0.0001622000000000, -0.0000543000000000, -0.0009361300000000 ] - [ -0.0132647500000000, 0.0045443600000000, 0.0073265000000000 ] - [ -0.0137658900000000, 0.0022000700000000, 0.0074612700000000 ] - [ -0.0110488600000000, -0.0100461600000000, 0.0022434800000000 ] - [ -0.0137133100000000, 0.0019564600000000, 0.0073886800000000 ] - [ -0.0110488600000000, 0.0100461600000000, 0.0022434800000000 ] - [ -0.0137133100000000, -0.0019564600000000, 0.0073886800000000 ] - [ -0.0132647500000000, -0.0045443600000000, 0.0073265000000000 ] - [ -0.0137658900000000, -0.0022000700000000, 0.0074612700000000 ] - [ 0.0002746200000000, 0.0004082700000000, 0.0000445200000000 ] - [ 0.0008359600000000, -0.0000271500000000, -0.0009101400000000 ] - [ 0.0002746200000000, -0.0004082700000000, 0.0000445200000000 ] - [ 0.0008359600000000, 0.0000271500000000, -0.0009101400000000 ] - [ 0.0062549100000000, -0.0047770800000000, -0.0054314900000000 ] - [ 0.0139740100000000, -0.0026300200000000, -0.0069912700000000 ] - [ 0.0131819000000000, -0.0015368400000000, -0.0070817100000000 ] - [ 0.0130897900000000, -0.0020992400000000, -0.0073631800000000 ] - [ 0.0010653300000000, 0.0000000000000000, 0.0053695200000000 ] - [ -0.0025675700000000, 0.0000000000000000, 0.0053778100000000 ] - [ -0.0004555700000000, 0.0000000000000000, 0.0014241900000000 ] - [ -0.0007219700000000, 0.0000000000000000, 0.0014276200000000 ] - [ -0.0135954900000000, -0.0016417400000000, -0.0075355300000000 ] - [ -0.0167232200000000, -0.0057036300000000, -0.0095735400000000 ] - [ -0.0136123600000000, -0.0024079500000000, -0.0076160900000000 ] - [ -0.0137332200000000, -0.0010705600000000, -0.0078425600000000 ] - [ -0.0136123600000000, 0.0024079500000000, -0.0076160900000000 ] - [ -0.0137332200000000, 0.0010705600000000, -0.0078425600000000 ] - [ -0.0135954900000000, 0.0016417400000000, -0.0075355300000000 ] - [ -0.0167232200000000, 0.0057036300000000, -0.0095735400000000 ] - [ 0.0062549100000000, 0.0047770800000000, -0.0054314900000000 ] - [ 0.0139740100000000, 0.0026300200000000, -0.0069912700000000 ] - [ 0.0131819000000000, 0.0015368400000000, -0.0070817100000000 ] - [ 0.0130897900000000, 0.0020992400000000, -0.0073631800000000 ]- atom: 53 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0112894200000000, 0.0008245700000000, -0.0144820000000000 ] - [ 0.0100912000000000, 0.0005533300000000, -0.0072717400000000 ] - [ 0.0139702000000000, -0.0005712700000000, -0.0062789300000000 ] - [ 0.0118189200000000, -0.0005706400000000, -0.0064016800000000 ] - [ 0.0087331900000000, 0.0002099900000000, 0.0071116900000000 ] - [ 0.0281130700000000, 0.0016252500000000, 0.0101140600000000 ] - [ 0.0119933700000000, -0.0001337900000000, 0.0064135500000000 ] - [ 0.0135380100000000, -0.0022046400000000, 0.0061512000000000 ] - [ -0.0133657500000000, 0.0016469900000000, 0.0043760600000000 ] - [ -0.0152399200000000, -0.0007144100000000, 0.0054827200000000 ] - [ -0.0136995400000000, -0.0019441900000000, 0.0052588000000000 ] - [ -0.0127319500000000, 0.0008838600000000, 0.0058421800000000 ] - [ -0.0011647300000000, 0.0000610500000000, -0.0038061200000000 ] - [ -0.0152082100000000, 0.0001618500000000, -0.0060087900000000 ] - [ -0.0091123300000000, -0.0043593700000000, -0.0047193400000000 ] - [ -0.0145223200000000, -0.0001750800000000, -0.0060369000000000 ] - [ 0.1141759800000000, 0.0833043400000000, 0.0248531900000000 ] - [ -0.0089444300000000, 0.0003104800000000, -0.0042905700000000 ] - [ -0.0045100300000000, -0.0012298000000000, -0.0027169100000000 ] - [ -0.0074248200000000, -0.0003145200000000, -0.0042539600000000 ] - [ -0.0086377600000000, 0.0002230300000000, 0.0022583900000000 ] - [ -0.0055717400000000, 0.0019300800000000, 0.0111468700000000 ] - [ -0.0072983800000000, -0.0000018600000000, 0.0041726500000000 ] - [ -0.0064521700000000, -0.0011918300000000, 0.0041443700000000 ] - [ 0.0059285400000000, 0.0010217800000000, 0.0042326900000000 ] - [ 0.0056642400000000, -0.0043608000000000, 0.0016002900000000 ] - [ 0.0058747200000000, -0.0010969800000000, 0.0040493200000000 ] - [ 0.0054801500000000, 0.0017801700000000, 0.0031873700000000 ] - [ 0.0095397000000000, 0.0009222500000000, -0.0063162300000000 ] - [ 0.0052842100000000, -0.0001494600000000, -0.0038614600000000 ] - [ 0.0082812000000000, -0.0011988600000000, -0.0045514000000000 ] - [ 0.0056774900000000, 0.0001505600000000, -0.0037241200000000 ] - [ 0.0003881900000000, -0.0006312100000000, -0.0003354300000000 ] - [ 0.0046787600000000, -0.0000655300000000, -0.0039960500000000 ] - [ 0.0028144300000000, 0.0002375200000000, -0.0033157800000000 ] - [ 0.0037959600000000, 0.0000620300000000, -0.0038256000000000 ] - [ -0.0013465600000000, -0.0057230600000000, -0.0015628700000000 ] - [ -0.0024108800000000, 0.0000989400000000, -0.0034695200000000 ] - [ -0.0036204700000000, 0.0015673600000000, -0.0035097100000000 ] - [ -0.0029808200000000, -0.0000991600000000, -0.0035234600000000 ] - [ 0.0049214100000000, -0.0000266000000000, 0.0026468600000000 ] - [ 0.0069148000000000, 0.0001447600000000, 0.0058870400000000 ] - [ 0.0032688100000000, 0.0000590600000000, 0.0036396200000000 ] - [ 0.0035864100000000, 0.0003448000000000, 0.0037893900000000 ] - [ -0.0026401200000000, -0.0001913400000000, 0.0034609200000000 ] - [ -0.0026385100000000, 0.0018423500000000, 0.0013333800000000 ] - [ -0.0027660300000000, 0.0002062400000000, 0.0034699900000000 ] - [ -0.0042569100000000, 0.0001360100000000, 0.0040560500000000 ] - [ -0.0105400000000000, -0.0029080100000000, 0.0199744900000000 ] - [ 0.0003783000000000, -0.0000846400000000, -0.0003892600000000 ] - [ -0.0011003300000000, 0.0001793400000000, -0.0018944900000000 ] - [ -0.0002479700000000, 0.0000885800000000, -0.0006939000000000 ] - [ -0.1181597400000000, -0.0795682200000000, -0.0470620600000000 ] - [ 0.0148120800000000, 0.0020059700000000, 0.0076518100000000 ] - [ 0.0127402900000000, 0.0039315800000000, 0.0072878800000000 ] - [ 0.0139664500000000, 0.0023995600000000, 0.0075521200000000 ] - [ -0.0102250300000000, -0.0027245100000000, 0.0020908800000000 ] - [ 0.0148080700000000, -0.0023725300000000, 0.0076783700000000 ] - [ 0.0100988900000000, 0.0030762700000000, 0.0057526100000000 ] - [ 0.0139491600000000, -0.0020311800000000, 0.0075270000000000 ] - [ -0.0015777700000000, -0.0005308700000000, 0.0012985100000000 ] - [ 0.0015393900000000, 0.0000090500000000, -0.0014125600000000 ] - [ 0.0000481800000000, 0.0004071600000000, -0.0009695600000000 ] - [ 0.0010756200000000, -0.0000339900000000, -0.0014611700000000 ] - [ -0.0144189300000000, 0.0019288200000000, 0.0079695200000000 ] - [ -0.0125413600000000, 0.0024018100000000, 0.0072919500000000 ] - [ -0.0144089900000000, 0.0039177400000000, 0.0084735400000000 ] - [ -0.0125362800000000, 0.0013766700000000, 0.0073224900000000 ] - [ -0.0151406800000000, -0.0046316700000000, 0.0088651600000000 ] - [ -0.0121887900000000, -0.0018712600000000, 0.0072873800000000 ] - [ -0.0135546600000000, -0.0011236700000000, 0.0074714800000000 ] - [ -0.0128795700000000, -0.0019135000000000, 0.0073292600000000 ] - [ 0.0009899900000000, -0.0002878200000000, 0.0012923700000000 ] - [ 0.0007725800000000, 0.0005954000000000, 0.0044167700000000 ] - [ 0.0009998300000000, 0.0002882100000000, 0.0013095800000000 ] - [ 0.0004656400000000, -0.0002212100000000, 0.0014193800000000 ] - [ 0.0141387800000000, -0.0011623900000000, -0.0069344400000000 ] - [ 0.0141341500000000, -0.0034337000000000, -0.0083923000000000 ] - [ 0.0135188400000000, -0.0026032800000000, -0.0071511800000000 ] - [ 0.0135259400000000, -0.0010409000000000, -0.0073647100000000 ] - [ 0.0030624400000000, -0.0003378400000000, 0.0016603000000000 ] - [ 0.0039442900000000, -0.0034434100000000, -0.0060105500000000 ] - [ -0.0004241800000000, -0.0000307000000000, 0.0007873400000000 ] - [ -0.0005993100000000, 0.0003434700000000, 0.0008763600000000 ] - [ -0.0124978900000000, -0.0027742000000000, -0.0073480100000000 ] - [ 0.0004289500000000, 0.0100028100000000, 0.0010931700000000 ] - [ -0.0125630500000000, -0.0014539100000000, -0.0072324000000000 ] - [ -0.0142250700000000, -0.0027632000000000, -0.0077551900000000 ] - [ -0.0125108800000000, 0.0016496700000000, -0.0072523100000000 ] - [ -0.0144228300000000, 0.0045122400000000, -0.0076668900000000 ] - [ -0.0125105600000000, 0.0026416000000000, -0.0073618700000000 ] - [ -0.0144575600000000, -0.0038343400000000, -0.0078723800000000 ] - [ 0.0140134300000000, 0.0008908600000000, -0.0068987600000000 ] - [ 0.0140093400000000, 0.0019944400000000, -0.0081644300000000 ] - [ 0.0135164700000000, 0.0026581600000000, -0.0073578600000000 ] - [ 0.0135163200000000, 0.0025272900000000, -0.0074535400000000 ]- atom: 53 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0144014200000000, -0.0008011100000000, 0.0020510900000000 ] - [ 0.0156266600000000, -0.0005495800000000, -0.0051325700000000 ] - [ 0.0117406000000000, 0.0005478700000000, -0.0061325600000000 ] - [ 0.0138802200000000, 0.0005671300000000, -0.0060061900000000 ] - [ 0.0169692300000000, -0.0001970700000000, 0.0053008400000000 ] - [ -0.0033699500000000, -0.0008347700000000, 0.0016934600000000 ] - [ 0.0137159700000000, 0.0001253600000000, 0.0059950800000000 ] - [ 0.0121607200000000, 0.0021807900000000, 0.0062595300000000 ] - [ -0.0123164000000000, -0.0016481200000000, 0.0080388800000000 ] - [ -0.0104865900000000, 0.0007274600000000, 0.0069292700000000 ] - [ -0.0120097800000000, 0.0019403200000000, 0.0071443900000000 ] - [ -0.0129678200000000, -0.0008939000000000, 0.0065692500000000 ] - [ -0.0245492700000000, -0.0000828400000000, -0.0086560000000000 ] - [ -0.0104922200000000, -0.0001549000000000, -0.0064026700000000 ] - [ -0.0166075500000000, 0.0043370500000000, -0.0076889400000000 ] - [ -0.0111775200000000, 0.0001675000000000, -0.0063752900000000 ] - [ -0.1248821600000000, -0.0794032800000000, -0.0311600700000000 ] - [ -0.0043961700000000, -0.0003057800000000, -0.0037485100000000 ] - [ -0.0088342300000000, 0.0012110500000000, -0.0053139100000000 ] - [ -0.0059281500000000, 0.0003107000000000, -0.0037854500000000 ] - [ -0.0047192900000000, -0.0002117800000000, 0.0057765400000000 ] - [ -0.0077790000000000, -0.0019216000000000, -0.0031645700000000 ] - [ -0.0060501300000000, -0.0000044500000000, 0.0038645500000000 ] - [ -0.0069035900000000, 0.0011807500000000, 0.0038956500000000 ] - [ 0.0074374200000000, -0.0010180800000000, 0.0038071300000000 ] - [ 0.0076121000000000, 0.0043309400000000, 0.0064051300000000 ] - [ 0.0074737500000000, 0.0010907000000000, 0.0039926400000000 ] - [ 0.0078793800000000, -0.0018078700000000, 0.0048658300000000 ] - [ 0.0038199300000000, -0.0009166200000000, -0.0017853700000000 ] - [ 0.0080685200000000, 0.0001542600000000, -0.0041785900000000 ] - [ 0.0050660000000000, 0.0011915300000000, -0.0034852800000000 ] - [ 0.0076762300000000, -0.0001552900000000, -0.0043163000000000 ] - [ 0.0063637500000000, 0.0006238200000000, -0.0069644700000000 ] - [ 0.0020565500000000, 0.0000702600000000, -0.0033144900000000 ] - [ 0.0039167300000000, -0.0002346100000000, -0.0039904900000000 ] - [ 0.0029317500000000, -0.0000603900000000, -0.0034803000000000 ] - [ -0.0053744400000000, 0.0056588600000000, -0.0057203900000000 ] - [ -0.0043219000000000, -0.0000979300000000, -0.0038400500000000 ] - [ -0.0031145100000000, -0.0015624600000000, -0.0037953100000000 ] - [ -0.0037533100000000, 0.0000967100000000, -0.0037812000000000 ] - [ 0.0018104600000000, 0.0000306900000000, 0.0046547000000000 ] - [ -0.0002047600000000, -0.0001467300000000, 0.0014090500000000 ] - [ 0.0034643300000000, -0.0000577200000000, 0.0036682200000000 ] - [ 0.0031497000000000, -0.0003397600000000, 0.0035226400000000 ] - [ -0.0040951900000000, 0.0001887100000000, 0.0038452300000000 ] - [ -0.0040700800000000, -0.0018422100000000, 0.0059598900000000 ] - [ -0.0039656200000000, -0.0002096800000000, 0.0038392400000000 ] - [ -0.0024767500000000, -0.0001375000000000, 0.0032503700000000 ] - [ 0.0091892800000000, 0.0028446900000000, -0.0218573600000000 ] - [ -0.0015915200000000, 0.0000872400000000, -0.0016746100000000 ] - [ -0.0001093000000000, -0.0001778200000000, -0.0001740200000000 ] - [ -0.0009689400000000, -0.0000883400000000, -0.0013657000000000 ] - [ 0.1437792700000000, 0.0793059100000000, 0.0607518300000000 ] - [ 0.0118384300000000, 0.0021247500000000, 0.0071646800000000 ] - [ 0.0139109700000000, 0.0002110300000000, 0.0075257700000000 ] - [ 0.0126934400000000, 0.0017436400000000, 0.0072687100000000 ] - [ 0.0366446500000000, -0.0015273200000000, 0.0126330400000000 ] - [ 0.0118488700000000, -0.0017649600000000, 0.0071413900000000 ] - [ 0.0165364700000000, -0.0072004200000000, 0.0090624300000000 ] - [ 0.0127028700000000, -0.0021022300000000, 0.0072924500000000 ] - [ 0.0027896700000000, 0.0005642900000000, -0.0032738200000000 ] - [ -0.0003311000000000, -0.0000080800000000, -0.0006526500000000 ] - [ 0.0011606900000000, -0.0004088200000000, -0.0010979700000000 ] - [ 0.0001385500000000, 0.0000315300000000, -0.0006014600000000 ] - [ -0.0122530000000000, 0.0022286000000000, 0.0068632400000000 ] - [ -0.0141221600000000, 0.0017503400000000, 0.0075301600000000 ] - [ -0.0122415100000000, 0.0002181700000000, 0.0063443000000000 ] - [ -0.0141181600000000, 0.0027543800000000, 0.0074934700000000 ] - [ -0.0115298300000000, 0.0004761200000000, 0.0059649200000000 ] - [ -0.0144676000000000, -0.0022685000000000, 0.0075311300000000 ] - [ -0.0131009900000000, -0.0030134300000000, 0.0073493800000000 ] - [ -0.0137867700000000, -0.0022400700000000, 0.0074952600000000 ] - [ 0.0002198200000000, 0.0002879500000000, 0.0007651800000000 ] - [ 0.0004410100000000, -0.0005980200000000, -0.0023438200000000 ] - [ 0.0002137900000000, -0.0002895000000000, 0.0007505900000000 ] - [ 0.0007481800000000, 0.0002198900000000, 0.0006230300000000 ] - [ 0.0125136900000000, -0.0029685400000000, -0.0078760400000000 ] - [ 0.0125097000000000, -0.0006932600000000, -0.0064153000000000 ] - [ 0.0131317100000000, -0.0015260000000000, -0.0076651200000000 ] - [ 0.0131394900000000, -0.0030987100000000, -0.0074597300000000 ] - [ -0.0042745600000000, 0.0003335300000000, 0.0004021400000000 ] - [ -0.0052348900000000, 0.0034857800000000, 0.0081514700000000 ] - [ -0.0007845400000000, 0.0000325600000000, 0.0012826900000000 ] - [ -0.0006102000000000, -0.0003425000000000, 0.0011880200000000 ] - [ -0.0141635200000000, -0.0013755200000000, -0.0074720800000000 ] - [ -0.0272288800000000, -0.0142657000000000, -0.0160226900000000 ] - [ -0.0140904500000000, -0.0026808900000000, -0.0075852700000000 ] - [ -0.0124226600000000, -0.0013586300000000, -0.0070595100000000 ] - [ -0.0141458400000000, 0.0024914100000000, -0.0075660600000000 ] - [ -0.0121683500000000, -0.0003599700000000, -0.0071209100000000 ] - [ -0.0141451700000000, 0.0015005800000000, -0.0074600900000000 ] - [ -0.0122066600000000, 0.0080448200000000, -0.0069478800000000 ] - [ 0.0126423300000000, 0.0032423000000000, -0.0079212000000000 ] - [ 0.0126396000000000, 0.0021351400000000, -0.0066479200000000 ] - [ 0.0131446200000000, 0.0014896900000000, -0.0074633300000000 ] - [ 0.0131444700000000, 0.0016164100000000, -0.0073703800000000 ]- atom: 53 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0086216700000000, 0.0038833400000000, -0.0130864600000000 ] - [ 0.0133584200000000, 0.0013256100000000, -0.0056689400000000 ] - [ 0.0136940500000000, -0.0035399700000000, -0.0056974600000000 ] - [ 0.0121845700000000, -0.0013815500000000, -0.0063647500000000 ] - [ 0.0110322300000000, 0.0014487500000000, 0.0067144500000000 ] - [ 0.0081860300000000, 0.0257854300000000, 0.0024146400000000 ] - [ 0.0132138900000000, -0.0014678200000000, 0.0061465600000000 ] - [ 0.0117480200000000, -0.0059896400000000, 0.0058072200000000 ] - [ -0.0099379100000000, 0.0023684300000000, 0.0089471200000000 ] - [ -0.0168443800000000, 0.0017273100000000, 0.0059637600000000 ] - [ -0.0143885800000000, -0.0021972300000000, 0.0051363400000000 ] - [ -0.0113930600000000, -0.0014705300000000, 0.0061646800000000 ] - [ -0.0083164700000000, 0.0326022400000000, -0.0049503900000000 ] - [ -0.0131271300000000, 0.0008866900000000, -0.0063200500000000 ] - [ -0.0104065400000000, -0.0136218800000000, -0.0044508500000000 ] - [ -0.0131383600000000, -0.0008674300000000, -0.0061135500000000 ] - [ 0.0694439000000000, 0.1108541700000000, 0.0227124800000000 ] - [ -0.0064218300000000, 0.0009331200000000, -0.0040472300000000 ] - [ -0.0048682200000000, -0.0060741500000000, -0.0024927700000000 ] - [ -0.0070604400000000, -0.0009433800000000, -0.0040938100000000 ] - [ -0.0076450000000000, 0.0016216900000000, 0.0027866700000000 ] - [ -0.0037701400000000, 0.0028280600000000, 0.0016698200000000 ] - [ -0.0063906900000000, -0.0017205300000000, 0.0040712600000000 ] - [ -0.0072644600000000, -0.0026802800000000, 0.0045634600000000 ] - [ 0.0088447300000000, 0.0011147600000000, 0.0036205000000000 ] - [ 0.0050930200000000, 0.0010558700000000, 0.0011731800000000 ] - [ 0.0056024600000000, -0.0011805400000000, 0.0040684000000000 ] - [ 0.0079076200000000, -0.0024177700000000, 0.0052191800000000 ] - [ 0.0089733900000000, 0.0022248900000000, -0.0117256000000000 ] - [ 0.0064046400000000, 0.0007357700000000, -0.0041434100000000 ] - [ 0.0066224700000000, -0.0022532700000000, -0.0024958800000000 ] - [ 0.0065500000000000, -0.0007181600000000, -0.0039256400000000 ] - [ 0.0030684500000000, -0.0010463900000000, -0.0045186600000000 ] - [ 0.0035840600000000, -0.0002312100000000, -0.0037235900000000 ] - [ 0.0032437000000000, 0.0008736500000000, -0.0034208200000000 ] - [ 0.0034113700000000, 0.0002347300000000, -0.0036754500000000 ] - [ -0.0105190200000000, 0.0035557100000000, -0.0082409900000000 ] - [ -0.0025936300000000, -0.0002048900000000, -0.0035456200000000 ] - [ -0.0022099200000000, 0.0016669400000000, -0.0028196300000000 ] - [ -0.0036130600000000, 0.0002166400000000, -0.0036874000000000 ] - [ 0.0047404000000000, -0.0006624600000000, 0.0037194400000000 ] - [ 0.0006789400000000, -0.0009712700000000, 0.0020191200000000 ] - [ 0.0030489200000000, 0.0004794700000000, 0.0036240500000000 ] - [ 0.0038043800000000, 0.0008514300000000, 0.0039134400000000 ] - [ -0.0038170300000000, -0.0003024700000000, 0.0036429700000000 ] - [ 0.0004209300000000, 0.0015883400000000, -0.0010037900000000 ] - [ -0.0030113700000000, 0.0002805900000000, 0.0035736400000000 ] - [ -0.0045018500000000, 0.0009242600000000, 0.0047299300000000 ] - [ 0.0001184700000000, -0.0023684100000000, 0.0204279600000000 ] - [ -0.0006482800000000, -0.0002490600000000, -0.0011543100000000 ] - [ -0.0008308200000000, 0.0010713400000000, -0.0023691900000000 ] - [ -0.0004791700000000, 0.0002531800000000, -0.0008804400000000 ] - [ -0.0677918300000000, -0.2329192900000000, -0.0385301600000000 ] - [ 0.0132689200000000, 0.0007860400000000, 0.0073390300000000 ] - [ 0.0151897800000000, 0.0086809000000000, 0.0083000200000000 ] - [ 0.0136562900000000, 0.0030543200000000, 0.0075070800000000 ] - [ 0.0140283800000000, 0.0542371100000000, 0.0065384400000000 ] - [ 0.0136310600000000, -0.0021856900000000, 0.0074576200000000 ] - [ 0.0082243000000000, 0.0103303500000000, 0.0046937900000000 ] - [ 0.0132900800000000, -0.0016397200000000, 0.0073839700000000 ] - [ -0.0013936800000000, 0.0022067400000000, 0.0110711400000000 ] - [ 0.0010522200000000, -0.0002178900000000, -0.0009162100000000 ] - [ 0.0009134800000000, 0.0012332000000000, -0.0035199900000000 ] - [ 0.0005474400000000, 0.0001885900000000, -0.0011491800000000 ] - [ -0.0151677500000000, 0.0034485200000000, 0.0086437900000000 ] - [ -0.0126502800000000, 0.0022805000000000, 0.0072836300000000 ] - [ -0.0131726900000000, 0.0034293200000000, 0.0078718600000000 ] - [ -0.0136502400000000, 0.0022640700000000, 0.0074711900000000 ] - [ -0.0158657700000000, -0.0070778500000000, 0.0091564400000000 ] - [ -0.0131317400000000, -0.0035989500000000, 0.0073499300000000 ] - [ -0.0123851900000000, 0.0004606000000000, 0.0068702100000000 ] - [ -0.0131705100000000, -0.0009900200000000, 0.0073762700000000 ] - [ -0.0001225200000000, -0.0003260700000000, 0.0005966700000000 ] - [ 0.0011944400000000, -0.0001832200000000, 0.0046323300000000 ] - [ 0.0010147200000000, 0.0003292400000000, 0.0013600700000000 ] - [ 0.0003033800000000, 0.0004195700000000, 0.0000260400000000 ] - [ 0.0146891100000000, -0.0020131700000000, -0.0072065200000000 ] - [ 0.0124331700000000, -0.0020182500000000, -0.0071154000000000 ] - [ 0.0123037200000000, -0.0006238000000000, -0.0075470800000000 ] - [ 0.0138652900000000, -0.0006302300000000, -0.0075018600000000 ] - [ 0.0018477800000000, -0.0004845500000000, 0.0015715900000000 ] - [ -0.0032503300000000, -0.0012140300000000, 0.0037068300000000 ] - [ -0.0008939800000000, 0.0004858600000000, 0.0010576900000000 ] - [ -0.0002778600000000, 0.0008522600000000, 0.0004994400000000 ] - [ -0.0140253800000000, -0.0038616200000000, -0.0075890400000000 ] - [ -0.0012518800000000, -0.0028331600000000, -0.0009907000000000 ] - [ -0.0127174300000000, -0.0008386700000000, -0.0072457000000000 ] - [ -0.0140414600000000, 0.0009521900000000, -0.0078294800000000 ] - [ -0.0138957600000000, 0.0023607300000000, -0.0074190200000000 ] - [ -0.0074542600000000, 0.0044104700000000, -0.0043856900000000 ] - [ -0.0129083300000000, 0.0023534000000000, -0.0074180500000000 ] - [ -0.0157525200000000, 0.0043792000000000, -0.0084877700000000 ] - [ 0.0132571900000000, -0.0011345500000000, -0.0071495400000000 ] - [ 0.0121625900000000, -0.0011287700000000, -0.0068595000000000 ] - [ 0.0137866800000000, 0.0039746300000000, -0.0074595200000000 ] - [ 0.0139080200000000, 0.0039695900000000, -0.0076582400000000 ]- atom: 53 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0171421400000000, -0.0039101700000000, 0.0007534700000000 ] - [ 0.0123375100000000, -0.0013379300000000, -0.0067375900000000 ] - [ 0.0119941600000000, 0.0035625600000000, -0.0067220900000000 ] - [ 0.0135285800000000, 0.0013961100000000, -0.0060394500000000 ] - [ 0.0147017700000000, -0.0014549000000000, 0.0056949300000000 ] - [ 0.0168705800000000, -0.0255294300000000, 0.0096549700000000 ] - [ 0.0124847700000000, 0.0014775800000000, 0.0062612500000000 ] - [ 0.0139777300000000, 0.0060574900000000, 0.0066111500000000 ] - [ -0.0157860800000000, -0.0024062300000000, 0.0034434500000000 ] - [ -0.0088201600000000, -0.0017560200000000, 0.0064565300000000 ] - [ -0.0113111600000000, 0.0022361200000000, 0.0072743800000000 ] - [ -0.0143120200000000, 0.0015020500000000, 0.0062422800000000 ] - [ -0.0179053000000000, -0.0353725000000000, -0.0077710400000000 ] - [ -0.0125696200000000, -0.0008986400000000, -0.0060887400000000 ] - [ -0.0153201800000000, 0.0136750400000000, -0.0079604800000000 ] - [ -0.0125597100000000, 0.0008798600000000, -0.0062981100000000 ] - [ -0.0784809600000000, -0.1070003700000000, -0.0283830500000000 ] - [ -0.0069351300000000, -0.0009395200000000, -0.0039925400000000 ] - [ -0.0085088500000000, 0.0061267600000000, -0.0055739300000000 ] - [ -0.0062843900000000, 0.0009519800000000, -0.0039445400000000 ] - [ -0.0056945100000000, -0.0016328000000000, 0.0052682300000000 ] - [ -0.0096371000000000, -0.0028376600000000, 0.0064365500000000 ] - [ -0.0069641900000000, 0.0017330800000000, 0.0039658900000000 ] - [ -0.0060750700000000, 0.0027018200000000, 0.0034615100000000 ] - [ 0.0044916300000000, -0.0011340700000000, 0.0044214100000000 ] - [ 0.0082562800000000, -0.0011257300000000, 0.0068899500000000 ] - [ 0.0077517700000000, 0.0012017500000000, 0.0039720200000000 ] - [ 0.0054340200000000, 0.0024525100000000, 0.0028194100000000 ] - [ 0.0043486800000000, -0.0022688700000000, 0.0037785000000000 ] - [ 0.0069521300000000, -0.0007467400000000, -0.0038950200000000 ] - [ 0.0067209300000000, 0.0022910900000000, -0.0055298300000000 ] - [ 0.0068047600000000, 0.0007304700000000, -0.0041157400000000 ] - [ 0.0036711000000000, 0.0010472600000000, -0.0027567500000000 ] - [ 0.0031503600000000, 0.0002390200000000, -0.0035850100000000 ] - [ 0.0034908500000000, -0.0008833500000000, -0.0038906500000000 ] - [ 0.0033171200000000, -0.0002358500000000, -0.0036299100000000 ] - [ 0.0038801500000000, -0.0035807600000000, 0.0009905900000000 ] - [ -0.0041513900000000, 0.0002130100000000, -0.0037637500000000 ] - [ -0.0045228900000000, -0.0016825900000000, -0.0044829800000000 ] - [ -0.0031198700000000, -0.0002233400000000, -0.0036165400000000 ] - [ 0.0019627200000000, 0.0006682600000000, 0.0035985600000000 ] - [ 0.0060624900000000, 0.0009890800000000, 0.0052905400000000 ] - [ 0.0036943400000000, -0.0004833000000000, 0.0036844600000000 ] - [ 0.0029207300000000, -0.0008607300000000, 0.0033900200000000 ] - [ -0.0029132300000000, 0.0003064500000000, 0.0036625300000000 ] - [ -0.0071958300000000, -0.0015840200000000, 0.0083692900000000 ] - [ -0.0037234500000000, -0.0002884500000000, 0.0037351800000000 ] - [ -0.0022362500000000, -0.0009347500000000, 0.0025800500000000 ] - [ -0.0013301400000000, 0.0023490300000000, -0.0225950700000000 ] - [ -0.0005622700000000, 0.0002552800000000, -0.0009056100000000 ] - [ -0.0003747200000000, -0.0010820400000000, 0.0003331700000000 ] - [ -0.0007410800000000, -0.0002556500000000, -0.0011818700000000 ] - [ 0.0911241000000000, 0.2345179200000000, 0.0516706800000000 ] - [ 0.0133852200000000, 0.0033673500000000, 0.0074786100000000 ] - [ 0.0114642500000000, -0.0045919400000000, 0.0065187800000000 ] - [ 0.0129984900000000, 0.0010742200000000, 0.0073122100000000 ] - [ 0.0128296500000000, -0.0569850400000000, 0.0083422800000000 ] - [ 0.0130247400000000, -0.0019561200000000, 0.0073618100000000 ] - [ 0.0185030600000000, -0.0146434100000000, 0.0101622300000000 ] - [ 0.0133616800000000, -0.0024965300000000, 0.0074359100000000 ] - [ 0.0026557200000000, -0.0022048200000000, -0.0132997000000000 ] - [ 0.0001516500000000, 0.0002242500000000, -0.0011501500000000 ] - [ 0.0002983200000000, -0.0012443600000000, 0.0014378000000000 ] - [ 0.0006682200000000, -0.0001943000000000, -0.0009130800000000 ] - [ -0.0114673700000000, 0.0006912100000000, 0.0061599600000000 ] - [ -0.0140253600000000, 0.0018751400000000, 0.0075408300000000 ] - [ -0.0134704900000000, 0.0006711000000000, 0.0069326800000000 ] - [ -0.0129978300000000, 0.0018578700000000, 0.0073435100000000 ] - [ -0.0107561000000000, 0.0030130000000000, 0.0056373200000000 ] - [ -0.0135246000000000, -0.0005114600000000, 0.0074681900000000 ] - [ -0.0142753300000000, -0.0046300700000000, 0.0079521000000000 ] - [ -0.0134988700000000, -0.0031805400000000, 0.0074485300000000 ] - [ 0.0013432900000000, 0.0003333700000000, 0.0014685900000000 ] - [ 0.0000084300000000, 0.0001924800000000, -0.0026109400000000 ] - [ 0.0001975300000000, -0.0003366900000000, 0.0006989300000000 ] - [ 0.0009135900000000, -0.0004308300000000, 0.0020335900000000 ] - [ 0.0119469400000000, -0.0021281400000000, -0.0076094700000000 ] - [ 0.0142382600000000, -0.0021333800000000, -0.0077111900000000 ] - [ 0.0143613000000000, -0.0035183500000000, -0.0072698700000000 ] - [ 0.0127880100000000, -0.0035240100000000, -0.0073204700000000 ] - [ -0.0030938600000000, 0.0004946700000000, 0.0004810000000000 ] - [ 0.0020919200000000, 0.0012008400000000, -0.0016984800000000 ] - [ -0.0003092000000000, -0.0004883400000000, 0.0010096300000000 ] - [ -0.0009410500000000, -0.0008629600000000, 0.0015792100000000 ] - [ -0.0126246000000000, -0.0002576800000000, -0.0072278300000000 ] - [ -0.0255167100000000, -0.0012214100000000, -0.0138861100000000 ] - [ -0.0139412000000000, -0.0033154200000000, -0.0075739500000000 ] - [ -0.0126372100000000, -0.0051336600000000, -0.0069995600000000 ] - [ -0.0127537200000000, 0.0017830000000000, -0.0073995400000000 ] - [ -0.0193290300000000, -0.0002909000000000, -0.0104964800000000 ] - [ -0.0137488300000000, 0.0017765100000000, -0.0074023500000000 ] - [ -0.0108789800000000, -0.0003225600000000, -0.0063189400000000 ] - [ 0.0133975600000000, 0.0053149000000000, -0.0076727600000000 ] - [ 0.0145148100000000, 0.0053202900000000, -0.0079730900000000 ] - [ 0.0128741800000000, 0.0001510500000000, -0.0073609000000000 ] - [ 0.0127376900000000, 0.0001465300000000, -0.0071594700000000 ]- atom: 53 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0110593300000000, 0.0013074700000000, -0.0146359400000000 ] - [ 0.0124328800000000, 0.0001455300000000, -0.0072461300000000 ] - [ 0.0132307200000000, -0.0006430500000000, -0.0063810800000000 ] - [ 0.0127186300000000, -0.0001198000000000, -0.0064560200000000 ] - [ 0.0121214300000000, 0.0000832000000000, 0.0067430400000000 ] - [ 0.0180076700000000, -0.0012130500000000, 0.0172963200000000 ] - [ 0.0126873700000000, -0.0000875700000000, 0.0063199400000000 ] - [ 0.0128994100000000, -0.0009639900000000, 0.0064659600000000 ] - [ -0.0128301400000000, 0.0008180000000000, 0.0048680600000000 ] - [ -0.0124718300000000, -0.0001176800000000, 0.0047481400000000 ] - [ -0.0133360900000000, -0.0009370200000000, 0.0058506600000000 ] - [ -0.0127765800000000, -0.0000601600000000, 0.0057989800000000 ] - [ -0.0093109400000000, 0.0026750100000000, 0.0001339100000000 ] - [ -0.0133719600000000, 0.0000418600000000, -0.0059712200000000 ] - [ -0.0115560500000000, -0.0016232300000000, -0.0054900500000000 ] - [ -0.0132310300000000, -0.0000391100000000, -0.0060788800000000 ] - [ 0.0225915600000000, 0.0273019600000000, 0.0360698900000000 ] - [ -0.0070171100000000, 0.0000879100000000, -0.0038487800000000 ] - [ -0.0058251700000000, -0.0004381000000000, -0.0032657100000000 ] - [ -0.0068483200000000, -0.0000907700000000, -0.0039917000000000 ] - [ -0.0077700900000000, 0.0001298400000000, 0.0041769700000000 ] - [ -0.0044116900000000, -0.0004157700000000, 0.0025746500000000 ] - [ -0.0068451500000000, -0.0000256200000000, 0.0040112000000000 ] - [ -0.0065552700000000, 0.0002164200000000, 0.0041408200000000 ] - [ 0.0069601100000000, 0.0000549600000000, 0.0042150500000000 ] - [ 0.0065662600000000, -0.0017549100000000, 0.0024864900000000 ] - [ 0.0064380400000000, -0.0001320600000000, 0.0039599700000000 ] - [ 0.0059813700000000, 0.0008924000000000, 0.0035774400000000 ] - [ 0.0078641800000000, 0.0003697200000000, -0.0092433100000000 ] - [ 0.0063539800000000, -0.0000373500000000, -0.0042039900000000 ] - [ 0.0076231200000000, -0.0005347400000000, -0.0045255200000000 ] - [ 0.0064134000000000, 0.0000380100000000, -0.0040377000000000 ] - [ 0.0027515500000000, -0.0013626200000000, 0.0004517400000000 ] - [ 0.0036609300000000, -0.0000173400000000, -0.0036548200000000 ] - [ 0.0032439700000000, 0.0001779200000000, -0.0034857300000000 ] - [ 0.0034455600000000, 0.0000214900000000, -0.0036691800000000 ] - [ -0.0015678500000000, -0.0029115700000000, -0.0039103200000000 ] - [ -0.0032393600000000, 0.0000009800000000, -0.0037654400000000 ] - [ -0.0033381100000000, 0.0005043000000000, -0.0036869000000000 ] - [ -0.0032993600000000, -0.0000007300000000, -0.0036741000000000 ] - [ 0.0037047300000000, -0.0003742300000000, 0.0039953900000000 ] - [ 0.0051125300000000, 0.0000942900000000, 0.0049880700000000 ] - [ 0.0032910900000000, 0.0000638200000000, 0.0036235200000000 ] - [ 0.0034864100000000, 0.0001533300000000, 0.0037498500000000 ] - [ -0.0031457200000000, -0.0000689300000000, 0.0036202000000000 ] - [ -0.0050092200000000, -0.0021170500000000, 0.0047352800000000 ] - [ -0.0031760100000000, 0.0000771000000000, 0.0035766500000000 ] - [ -0.0036121400000000, 0.0001451900000000, 0.0037280200000000 ] - [ 0.0142625200000000, 0.0134895200000000, 0.0174829500000000 ] - [ -0.0003827600000000, -0.0000183200000000, -0.0008887000000000 ] - [ -0.0006622900000000, 0.0000191500000000, -0.0013827500000000 ] - [ -0.0005349500000000, 0.0000187000000000, -0.0009871700000000 ] - [ -0.0407389600000000, -0.0434638500000000, -0.0584697700000000 ] - [ 0.0135703400000000, 0.0019976100000000, 0.0073899600000000 ] - [ 0.0132031900000000, 0.0029507000000000, 0.0072139800000000 ] - [ 0.0134701500000000, 0.0021656500000000, 0.0074225300000000 ] - [ 0.0080493800000000, -0.0012297700000000, -0.0020449600000000 ] - [ 0.0135970700000000, -0.0021169000000000, 0.0074185500000000 ] - [ 0.0116725900000000, 0.0006610000000000, 0.0066942900000000 ] - [ 0.0134431400000000, -0.0020418800000000, 0.0073982200000000 ] - [ 0.0003620600000000, 0.0030905900000000, 0.0041430800000000 ] - [ 0.0009691700000000, 0.0000008700000000, -0.0010093900000000 ] - [ 0.0003866700000000, 0.0001756300000000, -0.0009435200000000 ] - [ 0.0007607100000000, -0.0000185600000000, -0.0010783400000000 ] - [ -0.0143887800000000, 0.0025374700000000, 0.0084687000000000 ] - [ -0.0132469900000000, 0.0021380800000000, 0.0075079500000000 ] - [ -0.0138772500000000, 0.0033145400000000, 0.0084710700000000 ] - [ -0.0132059500000000, 0.0019345700000000, 0.0075045100000000 ] - [ -0.0147749500000000, -0.0038290500000000, 0.0090683600000000 ] - [ -0.0132059900000000, -0.0020047900000000, 0.0075697000000000 ] - [ -0.0133874700000000, -0.0015294000000000, 0.0074084300000000 ] - [ -0.0132485400000000, -0.0020426100000000, 0.0074397900000000 ] - [ 0.0006352600000000, -0.0000819900000000, 0.0011525100000000 ] - [ 0.0007140400000000, 0.0001298400000000, 0.0031967200000000 ] - [ 0.0007466300000000, 0.0000731900000000, 0.0012342200000000 ] - [ 0.0006448800000000, -0.0001241400000000, 0.0014567500000000 ] - [ 0.0143169200000000, -0.0017650800000000, -0.0072034700000000 ] - [ 0.0128500900000000, -0.0018624200000000, -0.0072030700000000 ] - [ 0.0132789900000000, -0.0021576500000000, -0.0072079400000000 ] - [ 0.0130733400000000, -0.0022120100000000, -0.0072107000000000 ] - [ 0.0000061200000000, -0.0000507300000000, 0.0006031000000000 ] - [ -0.0021846600000000, 0.0007310100000000, -0.0009922100000000 ] - [ -0.0005444800000000, -0.0000305200000000, 0.0009822900000000 ] - [ -0.0005761600000000, 0.0000265400000000, 0.0006983700000000 ] - [ -0.0132644100000000, -0.0022508700000000, -0.0074565200000000 ] - [ -0.0047961400000000, 0.0043627300000000, -0.0045974300000000 ] - [ -0.0131505100000000, -0.0019046100000000, -0.0073696600000000 ] - [ -0.0136733500000000, -0.0024864700000000, -0.0076075100000000 ] - [ -0.0132760900000000, 0.0020766700000000, -0.0074423000000000 ] - [ -0.0137777000000000, 0.0031537000000000, -0.0075030600000000 ] - [ -0.0131704000000000, 0.0020803800000000, -0.0074432500000000 ] - [ -0.0135956700000000, -0.0009798000000000, -0.0075076400000000 ] - [ 0.0140908500000000, 0.0015153900000000, -0.0071545900000000 ] - [ 0.0128142700000000, 0.0018103900000000, -0.0071528600000000 ] - [ 0.0133702900000000, 0.0023183100000000, -0.0073762600000000 ] - [ 0.0132747400000000, 0.0021149200000000, -0.0073766200000000 ]- atom: 53 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0146203200000000, -0.0013032700000000, 0.0022342000000000 ] - [ 0.0132781600000000, -0.0001468400000000, -0.0051627400000000 ] - [ 0.0124760100000000, 0.0006397800000000, -0.0060267800000000 ] - [ 0.0129825900000000, 0.0001222800000000, -0.0059521900000000 ] - [ 0.0135805100000000, -0.0000798000000000, 0.0056593200000000 ] - [ 0.0074704700000000, 0.0013422800000000, -0.0049195900000000 ] - [ 0.0130185400000000, 0.0000862500000000, 0.0060864900000000 ] - [ 0.0128025900000000, 0.0009643500000000, 0.0059431400000000 ] - [ -0.0128723900000000, -0.0008199000000000, 0.0075510200000000 ] - [ -0.0132355800000000, 0.0001196500000000, 0.0076625900000000 ] - [ -0.0123717100000000, 0.0009373800000000, 0.0065643700000000 ] - [ -0.0129275900000000, 0.0000575700000000, 0.0066093100000000 ] - [ -0.0163953800000000, -0.0024969100000000, -0.0124908800000000 ] - [ -0.0123323200000000, -0.0000400300000000, -0.0064390000000000 ] - [ -0.0141625400000000, 0.0016559300000000, -0.0069286000000000 ] - [ -0.0124702200000000, 0.0000356200000000, -0.0063329500000000 ] - [ -0.0355632000000000, -0.0268875400000000, -0.0443204400000000 ] - [ -0.0063328800000000, -0.0000878600000000, -0.0041897600000000 ] - [ -0.0075195900000000, 0.0004358900000000, -0.0047710700000000 ] - [ -0.0065039600000000, 0.0000905400000000, -0.0040482500000000 ] - [ -0.0055864500000000, -0.0001300000000000, 0.0038762000000000 ] - [ -0.0089254600000000, 0.0004164200000000, 0.0054768000000000 ] - [ -0.0065049300000000, 0.0000253000000000, 0.0040270800000000 ] - [ -0.0067974300000000, -0.0002156700000000, 0.0038977500000000 ] - [ 0.0063906300000000, -0.0000523500000000, 0.0038226500000000 ] - [ 0.0067548400000000, 0.0017427700000000, 0.0055350000000000 ] - [ 0.0069147600000000, 0.0001302400000000, 0.0040764600000000 ] - [ 0.0073709900000000, -0.0008994100000000, 0.0044632600000000 ] - [ 0.0054869500000000, -0.0003603200000000, 0.0012103300000000 ] - [ 0.0069979100000000, 0.0000372600000000, -0.0038358700000000 ] - [ 0.0057289300000000, 0.0005225300000000, -0.0035212200000000 ] - [ 0.0069392000000000, -0.0000376500000000, -0.0040035400000000 ] - [ 0.0039725500000000, 0.0013874800000000, -0.0078069400000000 ] - [ 0.0030759600000000, 0.0000227700000000, -0.0036570000000000 ] - [ 0.0034859000000000, -0.0001805400000000, -0.0038207300000000 ] - [ 0.0032828800000000, -0.0000214300000000, -0.0036372800000000 ] - [ -0.0051616400000000, 0.0029092700000000, -0.0034118400000000 ] - [ -0.0034961600000000, 0.0000011500000000, -0.0035437300000000 ] - [ -0.0033992700000000, -0.0005111700000000, -0.0036233100000000 ] - [ -0.0034327500000000, -0.0000034400000000, -0.0036303900000000 ] - [ 0.0030373800000000, 0.0003832700000000, 0.0033154200000000 ] - [ 0.0016243900000000, -0.0000877100000000, 0.0023151200000000 ] - [ 0.0034442300000000, -0.0000654000000000, 0.0036839500000000 ] - [ 0.0032477900000000, -0.0001527700000000, 0.0035599900000000 ] - [ -0.0035862400000000, 0.0000668800000000, 0.0036850700000000 ] - [ -0.0017325000000000, 0.0021063000000000, 0.0025720800000000 ] - [ -0.0035558000000000, -0.0000817300000000, 0.0037318900000000 ] - [ -0.0031198100000000, -0.0001493500000000, 0.0035736100000000 ] - [ -0.0152028300000000, -0.0131158700000000, -0.0191944500000000 ] - [ -0.0008292300000000, 0.0000215000000000, -0.0011743600000000 ] - [ -0.0005489500000000, -0.0000206800000000, -0.0006875500000000 ] - [ -0.0006826600000000, -0.0000199800000000, -0.0010728300000000 ] - [ 0.0670501400000000, 0.0466960600000000, 0.0732065600000000 ] - [ 0.0130862300000000, 0.0021411800000000, 0.0074287000000000 ] - [ 0.0134426800000000, 0.0011742600000000, 0.0076009600000000 ] - [ 0.0131902600000000, 0.0019745500000000, 0.0073984300000000 ] - [ 0.0185919700000000, -0.0030358600000000, 0.0168652300000000 ] - [ 0.0130619600000000, -0.0020213800000000, 0.0074019400000000 ] - [ 0.0149838100000000, -0.0048066200000000, 0.0081167000000000 ] - [ 0.0132104400000000, -0.0020948000000000, 0.0074213700000000 ] - [ 0.0008572900000000, -0.0031269500000000, -0.0062137200000000 ] - [ 0.0002399800000000, 0.0000004800000000, -0.0010567900000000 ] - [ 0.0008209200000000, -0.0001788400000000, -0.0011099100000000 ] - [ 0.0004554300000000, 0.0000153800000000, -0.0009849800000000 ] - [ -0.0122622400000000, 0.0016010400000000, 0.0063453800000000 ] - [ -0.0134196500000000, 0.0020135200000000, 0.0073147600000000 ] - [ -0.0127729300000000, 0.0008338500000000, 0.0063481200000000 ] - [ -0.0134458900000000, 0.0021950700000000, 0.0073114200000000 ] - [ -0.0118769400000000, -0.0003143500000000, 0.0057484300000000 ] - [ -0.0134498500000000, -0.0021275200000000, 0.0072492200000000 ] - [ -0.0132696300000000, -0.0026148200000000, 0.0074124300000000 ] - [ -0.0134193100000000, -0.0021176400000000, 0.0073854400000000 ] - [ 0.0005808600000000, 0.0000824300000000, 0.0009060900000000 ] - [ 0.0004936800000000, -0.0001300400000000, -0.0011268700000000 ] - [ 0.0004672500000000, -0.0000753600000000, 0.0008259800000000 ] - [ 0.0005694300000000, 0.0001204900000000, 0.0005979200000000 ] - [ 0.0123412100000000, -0.0023633000000000, -0.0076136300000000 ] - [ 0.0137957200000000, -0.0022701600000000, -0.0076143700000000 ] - [ 0.0133762100000000, -0.0019792200000000, -0.0076109000000000 ] - [ 0.0135893000000000, -0.0019355200000000, -0.0076130000000000 ] - [ -0.0012359700000000, 0.0000540800000000, 0.0014507900000000 ] - [ 0.0009709800000000, -0.0007323100000000, 0.0030570800000000 ] - [ -0.0006638900000000, 0.0000302400000000, 0.0010869600000000 ] - [ -0.0006346700000000, -0.0000295900000000, 0.0013667500000000 ] - [ -0.0133912900000000, -0.0018940000000000, -0.0073624900000000 ] - [ -0.0219126800000000, -0.0085357900000000, -0.0102117100000000 ] - [ -0.0135051700000000, -0.0022377000000000, -0.0074491100000000 ] - [ -0.0129799600000000, -0.0016588200000000, -0.0072090800000000 ] - [ -0.0133743600000000, 0.0020613400000000, -0.0073757000000000 ] - [ -0.0128524000000000, 0.0009867200000000, -0.0073050500000000 ] - [ -0.0134846300000000, 0.0020622700000000, -0.0073767500000000 ] - [ -0.0130514500000000, 0.0051332100000000, -0.0073102100000000 ] - [ 0.0125774900000000, 0.0026317900000000, -0.0076711900000000 ] - [ 0.0138406000000000, 0.0023357300000000, -0.0076691700000000 ] - [ 0.0132906900000000, 0.0018233300000000, -0.0074458900000000 ] - [ 0.0133833700000000, 0.0020205900000000, -0.0074459400000000 ]