# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/7ebaf3dc-b8ee-4281-ba5c-d1b1df21b259/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 Cd4Sb2I3 / Pa-3 (205) / materials id 29044](https://mdr.nims.go.jp/datasets/801606fc-ba34-4312-85cc-c91c3ebcc4a7) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "Pa-3" number: 205 Hall_symbol: "-P 2ac 2ab 3"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 13.535376729999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.535376729999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.535376729999999 ] # c points: - symbol: Cd # 1 coordinates: [ 0.029446370000000, 0.017196730000000, 0.254710860000000 ] mass: 112.411000 - symbol: Cd # 2 coordinates: [ 0.254710860000000, 0.029446370000000, 0.017196730000000 ] mass: 112.411000 - symbol: Cd # 3 coordinates: [ 0.017196730000000, 0.254710860000000, 0.029446370000000 ] mass: 112.411000 - symbol: Cd # 4 coordinates: [ 0.482803270000000, 0.745289140000000, 0.529446370000000 ] mass: 112.411000 - symbol: Cd # 5 coordinates: [ 0.754710860000000, 0.470553630000000, 0.982803270000000 ] mass: 112.411000 - symbol: Cd # 6 coordinates: [ 0.982803270000000, 0.754710860000000, 0.470553630000000 ] mass: 112.411000 - symbol: Cd # 7 coordinates: [ 0.245289140000000, 0.970553630000000, 0.517196730000000 ] mass: 112.411000 - symbol: Cd # 8 coordinates: [ 0.745289140000000, 0.529446370000000, 0.482803270000000 ] mass: 112.411000 - symbol: Cd # 9 coordinates: [ 0.517196730000000, 0.245289140000000, 0.970553630000000 ] mass: 112.411000 - symbol: Cd # 10 coordinates: [ 0.529446370000000, 0.482803270000000, 0.745289140000000 ] mass: 112.411000 - symbol: Cd # 11 coordinates: [ 0.970553630000000, 0.517196730000000, 0.245289140000000 ] mass: 112.411000 - symbol: Cd # 12 coordinates: [ 0.470553630000000, 0.982803270000000, 0.754710860000000 ] mass: 112.411000 - symbol: Cd # 13 coordinates: [ 0.970553630000000, 0.982803270000000, 0.745289140000000 ] mass: 112.411000 - symbol: Cd # 14 coordinates: [ 0.745289140000000, 0.970553630000000, 0.982803270000000 ] mass: 112.411000 - symbol: Cd # 15 coordinates: [ 0.982803270000000, 0.745289140000000, 0.970553630000000 ] mass: 112.411000 - symbol: Cd # 16 coordinates: [ 0.517196730000000, 0.254710860000000, 0.470553630000000 ] mass: 112.411000 - symbol: Cd # 17 coordinates: [ 0.245289140000000, 0.529446370000000, 0.017196730000000 ] mass: 112.411000 - symbol: Cd # 18 coordinates: [ 0.017196730000000, 0.245289140000000, 0.529446370000000 ] mass: 112.411000 - symbol: Cd # 19 coordinates: [ 0.754710860000000, 0.029446370000000, 0.482803270000000 ] mass: 112.411000 - symbol: Cd # 20 coordinates: [ 0.254710860000000, 0.470553630000000, 0.517196730000000 ] mass: 112.411000 - symbol: Cd # 21 coordinates: [ 0.482803270000000, 0.754710860000000, 0.029446370000000 ] mass: 112.411000 - symbol: Cd # 22 coordinates: [ 0.470553630000000, 0.517196730000000, 0.254710860000000 ] mass: 112.411000 - symbol: Cd # 23 coordinates: [ 0.029446370000000, 0.482803270000000, 0.754710860000000 ] mass: 112.411000 - symbol: Cd # 24 coordinates: [ 0.529446370000000, 0.017196730000000, 0.245289140000000 ] mass: 112.411000 - symbol: Cd # 25 coordinates: [ 0.776774930000000, 0.223225070000000, 0.723225070000000 ] mass: 112.411000 - symbol: Cd # 26 coordinates: [ 0.723225070000000, 0.776774930000000, 0.223225070000000 ] mass: 112.411000 - symbol: Cd # 27 coordinates: [ 0.223225070000000, 0.723225070000000, 0.776774930000000 ] mass: 112.411000 - symbol: Cd # 28 coordinates: [ 0.276774930000000, 0.276774930000000, 0.276774930000000 ] mass: 112.411000 - symbol: Cd # 29 coordinates: [ 0.223225070000000, 0.776774930000000, 0.276774930000000 ] mass: 112.411000 - symbol: Cd # 30 coordinates: [ 0.276774930000000, 0.223225070000000, 0.776774930000000 ] mass: 112.411000 - symbol: Cd # 31 coordinates: [ 0.776774930000000, 0.276774930000000, 0.223225070000000 ] mass: 112.411000 - symbol: Cd # 32 coordinates: [ 0.723225070000000, 0.723225070000000, 0.723225070000000 ] mass: 112.411000 - symbol: Sb # 33 coordinates: [ 0.893199850000000, 0.106800150000000, 0.606800150000000 ] mass: 121.760000 - symbol: Sb # 34 coordinates: [ 0.606800150000000, 0.893199850000000, 0.106800150000000 ] mass: 121.760000 - symbol: Sb # 35 coordinates: [ 0.106800150000000, 0.606800150000000, 0.893199850000000 ] mass: 121.760000 - symbol: Sb # 36 coordinates: [ 0.393199850000000, 0.393199850000000, 0.393199850000000 ] mass: 121.760000 - symbol: Sb # 37 coordinates: [ 0.106800150000000, 0.893199850000000, 0.393199850000000 ] mass: 121.760000 - symbol: Sb # 38 coordinates: [ 0.393199850000000, 0.106800150000000, 0.893199850000000 ] mass: 121.760000 - symbol: Sb # 39 coordinates: [ 0.893199850000000, 0.393199850000000, 0.106800150000000 ] mass: 121.760000 - symbol: Sb # 40 coordinates: [ 0.606800150000000, 0.606800150000000, 0.606800150000000 ] mass: 121.760000 - symbol: Sb # 41 coordinates: [ 0.559078650000000, 0.059078650000000, 0.440921350000000 ] mass: 121.760000 - symbol: Sb # 42 coordinates: [ 0.440921350000000, 0.559078650000000, 0.059078650000000 ] mass: 121.760000 - symbol: Sb # 43 coordinates: [ 0.059078650000000, 0.440921350000000, 0.559078650000000 ] mass: 121.760000 - symbol: Sb # 44 coordinates: [ 0.940921350000000, 0.940921350000000, 0.940921350000000 ] mass: 121.760000 - symbol: Sb # 45 coordinates: [ 0.440921350000000, 0.940921350000000, 0.559078650000000 ] mass: 121.760000 - symbol: Sb # 46 coordinates: [ 0.559078650000000, 0.440921350000000, 0.940921350000000 ] mass: 121.760000 - symbol: Sb # 47 coordinates: [ 0.940921350000000, 0.559078650000000, 0.440921350000000 ] mass: 121.760000 - symbol: Sb # 48 coordinates: [ 0.059078650000000, 0.059078650000000, 0.059078650000000 ] mass: 121.760000 - symbol: I # 49 coordinates: [ 0.230904150000000, 0.182733880000000, 0.569072180000000 ] mass: 126.904470 - symbol: I # 50 coordinates: [ 0.569072180000000, 0.230904150000000, 0.182733880000000 ] mass: 126.904470 - symbol: I # 51 coordinates: [ 0.182733880000000, 0.569072180000000, 0.230904150000000 ] mass: 126.904470 - symbol: I # 52 coordinates: [ 0.317266120000000, 0.430927820000000, 0.730904150000000 ] mass: 126.904470 - symbol: I # 53 coordinates: [ 0.069072180000000, 0.269095850000000, 0.817266120000000 ] mass: 126.904470 - symbol: I # 54 coordinates: [ 0.817266120000000, 0.069072180000000, 0.269095850000000 ] mass: 126.904470 - symbol: I # 55 coordinates: [ 0.930927820000000, 0.769095850000000, 0.682733880000000 ] mass: 126.904470 - symbol: I # 56 coordinates: [ 0.430927820000000, 0.730904150000000, 0.317266120000000 ] mass: 126.904470 - symbol: I # 57 coordinates: [ 0.682733880000000, 0.930927820000000, 0.769095850000000 ] mass: 126.904470 - symbol: I # 58 coordinates: [ 0.730904150000000, 0.317266120000000, 0.430927820000000 ] mass: 126.904470 - symbol: I # 59 coordinates: [ 0.769095850000000, 0.682733880000000, 0.930927820000000 ] mass: 126.904470 - symbol: I # 60 coordinates: [ 0.269095850000000, 0.817266120000000, 0.069072180000000 ] mass: 126.904470 - symbol: I # 61 coordinates: [ 0.769095850000000, 0.817266120000000, 0.430927820000000 ] mass: 126.904470 - symbol: I # 62 coordinates: [ 0.430927820000000, 0.769095850000000, 0.817266120000000 ] mass: 126.904470 - symbol: I # 63 coordinates: [ 0.817266120000000, 0.430927820000000, 0.769095850000000 ] mass: 126.904470 - symbol: I # 64 coordinates: [ 0.682733880000000, 0.569072180000000, 0.269095850000000 ] mass: 126.904470 - symbol: I # 65 coordinates: [ 0.930927820000000, 0.730904150000000, 0.182733880000000 ] mass: 126.904470 - symbol: I # 66 coordinates: [ 0.182733880000000, 0.930927820000000, 0.730904150000000 ] mass: 126.904470 - symbol: I # 67 coordinates: [ 0.069072180000000, 0.230904150000000, 0.317266120000000 ] mass: 126.904470 - symbol: I # 68 coordinates: [ 0.569072180000000, 0.269095850000000, 0.682733880000000 ] mass: 126.904470 - symbol: I # 69 coordinates: [ 0.317266120000000, 0.069072180000000, 0.230904150000000 ] mass: 126.904470 - symbol: I # 70 coordinates: [ 0.269095850000000, 0.682733880000000, 0.569072180000000 ] mass: 126.904470 - symbol: I # 71 coordinates: [ 0.230904150000000, 0.317266120000000, 0.069072180000000 ] mass: 126.904470 - symbol: I # 72 coordinates: [ 0.730904150000000, 0.182733880000000, 0.930927820000000 ] mass: 126.904470 reciprocal_lattice: # without 2pi - [ 0.073880470410815, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.073880470410815, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.073880470410815 ] # c*unit_cell: lattice: - [ 13.535376729999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.535376729999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.535376729999999 ] # c points: - symbol: Cd # 1 coordinates: [ 0.029446370000000, 0.017196730000000, 0.254710860000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 2 coordinates: [ 0.254710860000000, 0.029446370000000, 0.017196730000000 ] mass: 112.411000 reduced_to: 2 - symbol: Cd # 3 coordinates: [ 0.017196730000000, 0.254710860000000, 0.029446370000000 ] mass: 112.411000 reduced_to: 3 - symbol: Cd # 4 coordinates: [ 0.482803270000000, 0.745289140000000, 0.529446370000000 ] mass: 112.411000 reduced_to: 4 - symbol: Cd # 5 coordinates: [ 0.754710860000000, 0.470553630000000, 0.982803270000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 6 coordinates: [ 0.982803270000000, 0.754710860000000, 0.470553630000000 ] mass: 112.411000 reduced_to: 6 - symbol: Cd # 7 coordinates: [ 0.245289140000000, 0.970553630000000, 0.517196730000000 ] mass: 112.411000 reduced_to: 7 - symbol: Cd # 8 coordinates: [ 0.745289140000000, 0.529446370000000, 0.482803270000000 ] mass: 112.411000 reduced_to: 8 - symbol: Cd # 9 coordinates: [ 0.517196730000000, 0.245289140000000, 0.970553630000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 10 coordinates: [ 0.529446370000000, 0.482803270000000, 0.745289140000000 ] mass: 112.411000 reduced_to: 10 - symbol: Cd # 11 coordinates: [ 0.970553630000000, 0.517196730000000, 0.245289140000000 ] mass: 112.411000 reduced_to: 11 - symbol: Cd # 12 coordinates: [ 0.470553630000000, 0.982803270000000, 0.754710860000000 ] mass: 112.411000 reduced_to: 12 - symbol: Cd # 13 coordinates: [ 0.970553630000000, 0.982803270000000, 0.745289140000000 ] mass: 112.411000 reduced_to: 13 - symbol: Cd # 14 coordinates: [ 0.745289140000000, 0.970553630000000, 0.982803270000000 ] mass: 112.411000 reduced_to: 14 - symbol: Cd # 15 coordinates: [ 0.982803270000000, 0.745289140000000, 0.970553630000000 ] mass: 112.411000 reduced_to: 15 - symbol: Cd # 16 coordinates: [ 0.517196730000000, 0.254710860000000, 0.470553630000000 ] mass: 112.411000 reduced_to: 16 - symbol: Cd # 17 coordinates: [ 0.245289140000000, 0.529446370000000, 0.017196730000000 ] mass: 112.411000 reduced_to: 17 - symbol: Cd # 18 coordinates: [ 0.017196730000000, 0.245289140000000, 0.529446370000000 ] mass: 112.411000 reduced_to: 18 - symbol: Cd # 19 coordinates: [ 0.754710860000000, 0.029446370000000, 0.482803270000000 ] mass: 112.411000 reduced_to: 19 - symbol: Cd # 20 coordinates: [ 0.254710860000000, 0.470553630000000, 0.517196730000000 ] mass: 112.411000 reduced_to: 20 - symbol: Cd # 21 coordinates: [ 0.482803270000000, 0.754710860000000, 0.029446370000000 ] mass: 112.411000 reduced_to: 21 - symbol: Cd # 22 coordinates: [ 0.470553630000000, 0.517196730000000, 0.254710860000000 ] mass: 112.411000 reduced_to: 22 - symbol: Cd # 23 coordinates: [ 0.029446370000000, 0.482803270000000, 0.754710860000000 ] mass: 112.411000 reduced_to: 23 - symbol: Cd # 24 coordinates: [ 0.529446370000000, 0.017196730000000, 0.245289140000000 ] mass: 112.411000 reduced_to: 24 - symbol: Cd # 25 coordinates: [ 0.776774930000000, 0.223225070000000, 0.723225070000000 ] mass: 112.411000 reduced_to: 25 - symbol: Cd # 26 coordinates: [ 0.723225070000000, 0.776774930000000, 0.223225070000000 ] mass: 112.411000 reduced_to: 26 - symbol: Cd # 27 coordinates: [ 0.223225070000000, 0.723225070000000, 0.776774930000000 ] mass: 112.411000 reduced_to: 27 - symbol: Cd # 28 coordinates: [ 0.276774930000000, 0.276774930000000, 0.276774930000000 ] mass: 112.411000 reduced_to: 28 - symbol: Cd # 29 coordinates: [ 0.223225070000000, 0.776774930000000, 0.276774930000000 ] mass: 112.411000 reduced_to: 29 - symbol: Cd # 30 coordinates: [ 0.276774930000000, 0.223225070000000, 0.776774930000000 ] mass: 112.411000 reduced_to: 30 - symbol: Cd # 31 coordinates: [ 0.776774930000000, 0.276774930000000, 0.223225070000000 ] mass: 112.411000 reduced_to: 31 - symbol: Cd # 32 coordinates: [ 0.723225070000000, 0.723225070000000, 0.723225070000000 ] mass: 112.411000 reduced_to: 32 - symbol: Sb # 33 coordinates: [ 0.893199850000000, 0.106800150000000, 0.606800150000000 ] mass: 121.760000 reduced_to: 33 - symbol: Sb # 34 coordinates: [ 0.606800150000000, 0.893199850000000, 0.106800150000000 ] mass: 121.760000 reduced_to: 34 - symbol: Sb # 35 coordinates: [ 0.106800150000000, 0.606800150000000, 0.893199850000000 ] mass: 121.760000 reduced_to: 35 - symbol: Sb # 36 coordinates: [ 0.393199850000000, 0.393199850000000, 0.393199850000000 ] mass: 121.760000 reduced_to: 36 - symbol: Sb # 37 coordinates: [ 0.106800150000000, 0.893199850000000, 0.393199850000000 ] mass: 121.760000 reduced_to: 37 - symbol: Sb # 38 coordinates: [ 0.393199850000000, 0.106800150000000, 0.893199850000000 ] mass: 121.760000 reduced_to: 38 - symbol: Sb # 39 coordinates: [ 0.893199850000000, 0.393199850000000, 0.106800150000000 ] mass: 121.760000 reduced_to: 39 - symbol: Sb # 40 coordinates: [ 0.606800150000000, 0.606800150000000, 0.606800150000000 ] mass: 121.760000 reduced_to: 40 - symbol: Sb # 41 coordinates: [ 0.559078650000000, 0.059078650000000, 0.440921350000000 ] mass: 121.760000 reduced_to: 41 - symbol: Sb # 42 coordinates: [ 0.440921350000000, 0.559078650000000, 0.059078650000000 ] mass: 121.760000 reduced_to: 42 - symbol: Sb # 43 coordinates: [ 0.059078650000000, 0.440921350000000, 0.559078650000000 ] mass: 121.760000 reduced_to: 43 - symbol: Sb # 44 coordinates: [ 0.940921350000000, 0.940921350000000, 0.940921350000000 ] mass: 121.760000 reduced_to: 44 - symbol: Sb # 45 coordinates: [ 0.440921350000000, 0.940921350000000, 0.559078650000000 ] mass: 121.760000 reduced_to: 45 - symbol: Sb # 46 coordinates: [ 0.559078650000000, 0.440921350000000, 0.940921350000000 ] mass: 121.760000 reduced_to: 46 - symbol: Sb # 47 coordinates: [ 0.940921350000000, 0.559078650000000, 0.440921350000000 ] mass: 121.760000 reduced_to: 47 - symbol: Sb # 48 coordinates: [ 0.059078650000000, 0.059078650000000, 0.059078650000000 ] mass: 121.760000 reduced_to: 48 - symbol: I # 49 coordinates: [ 0.230904150000000, 0.182733880000000, 0.569072180000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 50 coordinates: [ 0.569072180000000, 0.230904150000000, 0.182733880000000 ] mass: 126.904470 reduced_to: 50 - symbol: I # 51 coordinates: [ 0.182733880000000, 0.569072180000000, 0.230904150000000 ] mass: 126.904470 reduced_to: 51 - symbol: I # 52 coordinates: [ 0.317266120000000, 0.430927820000000, 0.730904150000000 ] mass: 126.904470 reduced_to: 52 - symbol: I # 53 coordinates: [ 0.069072180000000, 0.269095850000000, 0.817266120000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 54 coordinates: [ 0.817266120000000, 0.069072180000000, 0.269095850000000 ] mass: 126.904470 reduced_to: 54 - symbol: I # 55 coordinates: [ 0.930927820000000, 0.769095850000000, 0.682733880000000 ] mass: 126.904470 reduced_to: 55 - symbol: I # 56 coordinates: [ 0.430927820000000, 0.730904150000000, 0.317266120000000 ] mass: 126.904470 reduced_to: 56 - symbol: I # 57 coordinates: [ 0.682733880000000, 0.930927820000000, 0.769095850000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 58 coordinates: [ 0.730904150000000, 0.317266120000000, 0.430927820000000 ] mass: 126.904470 reduced_to: 58 - symbol: I # 59 coordinates: [ 0.769095850000000, 0.682733880000000, 0.930927820000000 ] mass: 126.904470 reduced_to: 59 - symbol: I # 60 coordinates: [ 0.269095850000000, 0.817266120000000, 0.069072180000000 ] mass: 126.904470 reduced_to: 60 - symbol: I # 61 coordinates: [ 0.769095850000000, 0.817266120000000, 0.430927820000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 62 coordinates: [ 0.430927820000000, 0.769095850000000, 0.817266120000000 ] mass: 126.904470 reduced_to: 62 - symbol: I # 63 coordinates: [ 0.817266120000000, 0.430927820000000, 0.769095850000000 ] mass: 126.904470 reduced_to: 63 - symbol: I # 64 coordinates: [ 0.682733880000000, 0.569072180000000, 0.269095850000000 ] mass: 126.904470 reduced_to: 64 - symbol: I # 65 coordinates: [ 0.930927820000000, 0.730904150000000, 0.182733880000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 66 coordinates: [ 0.182733880000000, 0.930927820000000, 0.730904150000000 ] mass: 126.904470 reduced_to: 66 - symbol: I # 67 coordinates: [ 0.069072180000000, 0.230904150000000, 0.317266120000000 ] mass: 126.904470 reduced_to: 67 - symbol: I # 68 coordinates: [ 0.569072180000000, 0.269095850000000, 0.682733880000000 ] mass: 126.904470 reduced_to: 68 - symbol: I # 69 coordinates: [ 0.317266120000000, 0.069072180000000, 0.230904150000000 ] mass: 126.904470 reduced_to: 69 - symbol: I # 70 coordinates: [ 0.269095850000000, 0.682733880000000, 0.569072180000000 ] mass: 126.904470 reduced_to: 70 - symbol: I # 71 coordinates: [ 0.230904150000000, 0.317266120000000, 0.069072180000000 ] mass: 126.904470 reduced_to: 71 - symbol: I # 72 coordinates: [ 0.730904150000000, 0.182733880000000, 0.930927820000000 ] mass: 126.904470 reduced_to: 72supercell: lattice: - [ 13.535376729999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.535376729999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.535376729999999 ] # c points: - symbol: Cd # 1 coordinates: [ 0.029446370000000, 0.017196730000000, 0.254710860000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 2 coordinates: [ 0.254710860000000, 0.029446370000000, 0.017196730000000 ] mass: 112.411000 reduced_to: 2 - symbol: Cd # 3 coordinates: [ 0.017196730000000, 0.254710860000000, 0.029446370000000 ] mass: 112.411000 reduced_to: 3 - symbol: Cd # 4 coordinates: [ 0.482803270000000, 0.745289140000000, 0.529446370000000 ] mass: 112.411000 reduced_to: 4 - symbol: Cd # 5 coordinates: [ 0.754710860000000, 0.470553630000000, 0.982803270000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 6 coordinates: [ 0.982803270000000, 0.754710860000000, 0.470553630000000 ] mass: 112.411000 reduced_to: 6 - symbol: Cd # 7 coordinates: [ 0.245289140000000, 0.970553630000000, 0.517196730000000 ] mass: 112.411000 reduced_to: 7 - symbol: Cd # 8 coordinates: [ 0.745289140000000, 0.529446370000000, 0.482803270000000 ] mass: 112.411000 reduced_to: 8 - symbol: Cd # 9 coordinates: [ 0.517196730000000, 0.245289140000000, 0.970553630000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 10 coordinates: [ 0.529446370000000, 0.482803270000000, 0.745289140000000 ] mass: 112.411000 reduced_to: 10 - symbol: Cd # 11 coordinates: [ 0.970553630000000, 0.517196730000000, 0.245289140000000 ] mass: 112.411000 reduced_to: 11 - symbol: Cd # 12 coordinates: [ 0.470553630000000, 0.982803270000000, 0.754710860000000 ] mass: 112.411000 reduced_to: 12 - symbol: Cd # 13 coordinates: [ 0.970553630000000, 0.982803270000000, 0.745289140000000 ] mass: 112.411000 reduced_to: 13 - symbol: Cd # 14 coordinates: [ 0.745289140000000, 0.970553630000000, 0.982803270000000 ] mass: 112.411000 reduced_to: 14 - symbol: Cd # 15 coordinates: [ 0.982803270000000, 0.745289140000000, 0.970553630000000 ] mass: 112.411000 reduced_to: 15 - symbol: Cd # 16 coordinates: [ 0.517196730000000, 0.254710860000000, 0.470553630000000 ] mass: 112.411000 reduced_to: 16 - symbol: Cd # 17 coordinates: [ 0.245289140000000, 0.529446370000000, 0.017196730000000 ] mass: 112.411000 reduced_to: 17 - symbol: Cd # 18 coordinates: [ 0.017196730000000, 0.245289140000000, 0.529446370000000 ] mass: 112.411000 reduced_to: 18 - symbol: Cd # 19 coordinates: [ 0.754710860000000, 0.029446370000000, 0.482803270000000 ] mass: 112.411000 reduced_to: 19 - symbol: Cd # 20 coordinates: [ 0.254710860000000, 0.470553630000000, 0.517196730000000 ] mass: 112.411000 reduced_to: 20 - symbol: Cd # 21 coordinates: [ 0.482803270000000, 0.754710860000000, 0.029446370000000 ] mass: 112.411000 reduced_to: 21 - symbol: Cd # 22 coordinates: [ 0.470553630000000, 0.517196730000000, 0.254710860000000 ] mass: 112.411000 reduced_to: 22 - symbol: Cd # 23 coordinates: [ 0.029446370000000, 0.482803270000000, 0.754710860000000 ] mass: 112.411000 reduced_to: 23 - symbol: Cd # 24 coordinates: [ 0.529446370000000, 0.017196730000000, 0.245289140000000 ] mass: 112.411000 reduced_to: 24 - symbol: Cd # 25 coordinates: [ 0.776774930000000, 0.223225070000000, 0.723225070000000 ] mass: 112.411000 reduced_to: 25 - symbol: Cd # 26 coordinates: [ 0.723225070000000, 0.776774930000000, 0.223225070000000 ] mass: 112.411000 reduced_to: 26 - symbol: Cd # 27 coordinates: [ 0.223225070000000, 0.723225070000000, 0.776774930000000 ] mass: 112.411000 reduced_to: 27 - symbol: Cd # 28 coordinates: [ 0.276774930000000, 0.276774930000000, 0.276774930000000 ] mass: 112.411000 reduced_to: 28 - symbol: Cd # 29 coordinates: [ 0.223225070000000, 0.776774930000000, 0.276774930000000 ] mass: 112.411000 reduced_to: 29 - symbol: Cd # 30 coordinates: [ 0.276774930000000, 0.223225070000000, 0.776774930000000 ] mass: 112.411000 reduced_to: 30 - symbol: Cd # 31 coordinates: [ 0.776774930000000, 0.276774930000000, 0.223225070000000 ] mass: 112.411000 reduced_to: 31 - symbol: Cd # 32 coordinates: [ 0.723225070000000, 0.723225070000000, 0.723225070000000 ] mass: 112.411000 reduced_to: 32 - symbol: Sb # 33 coordinates: [ 0.893199850000000, 0.106800150000000, 0.606800150000000 ] mass: 121.760000 reduced_to: 33 - symbol: Sb # 34 coordinates: [ 0.606800150000000, 0.893199850000000, 0.106800150000000 ] mass: 121.760000 reduced_to: 34 - symbol: Sb # 35 coordinates: [ 0.106800150000000, 0.606800150000000, 0.893199850000000 ] mass: 121.760000 reduced_to: 35 - symbol: Sb # 36 coordinates: [ 0.393199850000000, 0.393199850000000, 0.393199850000000 ] mass: 121.760000 reduced_to: 36 - symbol: Sb # 37 coordinates: [ 0.106800150000000, 0.893199850000000, 0.393199850000000 ] mass: 121.760000 reduced_to: 37 - symbol: Sb # 38 coordinates: [ 0.393199850000000, 0.106800150000000, 0.893199850000000 ] mass: 121.760000 reduced_to: 38 - symbol: Sb # 39 coordinates: [ 0.893199850000000, 0.393199850000000, 0.106800150000000 ] mass: 121.760000 reduced_to: 39 - symbol: Sb # 40 coordinates: [ 0.606800150000000, 0.606800150000000, 0.606800150000000 ] mass: 121.760000 reduced_to: 40 - symbol: Sb # 41 coordinates: [ 0.559078650000000, 0.059078650000000, 0.440921350000000 ] mass: 121.760000 reduced_to: 41 - symbol: Sb # 42 coordinates: [ 0.440921350000000, 0.559078650000000, 0.059078650000000 ] mass: 121.760000 reduced_to: 42 - symbol: Sb # 43 coordinates: [ 0.059078650000000, 0.440921350000000, 0.559078650000000 ] mass: 121.760000 reduced_to: 43 - symbol: Sb # 44 coordinates: [ 0.940921350000000, 0.940921350000000, 0.940921350000000 ] mass: 121.760000 reduced_to: 44 - symbol: Sb # 45 coordinates: [ 0.440921350000000, 0.940921350000000, 0.559078650000000 ] mass: 121.760000 reduced_to: 45 - symbol: Sb # 46 coordinates: [ 0.559078650000000, 0.440921350000000, 0.940921350000000 ] mass: 121.760000 reduced_to: 46 - symbol: Sb # 47 coordinates: [ 0.940921350000000, 0.559078650000000, 0.440921350000000 ] mass: 121.760000 reduced_to: 47 - symbol: Sb # 48 coordinates: [ 0.059078650000000, 0.059078650000000, 0.059078650000000 ] mass: 121.760000 reduced_to: 48 - symbol: I # 49 coordinates: [ 0.230904150000000, 0.182733880000000, 0.569072180000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 50 coordinates: [ 0.569072180000000, 0.230904150000000, 0.182733880000000 ] mass: 126.904470 reduced_to: 50 - symbol: I # 51 coordinates: [ 0.182733880000000, 0.569072180000000, 0.230904150000000 ] mass: 126.904470 reduced_to: 51 - symbol: I # 52 coordinates: [ 0.317266120000000, 0.430927820000000, 0.730904150000000 ] mass: 126.904470 reduced_to: 52 - symbol: I # 53 coordinates: [ 0.069072180000000, 0.269095850000000, 0.817266120000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 54 coordinates: [ 0.817266120000000, 0.069072180000000, 0.269095850000000 ] mass: 126.904470 reduced_to: 54 - symbol: I # 55 coordinates: [ 0.930927820000000, 0.769095850000000, 0.682733880000000 ] mass: 126.904470 reduced_to: 55 - symbol: I # 56 coordinates: [ 0.430927820000000, 0.730904150000000, 0.317266120000000 ] mass: 126.904470 reduced_to: 56 - symbol: I # 57 coordinates: [ 0.682733880000000, 0.930927820000000, 0.769095850000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 58 coordinates: [ 0.730904150000000, 0.317266120000000, 0.430927820000000 ] mass: 126.904470 reduced_to: 58 - symbol: I # 59 coordinates: [ 0.769095850000000, 0.682733880000000, 0.930927820000000 ] mass: 126.904470 reduced_to: 59 - symbol: I # 60 coordinates: [ 0.269095850000000, 0.817266120000000, 0.069072180000000 ] mass: 126.904470 reduced_to: 60 - symbol: I # 61 coordinates: [ 0.769095850000000, 0.817266120000000, 0.430927820000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 62 coordinates: [ 0.430927820000000, 0.769095850000000, 0.817266120000000 ] mass: 126.904470 reduced_to: 62 - symbol: I # 63 coordinates: [ 0.817266120000000, 0.430927820000000, 0.769095850000000 ] mass: 126.904470 reduced_to: 63 - symbol: I # 64 coordinates: [ 0.682733880000000, 0.569072180000000, 0.269095850000000 ] mass: 126.904470 reduced_to: 64 - symbol: I # 65 coordinates: [ 0.930927820000000, 0.730904150000000, 0.182733880000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 66 coordinates: [ 0.182733880000000, 0.930927820000000, 0.730904150000000 ] mass: 126.904470 reduced_to: 66 - symbol: I # 67 coordinates: [ 0.069072180000000, 0.230904150000000, 0.317266120000000 ] mass: 126.904470 reduced_to: 67 - symbol: I # 68 coordinates: [ 0.569072180000000, 0.269095850000000, 0.682733880000000 ] mass: 126.904470 reduced_to: 68 - symbol: I # 69 coordinates: [ 0.317266120000000, 0.069072180000000, 0.230904150000000 ] mass: 126.904470 reduced_to: 69 - symbol: I # 70 coordinates: [ 0.269095850000000, 0.682733880000000, 0.569072180000000 ] mass: 126.904470 reduced_to: 70 - symbol: I # 71 coordinates: [ 0.230904150000000, 0.317266120000000, 0.069072180000000 ] mass: 126.904470 reduced_to: 71 - symbol: I # 72 coordinates: [ 0.730904150000000, 0.182733880000000, 0.930927820000000 ] mass: 126.904470 reduced_to: 72displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0261525100000000, 0.0111469800000000, -0.0064402200000000 ] - [ 0.0000951500000000, 0.0002326900000000, -0.0014634200000000 ] - [ -0.0001103200000000, 0.0008416200000000, 0.0002326400000000 ] - [ 0.0001713000000000, 0.0000639900000000, -0.0000557300000000 ] - [ 0.0002870500000000, 0.0000561900000000, 0.0000724000000000 ] - [ -0.0022170000000000, -0.0002270100000000, -0.0003569900000000 ] - [ 0.0006992000000000, -0.0003640100000000, 0.0004292600000000 ] - [ -0.0006053500000000, -0.0005263200000000, -0.0000514200000000 ] - [ 0.0001023200000000, -0.0001683200000000, 0.0005252600000000 ] - [ 0.0000601500000000, -0.0000313500000000, -0.0000920500000000 ] - [ -0.0000658700000000, 0.0004043500000000, -0.0007563500000000 ] - [ -0.0000424300000000, 0.0000527000000000, 0.0000205000000000 ] - [ 0.0004887400000000, 0.0005586400000000, -0.0004790000000000 ] - [ -0.0003603700000000, 0.0003606000000000, 0.0006327200000000 ] - [ -0.0001275800000000, -0.0003249500000000, 0.0003593200000000 ] - [ 0.0002226800000000, -0.0000241000000000, 0.0000217000000000 ] - [ 0.0000031700000000, -0.0000216800000000, -0.0000588600000000 ] - [ -0.0003508500000000, -0.0003730100000000, 0.0005929300000000 ] - [ 0.0010342100000000, 0.0005958900000000, -0.0032514500000000 ] - [ 0.0002128000000000, 0.0000447900000000, -0.0000695500000000 ] - [ 0.0004243400000000, 0.0002424400000000, -0.0000444400000000 ] - [ 0.0001435200000000, -0.0001002300000000, 0.0000552700000000 ] - [ -0.0002468400000000, -0.0000255100000000, 0.0002720000000000 ] - [ 0.0019427700000000, 0.0000142800000000, 0.0001132800000000 ] - [ 0.0000738700000000, -0.0001038700000000, 0.0000675600000000 ] - [ 0.0001906200000000, 0.0005982100000000, 0.0000802700000000 ] - [ 0.0001116200000000, -0.0000414000000000, 0.0000821200000000 ] - [ 0.0003889600000000, 0.0008501800000000, 0.0001163300000000 ] - [ 0.0010284400000000, -0.0010412300000000, -0.0000371800000000 ] - [ 0.0001542100000000, -0.0000731000000000, 0.0001839200000000 ] - [ 0.0008971200000000, -0.0044350900000000, 0.0007870000000000 ] - [ -0.0004089800000000, -0.0000412600000000, 0.0000277500000000 ] - [ -0.0003310700000000, 0.0000283200000000, 0.0005112800000000 ] - [ -0.0001260000000000, -0.0003736900000000, -0.0000250500000000 ] - [ 0.0000935200000000, 0.0001566600000000, -0.0001670100000000 ] - [ -0.0001514200000000, -0.0000887500000000, -0.0000865300000000 ] - [ 0.0092430000000000, -0.0111539000000000, 0.0139889300000000 ] - [ 0.0001540100000000, 0.0001293700000000, -0.0001063900000000 ] - [ -0.0002736600000000, -0.0000145100000000, 0.0002742600000000 ] - [ 0.0002127900000000, 0.0001511700000000, 0.0000946500000000 ] - [ -0.0005603300000000, -0.0008405100000000, 0.0006791700000000 ] - [ 0.0004309700000000, -0.0005146300000000, -0.0004829300000000 ] - [ -0.0003014500000000, 0.0006389200000000, -0.0006143000000000 ] - [ 0.0002237800000000, -0.0005525300000000, 0.0020170200000000 ] - [ 0.0001868900000000, 0.0007942400000000, -0.0004823500000000 ] - [ -0.0005158700000000, 0.0004563400000000, 0.0003933000000000 ] - [ 0.0009648800000000, -0.0001265500000000, 0.0004984200000000 ] - [ 0.0010516800000000, 0.0018713500000000, -0.0073894900000000 ] - [ -0.0001348500000000, -0.0000834500000000, -0.0002044100000000 ] - [ -0.0013527200000000, 0.0002088200000000, -0.0006243300000000 ] - [ 0.0000935900000000, 0.0002685600000000, 0.0000586600000000 ] - [ -0.0000713600000000, -0.0000234100000000, -0.0001031700000000 ] - [ -0.0000980100000000, -0.0001810100000000, 0.0003643100000000 ] - [ 0.0136096900000000, -0.0000880000000000, -0.0006731300000000 ] - [ 0.0004690500000000, 0.0003470300000000, -0.0002123600000000 ] - [ -0.0001581900000000, 0.0000233400000000, -0.0000347100000000 ] - [ 0.0001986700000000, -0.0000593700000000, 0.0000291700000000 ] - [ -0.0000990400000000, 0.0010956400000000, 0.0005843600000000 ] - [ 0.0001803500000000, 0.0001465500000000, -0.0001629400000000 ] - [ -0.0002659400000000, 0.0000655600000000, 0.0002962200000000 ] - [ 0.0002373600000000, -0.0004027300000000, 0.0002154600000000 ] - [ -0.0001420900000000, -0.0000265400000000, 0.0000045300000000 ] - [ 0.0000855300000000, 0.0001120200000000, -0.0000019300000000 ] - [ -0.0000213300000000, -0.0000938200000000, 0.0001308200000000 ] - [ 0.0001383300000000, -0.0005462200000000, -0.0001333200000000 ] - [ -0.0001786500000000, -0.0000327600000000, -0.0002234300000000 ] - [ 0.0002196800000000, 0.0003418800000000, -0.0000635100000000 ] - [ -0.0000212700000000, 0.0001105700000000, 0.0000280100000000 ] - [ -0.0006496700000000, 0.0003401700000000, 0.0000785800000000 ] - [ -0.0002149900000000, -0.0000628700000000, 0.0000047300000000 ] - [ -0.0001617700000000, -0.0001431400000000, 0.0000917200000000 ] - [ -0.0000083000000000, -0.0000192400000000, -0.0000678800000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0269080200000000, -0.0111892800000000, 0.0064084200000000 ] - [ 0.0001549200000000, -0.0003856900000000, 0.0014402600000000 ] - [ 0.0001144600000000, -0.0005872000000000, -0.0003858600000000 ] - [ -0.0001745700000000, -0.0003239600000000, -0.0000987200000000 ] - [ -0.0000286500000000, 0.0000988100000000, -0.0000757400000000 ] - [ 0.0022191000000000, 0.0004852600000000, 0.0005112500000000 ] - [ -0.0009624900000000, 0.0005045600000000, -0.0004239500000000 ] - [ 0.0003457700000000, 0.0003742000000000, 0.0000500400000000 ] - [ -0.0001026000000000, -0.0000926700000000, -0.0003754600000000 ] - [ -0.0002145600000000, 0.0000300700000000, -0.0001703300000000 ] - [ 0.0002227100000000, -0.0004044800000000, 0.0004960700000000 ] - [ 0.0001955700000000, -0.0000524900000000, 0.0002413600000000 ] - [ -0.0003339300000000, -0.0005620200000000, 0.0002178500000000 ] - [ 0.0001013600000000, -0.0002058200000000, -0.0006390100000000 ] - [ 0.0001257500000000, 0.0000651700000000, -0.0002069500000000 ] - [ -0.0002236000000000, 0.0002856100000000, 0.0001328500000000 ] - [ -0.0002650600000000, -0.0001330400000000, 0.0000617700000000 ] - [ 0.0003547600000000, 0.0001118400000000, -0.0007551800000000 ] - [ -0.0007802300000000, -0.0007522200000000, 0.0032638600000000 ] - [ 0.0000453600000000, 0.0001108800000000, 0.0000724200000000 ] - [ -0.0004280900000000, 0.0000166600000000, -0.0001106800000000 ] - [ 0.0000086100000000, 0.0001020800000000, 0.0002070500000000 ] - [ 0.0000918400000000, 0.0000232600000000, -0.0000108100000000 ] - [ -0.0020805700000000, -0.0000180300000000, -0.0003716900000000 ] - [ -0.0000413600000000, 0.0000711500000000, -0.0001022300000000 ] - [ -0.0002251500000000, -0.0005691200000000, -0.0001147400000000 ] - [ -0.0001460600000000, 0.0000082600000000, -0.0000498800000000 ] - [ -0.0003685800000000, -0.0007999100000000, -0.0000775000000000 ] - [ -0.0010628300000000, 0.0010666600000000, 0.0000816500000000 ] - [ -0.0001224200000000, 0.0000391400000000, -0.0001493500000000 ] - [ -0.0008706500000000, 0.0044914000000000, -0.0008252100000000 ] - [ 0.0003756800000000, 0.0000082300000000, -0.0000619500000000 ] - [ 0.0000981600000000, 0.0002044500000000, -0.0002809600000000 ] - [ 0.0003579700000000, 0.0001422100000000, 0.0002574700000000 ] - [ 0.0001391500000000, 0.0000761500000000, -0.0000653400000000 ] - [ -0.0000793500000000, -0.0001459300000000, -0.0001470700000000 ] - [ -0.0090570500000000, 0.0108152900000000, -0.0141014800000000 ] - [ -0.0003820400000000, 0.0001034600000000, -0.0001265300000000 ] - [ 0.0000421300000000, -0.0002194100000000, -0.0000431600000000 ] - [ 0.0000197800000000, 0.0000812100000000, 0.0001379400000000 ] - [ -0.0003912700000000, -0.0001090200000000, 0.0002693000000000 ] - [ 0.0005184200000000, -0.0004347400000000, -0.0004661300000000 ] - [ -0.0006487000000000, 0.0003115100000000, -0.0003330400000000 ] - [ 0.0007319200000000, 0.0015024300000000, -0.0010693600000000 ] - [ 0.0007621100000000, 0.0001549800000000, -0.0004630300000000 ] - [ -0.0004335500000000, 0.0004928500000000, 0.0005560900000000 ] - [ -0.0000150600000000, -0.0008248400000000, 0.0004492000000000 ] - [ -0.0020469200000000, -0.0028469000000000, 0.0065769500000000 ] - [ 0.0000231900000000, 0.0000509200000000, 0.0002014000000000 ] - [ 0.0013461900000000, -0.0003226100000000, 0.0005917600000000 ] - [ -0.0001275300000000, -0.0002742700000000, -0.0001721000000000 ] - [ 0.0001042900000000, 0.0000266300000000, -0.0000087900000000 ] - [ 0.0000946900000000, 0.0002952800000000, -0.0003344800000000 ] - [ -0.0143615000000000, 0.0002852400000000, 0.0008434600000000 ] - [ -0.0004670600000000, -0.0002375700000000, 0.0001766000000000 ] - [ 0.0001645000000000, -0.0001369300000000, 0.0000668400000000 ] - [ -0.0002306500000000, 0.0000617000000000, 0.0000834100000000 ] - [ -0.0000115500000000, -0.0010679200000000, -0.0005845900000000 ] - [ -0.0000699200000000, -0.0001802100000000, 0.0001670500000000 ] - [ 0.0003795800000000, -0.0000325600000000, -0.0003005100000000 ] - [ -0.0001260700000000, 0.0004384000000000, -0.0002132400000000 ] - [ 0.0001456000000000, 0.0001379600000000, 0.0000288100000000 ] - [ -0.0000537600000000, -0.0001087900000000, 0.0001138000000000 ] - [ -0.0000119300000000, 0.0000912900000000, -0.0000193500000000 ] - [ -0.0001366800000000, 0.0004364000000000, 0.0001015800000000 ] - [ 0.0001456800000000, 0.0000363500000000, 0.0001134600000000 ] - [ -0.0002228200000000, -0.0004646900000000, 0.0000897000000000 ] - [ 0.0000178200000000, 0.0000009400000000, -0.0000616800000000 ] - [ 0.0006730100000000, -0.0003438300000000, -0.0001852000000000 ] - [ 0.0003289100000000, 0.0000264400000000, -0.0000052800000000 ] - [ 0.0000514700000000, 0.0001749500000000, -0.0000952300000000 ] - [ -0.0001036600000000, -0.0000141200000000, 0.0000721100000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0109012800000000, -0.0347706600000000, 0.0299231700000000 ] - [ -0.0000000600000000, -0.0001891700000000, 0.0000049400000000 ] - [ 0.0000043800000000, -0.0006012700000000, -0.0015353100000000 ] - [ -0.0000408700000000, 0.0000301800000000, -0.0001508900000000 ] - [ -0.0000092400000000, 0.0002503900000000, -0.0000410100000000 ] - [ 0.0010470600000000, 0.0012888700000000, -0.0003444500000000 ] - [ -0.0012735600000000, -0.0021457100000000, -0.0010338600000000 ] - [ -0.0000943200000000, 0.0000241500000000, 0.0000339900000000 ] - [ -0.0000338800000000, -0.0001127800000000, 0.0000270300000000 ] - [ -0.0000461900000000, 0.0001150800000000, -0.0001879300000000 ] - [ -0.0003252700000000, 0.0013154100000000, -0.0004967500000000 ] - [ 0.0001294400000000, -0.0000913900000000, -0.0002317500000000 ] - [ 0.0006374100000000, -0.0001196000000000, -0.0003822500000000 ] - [ -0.0001921600000000, -0.0000490600000000, -0.0001440500000000 ] - [ -0.0001432700000000, -0.0003411800000000, 0.0007084700000000 ] - [ 0.0000692100000000, -0.0001894000000000, 0.0001374100000000 ] - [ -0.0001655900000000, 0.0001462700000000, 0.0000691700000000 ] - [ -0.0005481700000000, 0.0000563500000000, 0.0031926000000000 ] - [ -0.0001141700000000, -0.0004287900000000, 0.0005404500000000 ] - [ 0.0002153500000000, 0.0005056800000000, 0.0002920800000000 ] - [ -0.0002905500000000, 0.0002357700000000, -0.0001485200000000 ] - [ 0.0001775600000000, 0.0004422100000000, -0.0000573400000000 ] - [ -0.0000540200000000, -0.0002705000000000, 0.0004558800000000 ] - [ -0.0000594200000000, -0.0001533900000000, -0.0000632200000000 ] - [ -0.0000154500000000, 0.0001464500000000, 0.0000118700000000 ] - [ 0.0005992100000000, -0.0001107100000000, -0.0000410500000000 ] - [ 0.0000050700000000, 0.0001230800000000, -0.0001423800000000 ] - [ 0.0035776600000000, 0.0000492100000000, -0.0013846800000000 ] - [ -0.0013911300000000, 0.0017527200000000, 0.0009084200000000 ] - [ -0.0001284500000000, 0.0001041900000000, 0.0001674200000000 ] - [ -0.0006251700000000, 0.0003381600000000, -0.0001531100000000 ] - [ 0.0000964900000000, -0.0000203700000000, -0.0000248700000000 ] - [ -0.0001333400000000, -0.0000373100000000, -0.0001474000000000 ] - [ 0.0001140200000000, -0.0000596700000000, 0.0001661200000000 ] - [ 0.0001360800000000, 0.0000895100000000, -0.0003065500000000 ] - [ -0.0005250700000000, -0.0001360900000000, 0.0001038300000000 ] - [ -0.0107472700000000, 0.0207428500000000, -0.0217995000000000 ] - [ -0.0001951600000000, 0.0000998300000000, -0.0000321900000000 ] - [ 0.0001524500000000, -0.0002521500000000, 0.0002667200000000 ] - [ 0.0001273000000000, 0.0000508000000000, 0.0001316700000000 ] - [ -0.0003000500000000, -0.0004908900000000, 0.0005700900000000 ] - [ 0.0004881800000000, -0.0005183100000000, -0.0004299300000000 ] - [ -0.0004885400000000, 0.0005290200000000, -0.0010246900000000 ] - [ 0.0000877500000000, 0.0005760200000000, 0.0017154000000000 ] - [ 0.0007411600000000, 0.0007449500000000, 0.0000242400000000 ] - [ -0.0004401500000000, 0.0004260400000000, 0.0005084600000000 ] - [ 0.0002921100000000, -0.0006668700000000, 0.0003811700000000 ] - [ 0.0022473700000000, 0.0030556500000000, -0.0131789700000000 ] - [ -0.0001825100000000, 0.0002439800000000, -0.0001292700000000 ] - [ -0.0000078700000000, -0.0000211700000000, -0.0000033700000000 ] - [ -0.0000315200000000, -0.0005785500000000, -0.0003184300000000 ] - [ 0.0000512900000000, -0.0000304900000000, -0.0000873300000000 ] - [ 0.0001205200000000, 0.0005126600000000, -0.0006938900000000 ] - [ -0.0036512200000000, 0.0015147800000000, -0.0000161500000000 ] - [ -0.0003229000000000, 0.0000377000000000, 0.0004477800000000 ] - [ 0.0005474200000000, -0.0004914100000000, -0.0000040500000000 ] - [ 0.0003138000000000, 0.0000200800000000, 0.0002224700000000 ] - [ -0.0001242900000000, -0.0000159300000000, 0.0000328000000000 ] - [ 0.0000141600000000, -0.0000843900000000, 0.0000264800000000 ] - [ 0.0004002000000000, 0.0001369000000000, -0.0004229800000000 ] - [ -0.0002458500000000, 0.0001314000000000, 0.0000395200000000 ] - [ 0.0000706800000000, 0.0000139700000000, 0.0000535100000000 ] - [ 0.0000546900000000, -0.0000129200000000, 0.0000723900000000 ] - [ -0.0002121300000000, -0.0002015900000000, 0.0000938800000000 ] - [ -0.0001476400000000, -0.0011171300000000, -0.0001193300000000 ] - [ -0.0000420700000000, -0.0000099500000000, 0.0007900200000000 ] - [ -0.0001142100000000, 0.0084726000000000, 0.0025147000000000 ] - [ 0.0000031500000000, 0.0000125500000000, -0.0000951400000000 ] - [ -0.0002003300000000, 0.0005404100000000, 0.0001084300000000 ] - [ 0.0001827700000000, -0.0004790900000000, 0.0000909700000000 ] - [ 0.0000924900000000, -0.0001008000000000, 0.0005965700000000 ] - [ -0.0000346300000000, 0.0000228100000000, -0.0000575100000000 ]- atom: 1 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0114246200000000, 0.0347669100000000, -0.0304547400000000 ] - [ 0.0002547100000000, 0.0000357900000000, -0.0000049800000000 ] - [ -0.0000055000000000, 0.0008671800000000, 0.0013685300000000 ] - [ 0.0000364400000000, -0.0002918100000000, -0.0000028100000000 ] - [ 0.0002681200000000, -0.0000957000000000, 0.0000363500000000 ] - [ -0.0010245200000000, -0.0010306700000000, 0.0005082000000000 ] - [ 0.0010135900000000, 0.0022901700000000, 0.0010372400000000 ] - [ -0.0001639000000000, -0.0001806200000000, -0.0000356000000000 ] - [ 0.0000353700000000, -0.0001489000000000, 0.0001281900000000 ] - [ -0.0001074700000000, -0.0001159500000000, -0.0000749400000000 ] - [ 0.0004833100000000, -0.0013225600000000, 0.0002398900000000 ] - [ 0.0000241300000000, 0.0000900200000000, 0.0004942300000000 ] - [ -0.0004836000000000, 0.0001159500000000, 0.0001225500000000 ] - [ -0.0000657200000000, 0.0002039800000000, 0.0001420600000000 ] - [ 0.0001428200000000, 0.0000828300000000, -0.0005633900000000 ] - [ -0.0000664400000000, 0.0004474500000000, 0.0000164400000000 ] - [ -0.0000956300000000, -0.0002997200000000, -0.0000664300000000 ] - [ 0.0005426500000000, -0.0003149200000000, -0.0033227700000000 ] - [ 0.0003771300000000, 0.0002769600000000, -0.0005507000000000 ] - [ 0.0000448100000000, -0.0003469000000000, -0.0002875600000000 ] - [ 0.0002888900000000, 0.0000253900000000, -0.0000062700000000 ] - [ -0.0000252500000000, -0.0004393900000000, 0.0003180700000000 ] - [ -0.0001030100000000, 0.0002672500000000, -0.0001916900000000 ] - [ -0.0000918100000000, 0.0001568300000000, -0.0001981500000000 ] - [ 0.0000488400000000, -0.0001794900000000, -0.0000457000000000 ] - [ -0.0006417800000000, 0.0001469800000000, 0.0000105600000000 ] - [ -0.0000377000000000, -0.0001563300000000, 0.0001730800000000 ] - [ -0.0035192500000000, -0.0000145400000000, 0.0014095900000000 ] - [ 0.0013652500000000, -0.0017275800000000, -0.0008614500000000 ] - [ 0.0001620500000000, -0.0001369100000000, -0.0001305700000000 ] - [ 0.0006515700000000, -0.0003146900000000, 0.0001216800000000 ] - [ -0.0001281200000000, -0.0000117600000000, -0.0000109900000000 ] - [ -0.0000994400000000, 0.0002687400000000, 0.0003784500000000 ] - [ 0.0001186300000000, -0.0001734500000000, 0.0000662800000000 ] - [ 0.0000965300000000, 0.0001419100000000, 0.0000737500000000 ] - [ 0.0002896900000000, -0.0000964000000000, -0.0003341600000000 ] - [ 0.0112619900000000, -0.0212638000000000, 0.0221128800000000 ] - [ -0.0000363200000000, 0.0001325600000000, -0.0002011800000000 ] - [ -0.0003850600000000, 0.0000201200000000, -0.0000320300000000 ] - [ 0.0001052700000000, 0.0001818000000000, 0.0001010200000000 ] - [ -0.0006493100000000, -0.0004603500000000, 0.0003796800000000 ] - [ 0.0004611100000000, -0.0004317500000000, -0.0005190100000000 ] - [ -0.0004596100000000, 0.0004172000000000, 0.0000704300000000 ] - [ 0.0008625700000000, 0.0003806900000000, -0.0007727300000000 ] - [ 0.0002091100000000, 0.0002051000000000, -0.0009743200000000 ] - [ -0.0005093900000000, 0.0005221500000000, 0.0004404400000000 ] - [ 0.0006504500000000, -0.0002832600000000, 0.0005667800000000 ] - [ -0.0032100100000000, -0.0041495000000000, 0.0123103100000000 ] - [ 0.0000685100000000, -0.0002769400000000, 0.0001213700000000 ] - [ 0.0000015900000000, -0.0000870100000000, -0.0000324500000000 ] - [ -0.0000028800000000, 0.0005710500000000, 0.0002048800000000 ] - [ -0.0000187800000000, 0.0000321900000000, -0.0000242500000000 ] - [ -0.0001244100000000, -0.0003993800000000, 0.0007254500000000 ] - [ 0.0036758400000000, -0.0015406300000000, 0.0001262900000000 ] - [ 0.0003229800000000, 0.0000713900000000, -0.0004814500000000 ] - [ -0.0005415500000000, 0.0003769300000000, 0.0000365900000000 ] - [ -0.0003476500000000, -0.0000177200000000, -0.0001113500000000 ] - [ 0.0000112300000000, 0.0000498200000000, -0.0000296000000000 ] - [ 0.0000980800000000, 0.0000497500000000, -0.0000199800000000 ] - [ -0.0002883300000000, -0.0001046400000000, 0.0004182200000000 ] - [ 0.0003565700000000, -0.0001000900000000, -0.0000376800000000 ] - [ -0.0000678700000000, 0.0000973100000000, -0.0000196700000000 ] - [ -0.0000218600000000, 0.0000171800000000, 0.0000397900000000 ] - [ 0.0001805300000000, 0.0001985300000000, 0.0000168200000000 ] - [ 0.0001541200000000, 0.0010233700000000, 0.0000885800000000 ] - [ 0.0000084400000000, 0.0000141700000000, -0.0009012100000000 ] - [ 0.0001998400000000, -0.0081012100000000, -0.0023233400000000 ] - [ -0.0000069700000000, 0.0000991000000000, 0.0000618200000000 ] - [ 0.0002310900000000, -0.0005431800000000, -0.0002180700000000 ] - [ -0.0000663700000000, 0.0004391200000000, -0.0000894400000000 ] - [ -0.0002067900000000, 0.0001295600000000, -0.0005965000000000 ] - [ -0.0000769100000000, -0.0000556900000000, 0.0000607200000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0068956400000000, 0.0303033600000000, -0.0741907200000000 ] - [ -0.0022244300000000, 0.0006399900000000, -0.0007409700000000 ] - [ -0.0001242000000000, -0.0022206700000000, -0.0001136200000000 ] - [ 0.0001375700000000, -0.0001185100000000, 0.0000816500000000 ] - [ 0.0001183100000000, 0.0002717500000000, 0.0001594200000000 ] - [ -0.0011419200000000, -0.0003908600000000, 0.0009126300000000 ] - [ 0.0003902100000000, 0.0004292800000000, 0.0011654400000000 ] - [ -0.0003187700000000, -0.0000393200000000, 0.0000171000000000 ] - [ -0.0000343600000000, -0.0003201300000000, -0.0003992000000000 ] - [ -0.0001161700000000, -0.0000570400000000, -0.0000554900000000 ] - [ -0.0005493000000000, 0.0003691400000000, -0.0005024200000000 ] - [ 0.0001875900000000, 0.0003634000000000, 0.0004656400000000 ] - [ -0.0002723700000000, -0.0002552800000000, 0.0007890400000000 ] - [ 0.0006040600000000, -0.0001171400000000, -0.0002134800000000 ] - [ -0.0000637200000000, 0.0006032700000000, -0.0001539500000000 ] - [ 0.0000359600000000, 0.0000373900000000, 0.0002113500000000 ] - [ -0.0000375000000000, -0.0002324000000000, -0.0003175300000000 ] - [ -0.0002458500000000, 0.0002795400000000, 0.0008329100000000 ] - [ -0.0002785600000000, 0.0001653400000000, 0.0001861400000000 ] - [ 0.0001018600000000, -0.0000347900000000, 0.0001071200000000 ] - [ -0.0000857100000000, 0.0001028000000000, 0.0000064400000000 ] - [ 0.0001527300000000, -0.0001874800000000, -0.0001193600000000 ] - [ 0.0000638700000000, -0.0003255800000000, 0.0002636600000000 ] - [ -0.0003194300000000, -0.0000658500000000, -0.0001739700000000 ] - [ -0.0000666000000000, 0.0000978800000000, 0.0001870500000000 ] - [ 0.0001197100000000, -0.0000176500000000, -0.0003080400000000 ] - [ -0.0001568000000000, 0.0001379400000000, 0.0003222100000000 ] - [ 0.0013061200000000, -0.0001362700000000, -0.0007153100000000 ] - [ 0.0008253300000000, -0.0004055100000000, -0.0023870900000000 ] - [ -0.0002054800000000, -0.0001214400000000, 0.0005811500000000 ] - [ -0.0000191000000000, 0.0007262600000000, -0.0002134100000000 ] - [ 0.0000223800000000, 0.0001092800000000, 0.0001671100000000 ] - [ 0.0000066000000000, 0.0001257900000000, -0.0003072700000000 ] - [ 0.0000104200000000, -0.0000433100000000, 0.0002264600000000 ] - [ 0.0001653300000000, -0.0000140600000000, -0.0001277800000000 ] - [ -0.0002677200000000, -0.0000459200000000, -0.0000078800000000 ] - [ 0.0147087500000000, -0.0232867900000000, 0.0267158400000000 ] - [ 0.0006364900000000, 0.0000620900000000, -0.0002952300000000 ] - [ -0.0000488100000000, 0.0001708300000000, 0.0001959100000000 ] - [ 0.0001416400000000, 0.0001379200000000, 0.0000612200000000 ] - [ -0.0005119900000000, -0.0005558800000000, 0.0005543700000000 ] - [ 0.0005481600000000, -0.0003541100000000, -0.0005345400000000 ] - [ -0.0004673800000000, 0.0008590100000000, -0.0001946200000000 ] - [ 0.0012753000000000, 0.0014310000000000, 0.0004545700000000 ] - [ 0.0002428100000000, 0.0003885600000000, -0.0007561700000000 ] - [ -0.0004331500000000, 0.0004322000000000, 0.0005705600000000 ] - [ 0.0008841800000000, -0.0003399400000000, 0.0002459700000000 ] - [ -0.0073049000000000, -0.0106273400000000, 0.0475027600000000 ] - [ -0.0001813400000000, -0.0002434700000000, -0.0004910300000000 ] - [ 0.0002964100000000, -0.0001870700000000, 0.0001576400000000 ] - [ 0.0000865600000000, 0.0007454200000000, 0.0005032800000000 ] - [ 0.0000556300000000, 0.0000999700000000, -0.0002612800000000 ] - [ 0.0003287300000000, 0.0007314100000000, -0.0010800400000000 ] - [ 0.0004269300000000, -0.0004013100000000, 0.0003639200000000 ] - [ 0.0002050000000000, -0.0002091000000000, -0.0005639600000000 ] - [ -0.0009311700000000, 0.0003785600000000, 0.0000680900000000 ] - [ -0.0003417100000000, -0.0000606000000000, -0.0002457800000000 ] - [ 0.0000040200000000, 0.0001416300000000, 0.0000072000000000 ] - [ -0.0000933500000000, -0.0002017000000000, -0.0000819100000000 ] - [ 0.0000411700000000, -0.0003706000000000, 0.0007399200000000 ] - [ 0.0003479200000000, 0.0000839200000000, 0.0000509900000000 ] - [ -0.0000020600000000, 0.0000315300000000, 0.0000108500000000 ] - [ 0.0000056100000000, -0.0000347300000000, -0.0000163500000000 ] - [ -0.0002040700000000, 0.0000298300000000, 0.0001932000000000 ] - [ -0.0001207600000000, -0.0004789200000000, 0.0001656400000000 ] - [ 0.0001902300000000, -0.0001107400000000, -0.0004453400000000 ] - [ -0.0007461400000000, 0.0011950100000000, 0.0007579700000000 ] - [ 0.0000355800000000, 0.0001170200000000, -0.0001525100000000 ] - [ 0.0000779700000000, 0.0001521500000000, 0.0002612300000000 ] - [ -0.0001260400000000, 0.0001658500000000, -0.0004324500000000 ] - [ 0.0001977800000000, 0.0003867500000000, 0.0004830400000000 ] - [ -0.0000484000000000, 0.0001083600000000, -0.0001479700000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0059363600000000, -0.0300952300000000, 0.0758817600000000 ] - [ 0.0024797600000000, -0.0007887100000000, 0.0007259800000000 ] - [ 0.0001307600000000, 0.0024834100000000, -0.0000550600000000 ] - [ -0.0001395500000000, -0.0001418100000000, -0.0002351800000000 ] - [ 0.0001417000000000, -0.0001163800000000, -0.0001637400000000 ] - [ 0.0011458900000000, 0.0006459000000000, -0.0007505300000000 ] - [ -0.0006461900000000, -0.0002831500000000, -0.0011554900000000 ] - [ 0.0000596700000000, -0.0001148500000000, -0.0000200000000000 ] - [ 0.0000348800000000, 0.0000581600000000, 0.0005503300000000 ] - [ -0.0000377600000000, 0.0000563500000000, -0.0002078900000000 ] - [ 0.0007033000000000, -0.0003676600000000, 0.0002411600000000 ] - [ -0.0000334100000000, -0.0003627700000000, -0.0002033500000000 ] - [ 0.0004247400000000, 0.0002499400000000, -0.0010485300000000 ] - [ -0.0008634600000000, 0.0002727500000000, 0.0002094900000000 ] - [ 0.0000632100000000, -0.0008644800000000, 0.0003064400000000 ] - [ -0.0000341100000000, 0.0002232000000000, -0.0000581300000000 ] - [ -0.0002233700000000, 0.0000776400000000, 0.0003179300000000 ] - [ 0.0002455900000000, -0.0005338000000000, -0.0009826500000000 ] - [ 0.0005348800000000, -0.0003193400000000, -0.0001861400000000 ] - [ 0.0001573500000000, 0.0001908500000000, -0.0001045900000000 ] - [ 0.0000851300000000, 0.0001580900000000, -0.0001621000000000 ] - [ 0.0000007100000000, 0.0001880400000000, 0.0003800700000000 ] - [ -0.0002185100000000, 0.0003217800000000, -0.0000022500000000 ] - [ 0.0001655100000000, 0.0000688800000000, -0.0000892100000000 ] - [ 0.0000993100000000, -0.0001291000000000, -0.0002214000000000 ] - [ -0.0001532400000000, 0.0000517000000000, 0.0002728400000000 ] - [ 0.0001225700000000, -0.0001700000000000, -0.0002898800000000 ] - [ -0.0012684000000000, 0.0001690000000000, 0.0007470900000000 ] - [ -0.0008569400000000, 0.0004385600000000, 0.0024122000000000 ] - [ 0.0002368800000000, 0.0000878200000000, -0.0005445500000000 ] - [ 0.0000518800000000, -0.0006905100000000, 0.0001794700000000 ] - [ -0.0000543500000000, -0.0001412600000000, -0.0002025500000000 ] - [ -0.0002374700000000, 0.0001079300000000, 0.0005348800000000 ] - [ 0.0002221700000000, -0.0001886700000000, 0.0000062000000000 ] - [ 0.0000675000000000, 0.0002474000000000, -0.0001058900000000 ] - [ 0.0000346000000000, -0.0001864600000000, -0.0002249800000000 ] - [ -0.0140893900000000, 0.0224262800000000, -0.0264984800000000 ] - [ -0.0008641500000000, 0.0001729700000000, 0.0000601700000000 ] - [ -0.0001843100000000, -0.0004050100000000, 0.0000371200000000 ] - [ 0.0000913100000000, 0.0000953100000000, 0.0001706300000000 ] - [ -0.0004358000000000, -0.0003933500000000, 0.0003933300000000 ] - [ 0.0004014000000000, -0.0005947700000000, -0.0004153200000000 ] - [ -0.0004821900000000, 0.0000922500000000, -0.0007543200000000 ] - [ -0.0003165700000000, -0.0004675400000000, 0.0004589600000000 ] - [ 0.0007074200000000, 0.0005618200000000, -0.0001939700000000 ] - [ -0.0005157700000000, 0.0005177500000000, 0.0003781200000000 ] - [ 0.0000648000000000, -0.0006112200000000, 0.0007002300000000 ] - [ 0.0066672100000000, 0.0101018500000000, -0.0501989400000000 ] - [ 0.0000690000000000, 0.0002097900000000, 0.0004837600000000 ] - [ -0.0002975000000000, 0.0000770000000000, -0.0001918600000000 ] - [ -0.0001191300000000, -0.0007455200000000, -0.0006139600000000 ] - [ -0.0000221300000000, -0.0000964500000000, 0.0001484600000000 ] - [ -0.0003310700000000, -0.0006122500000000, 0.0011052400000000 ] - [ -0.0003027300000000, 0.0003716200000000, -0.0002594600000000 ] - [ -0.0002023700000000, 0.0003174700000000, 0.0005282600000000 ] - [ 0.0009318000000000, -0.0004878100000000, -0.0000356300000000 ] - [ 0.0003089600000000, 0.0000628200000000, 0.0003561500000000 ] - [ -0.0001163500000000, -0.0001077300000000, -0.0000053900000000 ] - [ 0.0002054300000000, 0.0001696400000000, 0.0000851400000000 ] - [ 0.0000675100000000, 0.0004049600000000, -0.0007413700000000 ] - [ -0.0002353800000000, -0.0000504600000000, -0.0000485600000000 ] - [ 0.0000052700000000, 0.0000800000000000, 0.0000221800000000 ] - [ 0.0000266200000000, 0.0000385900000000, 0.0001270500000000 ] - [ 0.0001707100000000, -0.0000325500000000, -0.0000822400000000 ] - [ 0.0001251100000000, 0.0003679200000000, -0.0001984200000000 ] - [ -0.0002233500000000, 0.0001153700000000, 0.0003349500000000 ] - [ 0.0007335500000000, -0.0013244700000000, -0.0007450900000000 ] - [ -0.0000383800000000, -0.0000049600000000, 0.0001183600000000 ] - [ -0.0000443100000000, -0.0001565200000000, -0.0003718600000000 ] - [ 0.0002395500000000, -0.0002016400000000, 0.0004289700000000 ] - [ -0.0003103900000000, -0.0003531100000000, -0.0004841500000000 ] - [ -0.0000619400000000, -0.0001412600000000, 0.0001502100000000 ]- atom: 25 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0000205700000000, -0.0000315200000000, 0.0000492300000000 ] - [ 0.0004342700000000, -0.0000121700000000, -0.0001561000000000 ] - [ -0.0001302200000000, 0.0000954700000000, 0.0005106600000000 ] - [ 0.0001381200000000, 0.0000235300000000, -0.0000522900000000 ] - [ -0.0006000800000000, -0.0000205100000000, 0.0013938400000000 ] - [ 0.0001619400000000, 0.0000172800000000, -0.0000103700000000 ] - [ 0.0000718100000000, 0.0001617900000000, -0.0000272200000000 ] - [ -0.0004209300000000, -0.0001754400000000, -0.0000270900000000 ] - [ 0.0000353600000000, 0.0000208500000000, -0.0007454800000000 ] - [ 0.0002993900000000, -0.0035435500000000, -0.0014165100000000 ] - [ 0.0002062300000000, -0.0000205900000000, -0.0002711200000000 ] - [ 0.0002839100000000, 0.0006180300000000, -0.0000054300000000 ] - [ 0.0011248600000000, -0.0013821900000000, 0.0007064200000000 ] - [ -0.0003280200000000, 0.0008893500000000, -0.0001386500000000 ] - [ 0.0001195300000000, -0.0002350500000000, 0.0000207600000000 ] - [ 0.0003244500000000, 0.0008381300000000, 0.0045340000000000 ] - [ 0.0000532600000000, -0.0001216000000000, 0.0000081000000000 ] - [ 0.0017444100000000, 0.0002889200000000, -0.0011365900000000 ] - [ -0.0022702800000000, -0.0001345500000000, -0.0008845400000000 ] - [ 0.0006913900000000, -0.0000892800000000, 0.0001502700000000 ] - [ -0.0000051200000000, 0.0000055800000000, -0.0000520500000000 ] - [ -0.0003155000000000, -0.0001115600000000, 0.0000929100000000 ] - [ 0.0008022100000000, 0.0006431400000000, 0.0000953800000000 ] - [ 0.0000614400000000, -0.0001438600000000, 0.0000883400000000 ] - [ -0.0385979000000000, 0.0195952200000000, 0.0197717700000000 ] - [ -0.0001845400000000, -0.0000094300000000, -0.0002982800000000 ] - [ 0.0001773700000000, -0.0001567800000000, -0.0000088400000000 ] - [ 0.0003799600000000, 0.0002968100000000, 0.0001577000000000 ] - [ 0.0001250400000000, -0.0000934200000000, -0.0000929300000000 ] - [ 0.0016684400000000, 0.0000515000000000, -0.0004941800000000 ] - [ -0.0002271100000000, 0.0002610800000000, 0.0000517100000000 ] - [ -0.0006048900000000, 0.0004913100000000, -0.0002608500000000 ] - [ 0.0190138000000000, -0.0174521200000000, -0.0175311600000000 ] - [ 0.0001894800000000, -0.0001562600000000, -0.0000182400000000 ] - [ 0.0000158600000000, 0.0001502200000000, -0.0000885400000000 ] - [ -0.0001382400000000, -0.0003490400000000, -0.0005610800000000 ] - [ 0.0000920500000000, -0.0001234900000000, -0.0001432500000000 ] - [ -0.0005261900000000, -0.0000254500000000, 0.0000794300000000 ] - [ 0.0000968800000000, -0.0001051400000000, 0.0000160300000000 ] - [ 0.0002022300000000, 0.0002767800000000, 0.0003544100000000 ] - [ -0.0005743500000000, -0.0003567600000000, 0.0001111200000000 ] - [ 0.0008022900000000, -0.0003868500000000, -0.0002573900000000 ] - [ -0.0007455500000000, 0.0004552700000000, -0.0004109300000000 ] - [ 0.0003285600000000, 0.0005758900000000, 0.0005037200000000 ] - [ 0.0006009000000000, 0.0003180600000000, -0.0004853600000000 ] - [ -0.0006635100000000, 0.0006315600000000, 0.0002124900000000 ] - [ 0.0003280200000000, -0.0005311500000000, 0.0004972600000000 ] - [ -0.0004057400000000, -0.0004418400000000, -0.0005876300000000 ] - [ -0.0004390100000000, -0.0000230800000000, -0.0000619400000000 ] - [ 0.0001547300000000, -0.0001362500000000, -0.0000895800000000 ] - [ -0.0001479400000000, 0.0000920100000000, -0.0000678100000000 ] - [ -0.0010688500000000, 0.0003036500000000, 0.0001706900000000 ] - [ -0.0007922500000000, 0.0001846500000000, 0.0001095900000000 ] - [ 0.0000902800000000, -0.0002138100000000, 0.0008997300000000 ] - [ 0.0002393300000000, 0.0005482700000000, -0.0000364100000000 ] - [ -0.0000756000000000, 0.0000591800000000, 0.0000551400000000 ] - [ 0.0001329100000000, -0.0002676600000000, 0.0000098600000000 ] - [ 0.0003214600000000, -0.0000315000000000, -0.0003026300000000 ] - [ 0.0002734600000000, -0.0004765800000000, -0.0001798600000000 ] - [ -0.0000764600000000, -0.0000157200000000, 0.0000850400000000 ] - [ 0.0003760600000000, 0.0006563500000000, 0.0004841500000000 ] - [ -0.0001639800000000, 0.0000234400000000, -0.0000058000000000 ] - [ 0.0002385800000000, 0.0003049200000000, -0.0005723200000000 ] - [ 0.0001205600000000, 0.0001156000000000, 0.0001014100000000 ] - [ 0.0000093900000000, 0.0000289200000000, -0.0000686300000000 ] - [ -0.0002923400000000, 0.0001666800000000, -0.0001184900000000 ] - [ -0.0004041000000000, -0.0001479900000000, 0.0002917200000000 ] - [ 0.0161435100000000, -0.0019239600000000, 0.0009490900000000 ] - [ -0.0000058700000000, -0.0000137400000000, 0.0000298500000000 ] - [ -0.0001054600000000, -0.0000953400000000, 0.0000037900000000 ] - [ -0.0002545800000000, 0.0000112000000000, -0.0002036600000000 ] - [ 0.0019114600000000, 0.0003545900000000, -0.0047264000000000 ]- atom: 25 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0001350900000000, 0.0000330600000000, 0.0002148300000000 ] - [ -0.0001756900000000, -0.0001441800000000, 0.0001595600000000 ] - [ 0.0001283800000000, 0.0001646500000000, -0.0006567300000000 ] - [ -0.0001404700000000, -0.0002842800000000, -0.0001021000000000 ] - [ 0.0008644300000000, 0.0001733000000000, -0.0014004400000000 ] - [ -0.0001631400000000, 0.0002441500000000, 0.0001650800000000 ] - [ -0.0003344300000000, -0.0000076300000000, 0.0000301400000000 ] - [ 0.0001623000000000, 0.0000193400000000, 0.0000246200000000 ] - [ -0.0000273600000000, -0.0002842000000000, 0.0009048200000000 ] - [ -0.0004573100000000, 0.0035532500000000, 0.0011583500000000 ] - [ -0.0000504300000000, 0.0000220300000000, 0.0000083700000000 ] - [ -0.0001308800000000, -0.0006228400000000, 0.0002677300000000 ] - [ -0.0009654000000000, 0.0013742300000000, -0.0009758500000000 ] - [ 0.0000671000000000, -0.0007225900000000, 0.0001363300000000 ] - [ -0.0001207400000000, -0.0000257600000000, 0.0001331800000000 ] - [ -0.0003276700000000, -0.0005787400000000, -0.0043923500000000 ] - [ -0.0003141000000000, -0.0000322100000000, -0.0000057900000000 ] - [ -0.0017349500000000, -0.0005549100000000, 0.0009714400000000 ] - [ 0.0025311100000000, -0.0000157000000000, 0.0008852400000000 ] - [ -0.0004321200000000, 0.0002439600000000, -0.0001475400000000 ] - [ 0.0000043700000000, 0.0002560000000000, -0.0001016000000000 ] - [ 0.0004702200000000, 0.0001130800000000, 0.0001697600000000 ] - [ -0.0009647700000000, -0.0006336300000000, 0.0001661200000000 ] - [ -0.0002145600000000, 0.0001469200000000, -0.0003535900000000 ] - [ 0.0393117500000000, -0.0194078100000000, -0.0192226700000000 ] - [ 0.0001506600000000, 0.0000427400000000, 0.0002638300000000 ] - [ -0.0002110000000000, 0.0001239900000000, 0.0000432400000000 ] - [ -0.0003475200000000, -0.0002650200000000, -0.0001229100000000 ] - [ -0.0001590000000000, 0.0001270000000000, 0.0001274900000000 ] - [ -0.0016234800000000, -0.0000874300000000, 0.0005218100000000 ] - [ 0.0002596600000000, -0.0002283100000000, -0.0000872600000000 ] - [ 0.0005734500000000, -0.0005244800000000, 0.0002287300000000 ] - [ -0.0190725700000000, 0.0172956200000000, 0.0173936700000000 ] - [ 0.0000442500000000, -0.0000780200000000, 0.0002516500000000 ] - [ 0.0002181500000000, 0.0000811400000000, -0.0001447000000000 ] - [ -0.0000945200000000, 0.0001174500000000, 0.0003287200000000 ] - [ 0.0001410100000000, -0.0001089800000000, -0.0000895600000000 ] - [ 0.0002929000000000, 0.0002594900000000, -0.0003127300000000 ] - [ -0.0003302200000000, -0.0001275000000000, 0.0002170300000000 ] - [ 0.0000316400000000, -0.0000463100000000, -0.0001228800000000 ] - [ -0.0003743800000000, -0.0005916400000000, 0.0008412500000000 ] - [ 0.0001455200000000, -0.0005622600000000, -0.0006931100000000 ] - [ -0.0002024800000000, 0.0004948200000000, -0.0005377000000000 ] - [ 0.0006209800000000, 0.0003724600000000, 0.0004458500000000 ] - [ 0.0003481400000000, 0.0006316200000000, -0.0004628300000000 ] - [ -0.0002838200000000, 0.0003163100000000, 0.0007369400000000 ] - [ 0.0006207700000000, -0.0004183400000000, 0.0004523400000000 ] - [ -0.0005432300000000, -0.0005077700000000, -0.0003631300000000 ] - [ 0.0003313100000000, -0.0000086000000000, 0.0000604200000000 ] - [ -0.0001615000000000, 0.0000248100000000, 0.0000589000000000 ] - [ 0.0001159300000000, -0.0000965000000000, -0.0000437600000000 ] - [ 0.0010966100000000, -0.0002996500000000, -0.0002804100000000 ] - [ 0.0007782500000000, -0.0000731100000000, -0.0000747900000000 ] - [ -0.0000566200000000, 0.0002100000000000, -0.0007875800000000 ] - [ -0.0002371400000000, -0.0004377000000000, 0.0000036200000000 ] - [ 0.0000794300000000, -0.0001715800000000, -0.0000219700000000 ] - [ -0.0001653600000000, 0.0002719200000000, 0.0000989400000000 ] - [ -0.0004323500000000, 0.0000649100000000, 0.0003063000000000 ] - [ -0.0001624700000000, 0.0004445600000000, 0.0001841400000000 ] - [ 0.0001886800000000, 0.0000492600000000, -0.0000890400000000 ] - [ -0.0002640800000000, -0.0006250000000000, -0.0004802200000000 ] - [ 0.0001674200000000, 0.0000884900000000, 0.0000388700000000 ] - [ -0.0002181100000000, -0.0003557900000000, 0.0006785900000000 ] - [ -0.0001538300000000, -0.0001190200000000, 0.0000105100000000 ] - [ -0.0000056000000000, -0.0001410500000000, 0.0000356700000000 ] - [ 0.0002627900000000, -0.0001642400000000, 0.0000071200000000 ] - [ 0.0004025400000000, 0.0000369400000000, -0.0002597000000000 ] - [ -0.0170419000000000, 0.0022540300000000, -0.0011753800000000 ] - [ 0.0000389000000000, 0.0000105500000000, -0.0001410800000000 ] - [ 0.0002174400000000, 0.0000620200000000, -0.0000073800000000 ] - [ 0.0001430000000000, 0.0000218000000000, 0.0001981800000000 ] - [ -0.0019787700000000, -0.0003931400000000, 0.0047273800000000 ]- atom: 33 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0002924300000000, -0.0000168800000000, 0.0002542700000000 ] - [ 0.0001192400000000, -0.0001277600000000, -0.0001889500000000 ] - [ 0.0000579600000000, 0.0002028700000000, -0.0003356200000000 ] - [ -0.0000268000000000, -0.0002606500000000, -0.0001175400000000 ] - [ 0.0002380100000000, 0.0000469400000000, -0.0002190900000000 ] - [ -0.0001515900000000, 0.0001221400000000, -0.0000107000000000 ] - [ -0.0005521100000000, 0.0004732100000000, 0.0002648700000000 ] - [ -0.0000218900000000, 0.0000620500000000, 0.0000469200000000 ] - [ -0.0000201800000000, -0.0002010100000000, 0.0000487700000000 ] - [ -0.0001132400000000, 0.0004048400000000, 0.0000187000000000 ] - [ 0.0000550000000000, -0.0000191700000000, -0.0000816000000000 ] - [ -0.0001648400000000, -0.0000029400000000, 0.0002372200000000 ] - [ 0.0091926600000000, -0.0110510400000000, 0.0143292300000000 ] - [ -0.0000524900000000, 0.0002345300000000, 0.0001476100000000 ] - [ -0.0000171300000000, -0.0001874200000000, 0.0000890300000000 ] - [ -0.0001341800000000, 0.0004188800000000, -0.0000242200000000 ] - [ -0.0001849100000000, -0.0000559800000000, -0.0000133100000000 ] - [ 0.0211259600000000, 0.0229974200000000, -0.0112042200000000 ] - [ 0.0265152200000000, 0.0137711700000000, 0.0216387500000000 ] - [ -0.0000462000000000, 0.0000671200000000, 0.0000857800000000 ] - [ -0.0000664000000000, 0.0001097500000000, -0.0001122300000000 ] - [ 0.0001732500000000, -0.0000099200000000, 0.0001062500000000 ] - [ -0.0002347700000000, -0.0002711800000000, 0.0001997700000000 ] - [ 0.0001900100000000, -0.0000786300000000, -0.0008810300000000 ] - [ 0.0189719200000000, -0.0172881300000000, -0.0172050400000000 ] - [ 0.0000564000000000, 0.0000448800000000, 0.0002152300000000 ] - [ -0.0001166600000000, 0.0004304300000000, -0.0000214600000000 ] - [ -0.0000036300000000, 0.0001517500000000, -0.0000181200000000 ] - [ -0.0000397300000000, -0.0000094400000000, 0.0000104600000000 ] - [ -0.0003929100000000, -0.0001175800000000, -0.0001453300000000 ] - [ 0.0002294800000000, -0.0002197500000000, -0.0001584500000000 ] - [ 0.0000672200000000, -0.0002117000000000, -0.0000272900000000 ] - [ -0.0846954700000000, -0.0087037300000000, -0.0082627000000000 ] - [ 0.0001361100000000, -0.0001637400000000, 0.0001765800000000 ] - [ 0.0001146300000000, 0.0001121600000000, -0.0001644600000000 ] - [ -0.0002086800000000, -0.0001772300000000, -0.0001123000000000 ] - [ 0.0001234800000000, -0.0000271400000000, -0.0000274800000000 ] - [ -0.0000412400000000, 0.0001572500000000, -0.0001179600000000 ] - [ -0.0001495800000000, -0.0000958000000000, 0.0001574400000000 ] - [ 0.0001437400000000, 0.0001179900000000, 0.0000952800000000 ] - [ 0.0005940700000000, 0.0001232100000000, 0.0023257600000000 ] - [ 0.0004176300000000, -0.0004946300000000, -0.0004998900000000 ] - [ -0.0004449000000000, 0.0000216500000000, -0.0011616800000000 ] - [ -0.0000170300000000, 0.0000133500000000, -0.0001585800000000 ] - [ 0.0006542800000000, 0.0004316100000000, -0.0003042400000000 ] - [ -0.0004102400000000, 0.0004799700000000, 0.0005248800000000 ] - [ 0.0004675500000000, -0.0003411900000000, 0.0004908800000000 ] - [ -0.0003512300000000, -0.0001806000000000, -0.0005437400000000 ] - [ 0.0022592200000000, 0.0001083900000000, 0.0000603100000000 ] - [ -0.0001011000000000, -0.0001650200000000, 0.0001153300000000 ] - [ 0.0000143800000000, 0.0000030800000000, -0.0000545500000000 ] - [ 0.0002687900000000, -0.0001012300000000, -0.0001464400000000 ] - [ 0.0008302900000000, 0.0007777900000000, 0.0009332200000000 ] - [ 0.0001191700000000, 0.0004661700000000, -0.0008826600000000 ] - [ -0.0000958900000000, 0.0005990800000000, 0.0000664600000000 ] - [ 0.0000420200000000, -0.0000254600000000, 0.0000227400000000 ] - [ 0.0009739200000000, 0.0008039200000000, -0.0006927100000000 ] - [ 0.0003624300000000, -0.0006007600000000, 0.0005240700000000 ] - [ 0.0000513200000000, 0.0000834900000000, 0.0000091700000000 ] - [ 0.0001056200000000, 0.0000165100000000, -0.0000006200000000 ] - [ 0.0001248700000000, -0.0009998300000000, -0.0002000600000000 ] - [ 0.0002626900000000, -0.0000044200000000, 0.0000798700000000 ] - [ 0.0001713300000000, 0.0014328600000000, 0.0003196700000000 ] - [ -0.0000781100000000, -0.0001567200000000, 0.0000734900000000 ] - [ 0.0000823100000000, -0.0000195300000000, -0.0000993300000000 ] - [ 0.0016329100000000, -0.0012674400000000, 0.0004657700000000 ] - [ -0.0000444600000000, 0.0000130000000000, -0.0001167700000000 ] - [ 0.0017921300000000, -0.0010779900000000, -0.0002932900000000 ] - [ 0.0004163300000000, 0.0000006600000000, 0.0002785700000000 ] - [ 0.0001654600000000, 0.0000358800000000, -0.0000679100000000 ] - [ 0.0000580000000000, -0.0000667200000000, 0.0001724000000000 ] - [ -0.0001070100000000, -0.0005376400000000, 0.0000868400000000 ]- atom: 33 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0001366000000000, 0.0000168000000000, 0.0000117200000000 ] - [ 0.0001416200000000, -0.0000275600000000, 0.0001914500000000 ] - [ -0.0000546100000000, 0.0000598800000000, 0.0001789500000000 ] - [ 0.0000249000000000, 0.0000002300000000, -0.0000364000000000 ] - [ 0.0000215700000000, 0.0001080800000000, 0.0002194100000000 ] - [ 0.0001527100000000, 0.0001406100000000, 0.0001649800000000 ] - [ 0.0002901700000000, -0.0003172000000000, -0.0002606500000000 ] - [ -0.0002392300000000, -0.0002198700000000, -0.0000505200000000 ] - [ 0.0000195600000000, -0.0000597500000000, 0.0001055900000000 ] - [ -0.0000411400000000, -0.0004104100000000, -0.0002830200000000 ] - [ 0.0001012300000000, 0.0000206200000000, -0.0001812200000000 ] - [ 0.0003193000000000, 0.0000005100000000, 0.0000261400000000 ] - [ -0.0091066200000000, 0.0109556500000000, -0.0144651900000000 ] - [ -0.0002090800000000, -0.0000806200000000, -0.0001511000000000 ] - [ 0.0000168700000000, -0.0000770800000000, 0.0000637800000000 ] - [ 0.0001378200000000, -0.0001574100000000, 0.0001811300000000 ] - [ -0.0000758900000000, -0.0000998800000000, 0.0000161800000000 ] - [ -0.0208794900000000, -0.0227140700000000, 0.0107673800000000 ] - [ -0.0266968000000000, -0.0143221600000000, -0.0222746100000000 ] - [ 0.0003112300000000, 0.0000873200000000, -0.0000836100000000 ] - [ 0.0000648000000000, 0.0001512900000000, -0.0000430400000000 ] - [ -0.0000196500000000, 0.0000112700000000, 0.0001559400000000 ] - [ 0.0000818100000000, 0.0002664100000000, 0.0000661800000000 ] - [ -0.0003449700000000, 0.0000808100000000, 0.0006196200000000 ] - [ -0.0191140300000000, 0.0176367800000000, 0.0175425300000000 ] - [ -0.0000909300000000, -0.0000125400000000, -0.0002520000000000 ] - [ 0.0000845800000000, -0.0004598600000000, 0.0000555700000000 ] - [ 0.0000386500000000, -0.0001185200000000, 0.0000507500000000 ] - [ 0.0000066000000000, 0.0000430700000000, 0.0000239000000000 ] - [ 0.0004256000000000, 0.0000842600000000, 0.0001781600000000 ] - [ -0.0001978000000000, 0.0002558200000000, 0.0001270000000000 ] - [ -0.0001025700000000, 0.0001807000000000, -0.0000064300000000 ] - [ 0.0849357000000000, 0.0084754600000000, 0.0089124700000000 ] - [ 0.0000973500000000, -0.0000688000000000, 0.0000563500000000 ] - [ 0.0001181900000000, 0.0001207100000000, -0.0000694900000000 ] - [ -0.0000255900000000, -0.0000569800000000, -0.0001209700000000 ] - [ 0.0001066700000000, -0.0002049600000000, -0.0002053200000000 ] - [ -0.0001918500000000, 0.0000754100000000, -0.0001149600000000 ] - [ -0.0000830300000000, -0.0001380300000000, 0.0000751800000000 ] - [ 0.0000898600000000, 0.0001149500000000, 0.0001376800000000 ] - [ -0.0015758100000000, -0.0010755600000000, -0.0013936300000000 ] - [ 0.0005320000000000, -0.0004544600000000, -0.0004485300000000 ] - [ -0.0005142900000000, 0.0009392600000000, 0.0002083900000000 ] - [ 0.0009571600000000, 0.0009397900000000, 0.0011107700000000 ] - [ 0.0002968900000000, 0.0005203400000000, -0.0006467700000000 ] - [ -0.0005392800000000, 0.0004692700000000, 0.0004234600000000 ] - [ 0.0004821500000000, -0.0006070700000000, 0.0004586300000000 ] - [ -0.0005978400000000, -0.0007676500000000, -0.0004067700000000 ] - [ -0.0023321800000000, -0.0001427100000000, -0.0000617300000000 ] - [ 0.0000986600000000, 0.0000540300000000, -0.0001500100000000 ] - [ -0.0000474000000000, -0.0000081200000000, -0.0000574300000000 ] - [ -0.0002383400000000, 0.0001054200000000, 0.0000329800000000 ] - [ -0.0008250400000000, -0.0006545200000000, -0.0008844800000000 ] - [ -0.0000881700000000, -0.0004744400000000, 0.0009976000000000 ] - [ 0.0000986100000000, -0.0004840100000000, -0.0001004300000000 ] - [ -0.0000375600000000, -0.0000866900000000, 0.0000102600000000 ] - [ -0.0010226200000000, -0.0008146500000000, 0.0008182400000000 ] - [ -0.0004834700000000, 0.0006470900000000, -0.0005306100000000 ] - [ 0.0000615300000000, -0.0001168900000000, -0.0000058900000000 ] - [ 0.0000066900000000, 0.0000164300000000, -0.0000035900000000 ] - [ -0.0000125000000000, 0.0010425700000000, 0.0002068700000000 ] - [ -0.0002589200000000, 0.0001143200000000, -0.0000463000000000 ] - [ -0.0001367800000000, -0.0014402300000000, -0.0002128300000000 ] - [ 0.0000453900000000, 0.0001552900000000, 0.0000375500000000 ] - [ -0.0000797100000000, -0.0000913800000000, 0.0000658300000000 ] - [ -0.0016411100000000, 0.0012578400000000, -0.0005761300000000 ] - [ 0.0000399700000000, -0.0001231000000000, 0.0001446800000000 ] - [ -0.0018291800000000, 0.0012089400000000, 0.0002598700000000 ] - [ -0.0003864400000000, -0.0000033400000000, -0.0003909200000000 ] - [ -0.0000542100000000, -0.0000712700000000, 0.0000635900000000 ] - [ -0.0001687600000000, 0.0000995600000000, -0.0001740200000000 ] - [ 0.0000004700000000, 0.0005050000000000, -0.0000781700000000 ]- atom: 41 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0001605100000000, 0.0001729000000000, 0.0000914500000000 ] - [ 0.0004083500000000, -0.0002175800000000, -0.0005470000000000 ] - [ -0.0000427700000000, 0.0002500200000000, -0.0001169400000000 ] - [ 0.0000943600000000, 0.0008200100000000, 0.0009518100000000 ] - [ 0.0000697400000000, 0.0000858400000000, -0.0000454800000000 ] - [ 0.0000562300000000, -0.0002536000000000, 0.0002398000000000 ] - [ -0.0001418300000000, 0.0016125900000000, -0.0012362600000000 ] - [ -0.0000487800000000, -0.0002832100000000, 0.0000931100000000 ] - [ -0.0000156300000000, -0.0000494700000000, 0.0004415800000000 ] - [ 0.0000969500000000, 0.0000140000000000, -0.0001386300000000 ] - [ 0.0000322500000000, -0.0000128300000000, -0.0000570600000000 ] - [ -0.0001807500000000, -0.0003900400000000, -0.0006657700000000 ] - [ -0.0002070300000000, 0.0002667000000000, -0.0003630000000000 ] - [ -0.0003561200000000, 0.0001037200000000, -0.0000944800000000 ] - [ -0.0000490500000000, -0.0001740000000000, 0.0000590100000000 ] - [ 0.0036665300000000, -0.0102721600000000, -0.0022695200000000 ] - [ -0.0000344700000000, 0.0000035600000000, -0.0000319900000000 ] - [ -0.0001900600000000, -0.0002650600000000, 0.0002745000000000 ] - [ 0.0498416700000000, -0.0072175500000000, 0.0129798400000000 ] - [ -0.0001535700000000, 0.0000889200000000, 0.0005041300000000 ] - [ 0.0002667100000000, 0.0002162400000000, -0.0003976700000000 ] - [ 0.0005674100000000, 0.0001792500000000, -0.0002804200000000 ] - [ -0.0001183100000000, -0.0000360500000000, 0.0001734300000000 ] - [ 0.0015205500000000, 0.0027411500000000, 0.0069159600000000 ] - [ -0.0000845100000000, 0.0000127100000000, -0.0000379100000000 ] - [ -0.0001619800000000, 0.0000799800000000, -0.0001348000000000 ] - [ 0.0003127700000000, -0.0002338100000000, 0.0001050200000000 ] - [ -0.0002561900000000, 0.0003813300000000, -0.0000859100000000 ] - [ 0.0001097000000000, -0.0000951100000000, -0.0000398200000000 ] - [ 0.0000853800000000, 0.0000055400000000, 0.0001736600000000 ] - [ -0.0001725700000000, 0.0002816800000000, 0.0001414300000000 ] - [ -0.0001626800000000, -0.0000045800000000, -0.0000507800000000 ] - [ 0.0009847100000000, -0.0005157100000000, -0.0003322300000000 ] - [ -0.0003683600000000, -0.0008038300000000, -0.0004799700000000 ] - [ 0.0000594200000000, 0.0001419600000000, -0.0001363300000000 ] - [ -0.0000824700000000, -0.0019782200000000, 0.0003400500000000 ] - [ 0.0002924500000000, -0.0001847600000000, 0.0000140400000000 ] - [ 0.0000062700000000, 0.0001330600000000, -0.0000709600000000 ] - [ -0.0000521500000000, -0.0001673600000000, 0.0001216200000000 ] - [ 0.0001103300000000, -0.0000546700000000, -0.0001774200000000 ] - [ -0.0918952500000000, -0.0045314400000000, 0.0044224300000000 ] - [ 0.0004474900000000, -0.0006176600000000, -0.0003133800000000 ] - [ -0.0004896500000000, 0.0004019800000000, -0.0006177600000000 ] - [ 0.0008726500000000, 0.0003132300000000, 0.0004029900000000 ] - [ 0.0267168600000000, 0.0207124300000000, -0.0207075600000000 ] - [ -0.0004783400000000, 0.0003435400000000, 0.0003749100000000 ] - [ 0.0007967200000000, 0.0000709700000000, 0.0003431900000000 ] - [ -0.0007177500000000, -0.0003738300000000, 0.0000691800000000 ] - [ -0.0000456100000000, -0.0000269000000000, -0.0001259900000000 ] - [ -0.0001072900000000, 0.0007808800000000, -0.0012061200000000 ] - [ 0.0000831900000000, -0.0000127200000000, 0.0000208800000000 ] - [ -0.0000129000000000, -0.0000331600000000, -0.0001431600000000 ] - [ 0.0000026700000000, 0.0000890600000000, 0.0001079000000000 ] - [ 0.0015983000000000, 0.0000760700000000, -0.0012905100000000 ] - [ 0.0000929500000000, 0.0000907200000000, -0.0000590200000000 ] - [ -0.0001341500000000, -0.0002617200000000, -0.0002427400000000 ] - [ 0.0003783600000000, -0.0001367200000000, 0.0002558100000000 ] - [ 0.0021424000000000, 0.0018833000000000, -0.0002581600000000 ] - [ 0.0001728400000000, -0.0000028700000000, 0.0000201800000000 ] - [ -0.0000217700000000, 0.0000411800000000, 0.0000496900000000 ] - [ 0.0010444700000000, -0.0015651500000000, 0.0000414800000000 ] - [ -0.0002439100000000, -0.0005557800000000, 0.0006476400000000 ] - [ 0.0000781100000000, -0.0000051600000000, 0.0000885500000000 ] - [ -0.0000337600000000, 0.0000174100000000, 0.0001178600000000 ] - [ 0.0000613800000000, -0.0000406600000000, 0.0000458300000000 ] - [ 0.0008014400000000, -0.0000322600000000, -0.0007448600000000 ] - [ 0.0002073700000000, -0.0001020300000000, -0.0001294900000000 ] - [ -0.0000706000000000, 0.0002704800000000, 0.0005933100000000 ] - [ 0.0037570300000000, -0.0009110900000000, 0.0022977900000000 ] - [ -0.0004725100000000, -0.0001062000000000, -0.0000129000000000 ] - [ -0.0000433600000000, -0.0001277600000000, 0.0001432600000000 ] - [ -0.0000293500000000, -0.0000296900000000, -0.0000213400000000 ]- atom: 41 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0000082100000000, -0.0001754300000000, 0.0001686600000000 ] - [ -0.0001511100000000, 0.0000636100000000, 0.0005494800000000 ] - [ 0.0000442800000000, 0.0000096000000000, -0.0000378500000000 ] - [ -0.0001018700000000, -0.0010795400000000, -0.0011037900000000 ] - [ 0.0001905700000000, 0.0000691600000000, 0.0000432600000000 ] - [ -0.0000562300000000, 0.0005119500000000, -0.0000869100000000 ] - [ -0.0001359100000000, -0.0014744400000000, 0.0012528600000000 ] - [ -0.0002077900000000, 0.0001253000000000, -0.0000965500000000 ] - [ 0.0000141000000000, -0.0002125500000000, -0.0002902300000000 ] - [ -0.0002510600000000, -0.0000157800000000, -0.0001238200000000 ] - [ 0.0001225000000000, 0.0000151500000000, -0.0002042600000000 ] - [ 0.0003269700000000, 0.0003850800000000, 0.0009270300000000 ] - [ 0.0003677400000000, -0.0002654700000000, 0.0001024800000000 ] - [ 0.0001017800000000, 0.0000535900000000, 0.0000922300000000 ] - [ 0.0000476900000000, -0.0000867600000000, 0.0000951200000000 ] - [ -0.0035395800000000, 0.0104523200000000, 0.0024469200000000 ] - [ -0.0002277000000000, -0.0001587600000000, 0.0000341100000000 ] - [ 0.0001947600000000, 0.0000050300000000, -0.0004259900000000 ] - [ -0.0478597600000000, 0.0067539800000000, -0.0125180400000000 ] - [ 0.0004100500000000, 0.0000687100000000, -0.0004944700000000 ] - [ -0.0002729900000000, 0.0000434400000000, 0.0002417600000000 ] - [ -0.0004114600000000, -0.0001766400000000, 0.0005403100000000 ] - [ -0.0000360900000000, 0.0000339400000000, 0.0000897000000000 ] - [ -0.0015802700000000, -0.0027138900000000, -0.0070525700000000 ] - [ 0.0001150800000000, -0.0000453400000000, 0.0000025700000000 ] - [ 0.0001295400000000, -0.0000475500000000, 0.0001004900000000 ] - [ -0.0003464600000000, 0.0002033100000000, -0.0000718800000000 ] - [ 0.0002867100000000, -0.0003496600000000, 0.0001178500000000 ] - [ -0.0001437400000000, 0.0001291600000000, 0.0000742000000000 ] - [ -0.0000525500000000, -0.0000399800000000, -0.0001401400000000 ] - [ 0.0002060900000000, -0.0002432100000000, -0.0001733900000000 ] - [ 0.0001293400000000, -0.0000285800000000, 0.0000164200000000 ] - [ -0.0011852400000000, 0.0007531500000000, 0.0005851800000000 ] - [ 0.0006056400000000, 0.0005660300000000, 0.0007186500000000 ] - [ 0.0001732000000000, 0.0000904100000000, -0.0000961100000000 ] - [ -0.0001516300000000, 0.0017411700000000, -0.0005858700000000 ] - [ -0.0000647300000000, -0.0000479000000000, -0.0002517400000000 ] - [ -0.0002402100000000, 0.0001000900000000, -0.0001590300000000 ] - [ -0.0001809500000000, -0.0000662300000000, 0.0001110100000000 ] - [ 0.0001244600000000, 0.0002873800000000, 0.0004095100000000 ] - [ 0.0892051200000000, 0.0044642800000000, -0.0045707600000000 ] - [ 0.0005015200000000, -0.0003327000000000, -0.0006357600000000 ] - [ -0.0004598100000000, 0.0005458800000000, -0.0003326500000000 ] - [ 0.0000723800000000, 0.0006357100000000, 0.0005470400000000 ] - [ -0.0259732500000000, -0.0202480700000000, 0.0202529900000000 ] - [ -0.0004704600000000, 0.0006060100000000, 0.0005749900000000 ] - [ 0.0001529400000000, -0.0010182900000000, 0.0006055900000000 ] - [ -0.0002305800000000, -0.0005739300000000, -0.0010204000000000 ] - [ -0.0000663100000000, -0.0000020300000000, 0.0001233000000000 ] - [ 0.0000978200000000, -0.0009057000000000, 0.0011887600000000 ] - [ -0.0001151800000000, 0.0000077000000000, -0.0001316400000000 ] - [ 0.0000458800000000, 0.0000363300000000, 0.0000310500000000 ] - [ -0.0000067600000000, 0.0000240600000000, -0.0000748900000000 ] - [ -0.0015395600000000, -0.0000787700000000, 0.0013742000000000 ] - [ -0.0000904800000000, 0.0000211300000000, 0.0000256400000000 ] - [ 0.0001373700000000, 0.0001485400000000, 0.0002758200000000 ] - [ -0.0004144900000000, 0.0001414200000000, -0.0001493000000000 ] - [ -0.0022419300000000, -0.0018220300000000, 0.0002582600000000 ] - [ -0.0000624500000000, -0.0000295400000000, -0.0000159500000000 ] - [ 0.0001341800000000, -0.0000074500000000, -0.0000526200000000 ] - [ -0.0009187300000000, 0.0015674600000000, -0.0000389000000000 ] - [ 0.0002479900000000, 0.0006623600000000, -0.0006096200000000 ] - [ -0.0000453700000000, 0.0000080000000000, 0.0000228200000000 ] - [ 0.0000005100000000, -0.0000195900000000, -0.0000061400000000 ] - [ -0.0000595200000000, -0.0000713400000000, -0.0000781700000000 ] - [ -0.0008406600000000, 0.0000364400000000, 0.0006414800000000 ] - [ -0.0002103800000000, -0.0000090100000000, 0.0001625200000000 ] - [ 0.0000642300000000, -0.0001608400000000, -0.0006305400000000 ] - [ -0.0037457300000000, 0.0009135700000000, -0.0024304100000000 ] - [ 0.0005805100000000, 0.0000687500000000, 0.0000075500000000 ] - [ -0.0000681600000000, 0.0001612200000000, -0.0001452900000000 ] - [ -0.0000820000000000, -0.0000034100000000, 0.0000238600000000 ]- atom: 49 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0001576600000000, -0.0001245500000000, 0.0000059300000000 ] - [ 0.0006866200000000, 0.0000372500000000, -0.0002596700000000 ] - [ 0.0000326500000000, -0.0000008800000000, 0.0001904500000000 ] - [ 0.0004571000000000, 0.0005417400000000, 0.0001612200000000 ] - [ -0.0000745900000000, 0.0001242700000000, 0.0000304300000000 ] - [ -0.0000178300000000, 0.0003932300000000, 0.0003688600000000 ] - [ 0.0001751700000000, -0.0006659500000000, 0.0000757200000000 ] - [ -0.0004314200000000, -0.0000508300000000, 0.0001657300000000 ] - [ -0.0004317600000000, -0.0005617500000000, -0.0000025000000000 ] - [ -0.0001191800000000, 0.0000664900000000, -0.0001920600000000 ] - [ 0.0002023500000000, 0.0000424200000000, -0.0002801700000000 ] - [ -0.0002447100000000, 0.0003428900000000, 0.0001443600000000 ] - [ 0.0002585700000000, -0.0003009500000000, 0.0001600200000000 ] - [ -0.0002020300000000, 0.0000197700000000, 0.0000153600000000 ] - [ -0.0000433300000000, -0.0001548100000000, -0.0000046300000000 ] - [ -0.0010748900000000, -0.0002957800000000, 0.0005718100000000 ] - [ 0.0000075100000000, -0.0001521400000000, -0.0000371400000000 ] - [ 0.0080288400000000, -0.0013088700000000, 0.0002751200000000 ] - [ -0.0002610100000000, -0.0002456900000000, -0.0008422400000000 ] - [ 0.0004454100000000, -0.0000583100000000, 0.0001649500000000 ] - [ -0.0000434900000000, 0.0000693700000000, -0.0001314400000000 ] - [ -0.0001965000000000, -0.0001237400000000, 0.0003138300000000 ] - [ -0.0001854500000000, -0.0001493900000000, 0.0003849900000000 ] - [ -0.0000284400000000, 0.0000215700000000, -0.0001367200000000 ] - [ -0.0003700900000000, 0.0008238500000000, 0.0004737100000000 ] - [ -0.0001490700000000, 0.0000047900000000, -0.0001317300000000 ] - [ 0.0002028000000000, -0.0002434500000000, -0.0000630400000000 ] - [ 0.0003930700000000, 0.0000615600000000, -0.0001106600000000 ] - [ 0.0003050600000000, -0.0000466600000000, -0.0000754100000000 ] - [ 0.0019456800000000, -0.0006327200000000, 0.0021096500000000 ] - [ -0.0001811300000000, -0.0000284100000000, -0.0000485300000000 ] - [ -0.0001778000000000, -0.0001018400000000, -0.0001020200000000 ] - [ 0.0021573400000000, -0.0008230300000000, 0.0006563000000000 ] - [ 0.0001664500000000, -0.0001144600000000, 0.0000851500000000 ] - [ 0.0001103700000000, 0.0002059800000000, -0.0002253800000000 ] - [ 0.0003078700000000, 0.0006418800000000, -0.0008349600000000 ] - [ 0.0001814400000000, 0.0004052200000000, -0.0000469100000000 ] - [ -0.0001703200000000, 0.0003777500000000, 0.0010273600000000 ] - [ -0.0000026400000000, -0.0001339700000000, 0.0000577100000000 ] - [ 0.0002253200000000, -0.0002194000000000, 0.0000812300000000 ] - [ -0.0004638100000000, -0.0006774900000000, 0.0006778300000000 ] - [ 0.0005924300000000, -0.0003982500000000, -0.0005070700000000 ] - [ 0.0017100100000000, -0.0008455900000000, 0.0003674400000000 ] - [ 0.0003968100000000, 0.0005617500000000, 0.0005092900000000 ] - [ 0.0014592100000000, -0.0018920900000000, -0.0006907400000000 ] - [ -0.0004630600000000, 0.0005081300000000, 0.0004591200000000 ] - [ -0.0000497800000000, -0.0011666500000000, -0.0001341500000000 ] - [ -0.0004469300000000, -0.0005364700000000, -0.0005214500000000 ] - [ -0.0184379500000000, 0.0056366500000000, -0.0050521500000000 ] - [ 0.0002352200000000, -0.0000205000000000, 0.0001722500000000 ] - [ -0.0001759600000000, 0.0000375800000000, -0.0000205700000000 ] - [ 0.0001769700000000, 0.0013965900000000, 0.0003873100000000 ] - [ 0.0008376100000000, -0.0003867300000000, -0.0018782300000000 ] - [ 0.0000540600000000, -0.0000309900000000, 0.0001030300000000 ] - [ 0.0000921700000000, 0.0001036600000000, -0.0000865300000000 ] - [ -0.0001597400000000, 0.0000204000000000, -0.0000989700000000 ] - [ 0.0001936000000000, 0.0001141500000000, -0.0000190800000000 ] - [ 0.0003318200000000, 0.0002096200000000, -0.0001474300000000 ] - [ 0.0001586300000000, 0.0000096000000000, 0.0000362100000000 ] - [ -0.0000618500000000, -0.0000992200000000, 0.0001726600000000 ] - [ 0.0005782000000000, -0.0001071000000000, 0.0001655000000000 ] - [ -0.0001337100000000, 0.0000608800000000, 0.0000013300000000 ] - [ 0.0001079200000000, -0.0000566800000000, 0.0000609100000000 ] - [ 0.0001468300000000, 0.0000879800000000, 0.0001066200000000 ] - [ 0.0001052600000000, -0.0001065300000000, 0.0000951900000000 ] - [ -0.0000365600000000, 0.0006589900000000, -0.0004637200000000 ] - [ 0.0006823900000000, -0.0004587400000000, 0.0022081600000000 ] - [ 0.0006227000000000, -0.0002121400000000, 0.0000212500000000 ] - [ -0.0000003200000000, -0.0000607800000000, 0.0002122200000000 ] - [ 0.0000830400000000, -0.0000922100000000, 0.0001021400000000 ] - [ -0.0001043600000000, 0.0001205400000000, 0.0001423600000000 ] - [ 0.0002428400000000, -0.0000207800000000, -0.0003753900000000 ]- atom: 49 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0000005800000000, 0.0001266800000000, 0.0002560700000000 ] - [ -0.0004294900000000, -0.0001932800000000, 0.0002632700000000 ] - [ -0.0000323200000000, 0.0002627100000000, -0.0003404900000000 ] - [ -0.0004553800000000, -0.0008016600000000, -0.0003155300000000 ] - [ 0.0003359500000000, 0.0000302000000000, -0.0000332800000000 ] - [ 0.0000156100000000, -0.0001334500000000, -0.0002160200000000 ] - [ -0.0004489900000000, 0.0008494800000000, -0.0000673800000000 ] - [ 0.0001713400000000, -0.0001052700000000, -0.0001677900000000 ] - [ 0.0004360000000000, 0.0003042200000000, 0.0001579200000000 ] - [ -0.0000320300000000, -0.0000694100000000, -0.0000709100000000 ] - [ -0.0000471400000000, -0.0000409400000000, 0.0000180400000000 ] - [ 0.0003997900000000, -0.0003453000000000, 0.0001175200000000 ] - [ -0.0001055200000000, 0.0003008000000000, -0.0004227500000000 ] - [ -0.0000580800000000, 0.0001359600000000, -0.0000178000000000 ] - [ 0.0000412500000000, -0.0001061100000000, 0.0001593700000000 ] - [ 0.0010671300000000, 0.0005510200000000, -0.0004105000000000 ] - [ -0.0002668400000000, -0.0000022200000000, 0.0000400000000000 ] - [ -0.0085463600000000, 0.0012149400000000, -0.0005346300000000 ] - [ 0.0005201100000000, 0.0000909700000000, 0.0008478100000000 ] - [ -0.0001870900000000, 0.0002071000000000, -0.0001626700000000 ] - [ 0.0000434600000000, 0.0001911500000000, -0.0000222100000000 ] - [ 0.0003480800000000, 0.0001246600000000, -0.0000511800000000 ] - [ 0.0000281700000000, 0.0001494600000000, -0.0001229600000000 ] - [ -0.0001243000000000, -0.0000207400000000, -0.0001231100000000 ] - [ 0.0003992300000000, -0.0008630800000000, -0.0005123300000000 ] - [ 0.0001154800000000, 0.0000286700000000, 0.0000992700000000 ] - [ -0.0002342000000000, 0.0002076800000000, 0.0000976500000000 ] - [ -0.0003613700000000, -0.0000273400000000, 0.0001465700000000 ] - [ -0.0003359200000000, 0.0000786700000000, 0.0001091900000000 ] - [ -0.0019458200000000, 0.0006198100000000, -0.0020659000000000 ] - [ 0.0002152700000000, 0.0000621600000000, 0.0000163400000000 ] - [ 0.0001435000000000, 0.0000689600000000, 0.0000682400000000 ] - [ -0.0024355800000000, 0.0010572200000000, -0.0004272400000000 ] - [ 0.0000663700000000, -0.0001181000000000, 0.0001470500000000 ] - [ 0.0001208400000000, 0.0000260400000000, -0.0000064900000000 ] - [ -0.0005366800000000, -0.0008683000000000, 0.0005967300000000 ] - [ 0.0000448100000000, -0.0006367300000000, -0.0001827100000000 ] - [ -0.0000630200000000, -0.0001547800000000, -0.0012591400000000 ] - [ -0.0002308100000000, -0.0000983200000000, 0.0001757800000000 ] - [ 0.0000074000000000, 0.0004507100000000, 0.0001523200000000 ] - [ -0.0004843500000000, -0.0002726500000000, 0.0002668500000000 ] - [ 0.0003573100000000, -0.0005510100000000, -0.0004420800000000 ] - [ -0.0026753300000000, 0.0018179100000000, -0.0013189500000000 ] - [ 0.0005526800000000, 0.0003876700000000, 0.0004400500000000 ] - [ -0.0005040400000000, 0.0028355700000000, -0.0002593900000000 ] - [ -0.0004876900000000, 0.0004422500000000, 0.0004896600000000 ] - [ 0.0010028100000000, 0.0002208300000000, 0.0010842900000000 ] - [ -0.0005015100000000, -0.0004132500000000, -0.0004282200000000 ] - [ 0.0189825300000000, -0.0059076600000000, 0.0051553700000000 ] - [ -0.0002402000000000, -0.0000916500000000, -0.0002070500000000 ] - [ 0.0001423400000000, -0.0000409600000000, -0.0000915500000000 ] - [ -0.0001473900000000, -0.0013971800000000, -0.0004997800000000 ] - [ -0.0008406600000000, 0.0005001300000000, 0.0019229800000000 ] - [ -0.0000203700000000, 0.0000267000000000, 0.0000078700000000 ] - [ -0.0000881500000000, 0.0000085700000000, 0.0000538100000000 ] - [ 0.0001610900000000, -0.0001307400000000, 0.0001306300000000 ] - [ -0.0002295300000000, -0.0001121300000000, 0.0001317600000000 ] - [ -0.0004390900000000, -0.0001753800000000, 0.0001505100000000 ] - [ -0.0000465900000000, -0.0000426200000000, -0.0000325100000000 ] - [ 0.0001729500000000, 0.0001334800000000, -0.0001763000000000 ] - [ -0.0004667700000000, 0.0001390200000000, -0.0001640300000000 ] - [ 0.0001352900000000, 0.0000519100000000, 0.0000313800000000 ] - [ -0.0000730500000000, 0.0000625400000000, 0.0000520200000000 ] - [ -0.0001796000000000, -0.0000910700000000, 0.0000048800000000 ] - [ -0.0001018500000000, -0.0000050500000000, -0.0001290400000000 ] - [ 0.0000054900000000, -0.0006443600000000, 0.0003479000000000 ] - [ -0.0007000400000000, 0.0003530400000000, -0.0022060600000000 ] - [ -0.0006237600000000, 0.0003246400000000, -0.0000530800000000 ] - [ 0.0000312000000000, 0.0000577400000000, -0.0003246600000000 ] - [ 0.0000262100000000, 0.0000611800000000, -0.0001093700000000 ] - [ -0.0000070600000000, -0.0000887000000000, -0.0001469400000000 ] - [ -0.0003562900000000, -0.0000129900000000, 0.0003829500000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0001441600000000, 0.0002605200000000, -0.0000954600000000 ] - [ 0.0002304600000000, 0.0000324800000000, -0.0000115700000000 ] - [ 0.0000148300000000, 0.0003045400000000, -0.0006830800000000 ] - [ -0.0007091800000000, -0.0012238800000000, -0.0004257800000000 ] - [ 0.0000911100000000, -0.0000101000000000, 0.0000344500000000 ] - [ -0.0004657100000000, -0.0004177700000000, 0.0002695800000000 ] - [ 0.0002562800000000, 0.0136657800000000, 0.0035451600000000 ] - [ 0.0001972500000000, 0.0001396600000000, -0.0003316800000000 ] - [ 0.0000226600000000, -0.0000753200000000, 0.0000264700000000 ] - [ -0.0011607900000000, -0.0000317200000000, -0.0000063200000000 ] - [ -0.0000856600000000, -0.0000653500000000, 0.0000557800000000 ] - [ 0.0001265100000000, 0.0001179900000000, 0.0005177400000000 ] - [ -0.0003421800000000, 0.0001139300000000, -0.0000635800000000 ] - [ -0.0001400000000000, 0.0001464000000000, 0.0000375300000000 ] - [ 0.0000359800000000, -0.0001376700000000, 0.0000648800000000 ] - [ -0.0001025400000000, 0.0003113500000000, 0.0001941000000000 ] - [ 0.0000569800000000, -0.0000809000000000, -0.0001960200000000 ] - [ -0.0024366500000000, 0.0006102000000000, -0.0000046800000000 ] - [ 0.0003375900000000, -0.0002397100000000, 0.0000228500000000 ] - [ 0.0000687600000000, -0.0005791400000000, 0.0002151100000000 ] - [ 0.0000779700000000, -0.0000070400000000, -0.0000323200000000 ] - [ 0.0001223800000000, -0.0004592200000000, 0.0003145700000000 ] - [ 0.0000816800000000, -0.0001152800000000, -0.0002388800000000 ] - [ -0.0000787600000000, 0.0000397600000000, -0.0002563600000000 ] - [ 0.0000093800000000, 0.0000594500000000, 0.0000035600000000 ] - [ -0.0000487800000000, -0.0001155800000000, 0.0000220700000000 ] - [ 0.0004422900000000, -0.0010967800000000, -0.0000569800000000 ] - [ 0.0000641900000000, 0.0001651900000000, -0.0000754400000000 ] - [ 0.0006223000000000, -0.0002602700000000, -0.0002585500000000 ] - [ 0.0003895500000000, 0.0002088100000000, 0.0010889600000000 ] - [ 0.0000225400000000, 0.0001547200000000, -0.0000390500000000 ] - [ 0.0000618200000000, -0.0000395100000000, 0.0000349900000000 ] - [ 0.0000133000000000, 0.0002204600000000, 0.0000320300000000 ] - [ 0.0001170800000000, -0.0000848700000000, 0.0001225900000000 ] - [ 0.0000166700000000, 0.0003690200000000, 0.0000165000000000 ] - [ 0.0005124400000000, 0.0008894900000000, -0.0010322000000000 ] - [ -0.0009027800000000, 0.0015094200000000, 0.0000100400000000 ] - [ -0.0006379700000000, 0.0002660900000000, -0.0003966600000000 ] - [ -0.0000331600000000, -0.0001778200000000, 0.0001787700000000 ] - [ 0.0000629200000000, 0.0005170200000000, 0.0001994000000000 ] - [ -0.0004881200000000, -0.0000783800000000, 0.0002177400000000 ] - [ 0.0004613500000000, -0.0003748400000000, -0.0005665100000000 ] - [ -0.0023378400000000, 0.0020564600000000, -0.0016800500000000 ] - [ 0.0004992400000000, 0.0004456400000000, 0.0005165800000000 ] - [ -0.0010748900000000, 0.0042098500000000, 0.0001352200000000 ] - [ -0.0003301800000000, 0.0005364900000000, 0.0004120000000000 ] - [ 0.0005575700000000, 0.0003515600000000, 0.0011050200000000 ] - [ -0.0004874600000000, -0.0004916500000000, -0.0003289600000000 ] - [ 0.0056878000000000, -0.0312110400000000, -0.0049489500000000 ] - [ 0.0000364200000000, -0.0002156600000000, 0.0000651300000000 ] - [ 0.0000663500000000, 0.0003708000000000, 0.0001332000000000 ] - [ 0.0019696800000000, 0.0041881900000000, 0.0018634100000000 ] - [ -0.0011108100000000, 0.0002146200000000, 0.0019519000000000 ] - [ -0.0000016200000000, -0.0000582900000000, 0.0001257600000000 ] - [ 0.0000421100000000, 0.0000938300000000, 0.0000019000000000 ] - [ 0.0000206200000000, 0.0001564100000000, 0.0000955600000000 ] - [ -0.0000957600000000, 0.0000206600000000, -0.0000591000000000 ] - [ -0.0002482300000000, 0.0000490700000000, -0.0000401200000000 ] - [ 0.0000297000000000, 0.0000016800000000, -0.0000380600000000 ] - [ -0.0000603700000000, -0.0000006200000000, 0.0003209600000000 ] - [ -0.0000680200000000, 0.0003455000000000, -0.0000136900000000 ] - [ -0.0001364600000000, 0.0001476100000000, -0.0000270600000000 ] - [ -0.0000263000000000, -0.0000306600000000, 0.0000411300000000 ] - [ 0.0000085200000000, 0.0002182800000000, -0.0000571700000000 ] - [ 0.0001272600000000, 0.0001072600000000, 0.0000072700000000 ] - [ 0.0002123200000000, 0.0038614300000000, -0.0022359700000000 ] - [ -0.0001026100000000, -0.0000756500000000, -0.0002149300000000 ] - [ 0.0001637800000000, 0.0000385800000000, -0.0000064800000000 ] - [ 0.0000063200000000, -0.0000602500000000, -0.0000202600000000 ] - [ 0.0001332700000000, 0.0003053200000000, 0.0003110300000000 ] - [ -0.0001596200000000, 0.0000285100000000, 0.0001155700000000 ] - [ -0.0000606600000000, -0.0000350700000000, 0.0000153600000000 ]- atom: 49 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0000101600000000, -0.0002598800000000, 0.0003587100000000 ] - [ 0.0000249600000000, -0.0001899800000000, 0.0000175200000000 ] - [ -0.0000145900000000, -0.0000440200000000, 0.0005326000000000 ] - [ 0.0007103000000000, 0.0009617800000000, 0.0002734300000000 ] - [ 0.0001694300000000, 0.0001647800000000, -0.0000359300000000 ] - [ 0.0004631500000000, 0.0006750300000000, -0.0001194200000000 ] - [ -0.0004715400000000, -0.0143073000000000, -0.0037877200000000 ] - [ -0.0004534400000000, -0.0002903300000000, 0.0003291700000000 ] - [ -0.0000181500000000, -0.0001782200000000, 0.0001286800000000 ] - [ 0.0010024800000000, 0.0000336400000000, -0.0002548300000000 ] - [ 0.0002418100000000, 0.0000680300000000, -0.0003152900000000 ] - [ 0.0000288200000000, -0.0001243000000000, -0.0002568400000000 ] - [ 0.0004988000000000, -0.0001179500000000, -0.0001971800000000 ] - [ -0.0001192800000000, 0.0000082500000000, -0.0000394400000000 ] - [ -0.0000370800000000, -0.0001244300000000, 0.0000896800000000 ] - [ 0.0001055200000000, -0.0000515300000000, -0.0000407500000000 ] - [ -0.0003178800000000, -0.0000723300000000, 0.0001975700000000 ] - [ 0.0023996300000000, -0.0008898100000000, -0.0001596400000000 ] - [ -0.0000763400000000, 0.0000837000000000, -0.0000281200000000 ] - [ 0.0001921800000000, 0.0007453500000000, -0.0002178700000000 ] - [ -0.0000796500000000, 0.0002671500000000, -0.0001226200000000 ] - [ 0.0000323300000000, 0.0004582900000000, -0.0000520600000000 ] - [ -0.0002368700000000, 0.0001167100000000, 0.0005015900000000 ] - [ -0.0000741500000000, -0.0000391900000000, -0.0000060500000000 ] - [ 0.0000240100000000, -0.0000889000000000, -0.0000363600000000 ] - [ 0.0000161100000000, 0.0001476100000000, -0.0000550600000000 ] - [ -0.0004789700000000, 0.0010673400000000, 0.0000930900000000 ] - [ -0.0000314700000000, -0.0001331500000000, 0.0001087000000000 ] - [ -0.0006588900000000, 0.0002928700000000, 0.0002933200000000 ] - [ -0.0003569100000000, -0.0002487900000000, -0.0010332400000000 ] - [ 0.0000116900000000, -0.0001207400000000, 0.0000052800000000 ] - [ -0.0000955500000000, 0.0000048700000000, -0.0000698800000000 ] - [ -0.0002376700000000, 0.0000129600000000, 0.0001997000000000 ] - [ 0.0001160600000000, -0.0001474000000000, 0.0001105300000000 ] - [ 0.0002167800000000, -0.0001383000000000, -0.0002488400000000 ] - [ -0.0007347100000000, -0.0011068300000000, 0.0007853700000000 ] - [ 0.0011395700000000, -0.0017645900000000, -0.0002509700000000 ] - [ 0.0004046800000000, -0.0000421800000000, 0.0001560900000000 ] - [ -0.0002000000000000, -0.0000547000000000, 0.0000525500000000 ] - [ 0.0001709900000000, -0.0002860500000000, 0.0000339300000000 ] - [ -0.0004635100000000, -0.0008707200000000, 0.0007362100000000 ] - [ 0.0004875900000000, -0.0005738400000000, -0.0003834700000000 ] - [ 0.0013667400000000, -0.0010814300000000, 0.0007153400000000 ] - [ 0.0004507600000000, 0.0005042400000000, 0.0004322100000000 ] - [ 0.0020572300000000, -0.0032925300000000, -0.0010884200000000 ] - [ -0.0006190200000000, 0.0004127300000000, 0.0005367300000000 ] - [ 0.0003832300000000, -0.0012903000000000, -0.0001519700000000 ] - [ -0.0004620900000000, -0.0004582900000000, -0.0006205400000000 ] - [ -0.0058545800000000, 0.0320160600000000, 0.0051318600000000 ] - [ -0.0000407700000000, 0.0001027100000000, -0.0000992500000000 ] - [ -0.0000984700000000, -0.0003763200000000, -0.0002460100000000 ] - [ -0.0019070300000000, -0.0041334900000000, -0.0019378500000000 ] - [ 0.0011102200000000, -0.0001096400000000, -0.0019241200000000 ] - [ 0.0000350500000000, 0.0000546600000000, -0.0000141400000000 ] - [ -0.0000389600000000, 0.0000193100000000, -0.0000344200000000 ] - [ -0.0000177200000000, -0.0002669200000000, -0.0000619100000000 ] - [ 0.0000618500000000, -0.0000152600000000, 0.0001708000000000 ] - [ 0.0001364800000000, -0.0000181300000000, 0.0000424300000000 ] - [ 0.0000816100000000, -0.0000345600000000, 0.0000418900000000 ] - [ 0.0001724300000000, 0.0000350500000000, -0.0003267300000000 ] - [ 0.0001782000000000, -0.0003112900000000, 0.0000172700000000 ] - [ 0.0001412600000000, -0.0000333400000000, 0.0000597500000000 ] - [ 0.0000599200000000, 0.0000328200000000, 0.0000714000000000 ] - [ -0.0000412800000000, -0.0002193400000000, 0.0001671800000000 ] - [ -0.0001249100000000, -0.0002193600000000, -0.0000422300000000 ] - [ -0.0002542800000000, -0.0039246300000000, 0.0021788300000000 ] - [ 0.0000989900000000, -0.0000338800000000, 0.0002518700000000 ] - [ -0.0001677100000000, 0.0000701300000000, -0.0000266600000000 ] - [ 0.0000267100000000, 0.0000581900000000, -0.0000942300000000 ] - [ -0.0000202500000000, -0.0003351900000000, -0.0003099400000000 ] - [ 0.0000492000000000, 0.0000033500000000, -0.0001187800000000 ] - [ -0.0000528400000000, 0.0000017700000000, -0.0000124800000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0002804300000000, -0.0001233800000000, -0.0003578400000000 ] - [ 0.0008772300000000, 0.0001945200000000, -0.0005727300000000 ] - [ -0.0000053100000000, 0.0004289000000000, -0.0014279900000000 ] - [ -0.0001244000000000, -0.0004627200000000, -0.0001742700000000 ] - [ 0.0000326600000000, 0.0000524600000000, -0.0000320000000000 ] - [ -0.0003231500000000, -0.0000724200000000, 0.0005450700000000 ] - [ 0.0002626500000000, 0.0002523600000000, 0.0015330400000000 ] - [ -0.0001920100000000, -0.0000164000000000, 0.0000176000000000 ] - [ -0.0005447200000000, -0.0010644800000000, -0.0000835500000000 ] - [ -0.0006629400000000, 0.0000307900000000, -0.0001241800000000 ] - [ -0.0000873700000000, -0.0000232300000000, -0.0002154800000000 ] - [ -0.0002213600000000, 0.0004196200000000, 0.0008724600000000 ] - [ 0.0002909600000000, 0.0000368600000000, -0.0000805500000000 ] - [ -0.0001663700000000, 0.0001886900000000, -0.0000171200000000 ] - [ 0.0000686400000000, -0.0001338500000000, -0.0000672400000000 ] - [ 0.0001515000000000, 0.0002535900000000, 0.0002156000000000 ] - [ -0.0001616200000000, -0.0001713600000000, -0.0001982500000000 ] - [ -0.0001611200000000, 0.0006130500000000, 0.0001465400000000 ] - [ 0.0002442700000000, -0.0000434600000000, -0.0000154900000000 ] - [ 0.0002852100000000, -0.0002629900000000, 0.0005444700000000 ] - [ -0.0000057300000000, 0.0001678900000000, -0.0000961200000000 ] - [ 0.0000722800000000, 0.0000908100000000, -0.0002984200000000 ] - [ 0.0000151200000000, -0.0005992900000000, 0.0006161900000000 ] - [ -0.0000077900000000, 0.0000603100000000, -0.0002815600000000 ] - [ -0.0000449200000000, 0.0001978200000000, 0.0002243000000000 ] - [ -0.0001039800000000, 0.0001107000000000, -0.0000941500000000 ] - [ -0.0001987800000000, 0.0002836300000000, 0.0001760500000000 ] - [ 0.0003214500000000, 0.0002850800000000, -0.0007686200000000 ] - [ 0.0004663700000000, -0.0001495200000000, -0.0003857800000000 ] - [ 0.0048702100000000, 0.0004050200000000, 0.0170533000000000 ] - [ -0.0001838100000000, 0.0001347900000000, -0.0001829500000000 ] - [ -0.0000222500000000, -0.0000043800000000, -0.0000076000000000 ] - [ -0.0000511500000000, -0.0003560200000000, 0.0000201500000000 ] - [ 0.0001144500000000, -0.0001106900000000, 0.0001565000000000 ] - [ 0.0001242700000000, 0.0000132900000000, -0.0002170500000000 ] - [ -0.0006402700000000, -0.0009205700000000, 0.0007071400000000 ] - [ -0.0000931000000000, 0.0011438700000000, -0.0001586100000000 ] - [ -0.0001933900000000, 0.0015561500000000, 0.0017080700000000 ] - [ 0.0000563800000000, -0.0002718100000000, 0.0003781800000000 ] - [ 0.0001826100000000, 0.0001151300000000, 0.0001980600000000 ] - [ -0.0005996500000000, -0.0003342800000000, 0.0003384000000000 ] - [ 0.0004928000000000, -0.0004846700000000, -0.0004696900000000 ] - [ -0.0002104200000000, 0.0003942600000000, -0.0005743500000000 ] - [ 0.0004230400000000, 0.0004398700000000, 0.0005660500000000 ] - [ 0.0005126900000000, 0.0013937100000000, -0.0005379400000000 ] - [ -0.0003300500000000, 0.0004676600000000, 0.0005347500000000 ] - [ 0.0004837500000000, -0.0004426200000000, 0.0002265800000000 ] - [ -0.0004523300000000, -0.0004558700000000, -0.0002642500000000 ] - [ -0.0052454500000000, -0.0051794200000000, -0.0306670900000000 ] - [ 0.0002988400000000, -0.0000165500000000, 0.0003584500000000 ] - [ 0.0000218400000000, 0.0002978500000000, 0.0001826800000000 ] - [ 0.0011317300000000, 0.0028529600000000, 0.0007893900000000 ] - [ -0.0028608300000000, 0.0014644100000000, 0.0042058600000000 ] - [ 0.0000564700000000, -0.0000601400000000, 0.0001471700000000 ] - [ 0.0000593200000000, 0.0000851600000000, -0.0000731600000000 ] - [ -0.0000282400000000, -0.0001678600000000, 0.0000345700000000 ] - [ -0.0000355800000000, -0.0000281300000000, -0.0001052000000000 ] - [ 0.0000936400000000, -0.0000246400000000, 0.0002471200000000 ] - [ 0.0000899800000000, 0.0000235500000000, 0.0000085400000000 ] - [ -0.0001186600000000, -0.0003080800000000, 0.0004529900000000 ] - [ 0.0002210400000000, 0.0000013300000000, -0.0000098200000000 ] - [ 0.0000826100000000, -0.0000036500000000, -0.0000151500000000 ] - [ -0.0001230400000000, 0.0000837900000000, -0.0000796600000000 ] - [ -0.0001419100000000, -0.0000955800000000, 0.0001599800000000 ] - [ 0.0000961400000000, 0.0000332500000000, 0.0002021500000000 ] - [ -0.0001180100000000, -0.0019094000000000, 0.0006368300000000 ] - [ 0.0018763000000000, -0.0007012000000000, 0.0038716600000000 ] - [ 0.0001502400000000, 0.0001137400000000, -0.0000768400000000 ] - [ -0.0001489900000000, 0.0001487400000000, 0.0005653800000000 ] - [ -0.0000504500000000, 0.0002938700000000, -0.0001357100000000 ] - [ 0.0000884300000000, -0.0001001100000000, 0.0003365600000000 ] - [ 0.0003244900000000, -0.0000306900000000, -0.0001114200000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0001257000000000, 0.0001283300000000, 0.0006203000000000 ] - [ -0.0006139400000000, -0.0003483800000000, 0.0005772700000000 ] - [ 0.0000051300000000, -0.0001656500000000, 0.0012709600000000 ] - [ 0.0001204700000000, 0.0001974900000000, 0.0000179600000000 ] - [ 0.0002288100000000, 0.0001020600000000, 0.0000314700000000 ] - [ 0.0003225000000000, 0.0003346700000000, -0.0003906700000000 ] - [ -0.0005110700000000, -0.0001185000000000, -0.0015218600000000 ] - [ -0.0000683000000000, -0.0001379100000000, -0.0000204300000000 ] - [ 0.0005443100000000, 0.0007983700000000, 0.0002386000000000 ] - [ 0.0005066800000000, -0.0000307700000000, -0.0001359400000000 ] - [ 0.0002426700000000, 0.0000232100000000, -0.0000481800000000 ] - [ 0.0003747700000000, -0.0004208700000000, -0.0006074000000000 ] - [ -0.0001368600000000, -0.0000395500000000, -0.0001786900000000 ] - [ -0.0000930700000000, -0.0000328600000000, 0.0000155600000000 ] - [ -0.0000704900000000, -0.0001268200000000, 0.0002213500000000 ] - [ -0.0001501400000000, 0.0000075600000000, -0.0000594000000000 ] - [ -0.0000990300000000, 0.0000142100000000, 0.0002012700000000 ] - [ 0.0001546500000000, -0.0008683600000000, -0.0002959300000000 ] - [ 0.0000175800000000, -0.0001128300000000, 0.0000086500000000 ] - [ -0.0000240200000000, 0.0004183300000000, -0.0005388600000000 ] - [ 0.0000044000000000, 0.0000931600000000, -0.0000570700000000 ] - [ 0.0000826500000000, -0.0000889400000000, 0.0005634500000000 ] - [ -0.0001712800000000, 0.0005940700000000, -0.0003490900000000 ] - [ -0.0001477000000000, -0.0000575000000000, 0.0000173900000000 ] - [ 0.0000775600000000, -0.0002263000000000, -0.0002542600000000 ] - [ 0.0000702900000000, -0.0000777900000000, 0.0000595700000000 ] - [ 0.0001652700000000, -0.0003180800000000, -0.0001406200000000 ] - [ -0.0002876500000000, -0.0002544300000000, 0.0008024600000000 ] - [ -0.0004977600000000, 0.0001814700000000, 0.0004188100000000 ] - [ -0.0045891400000000, -0.0002603400000000, -0.0161350100000000 ] - [ 0.0002182700000000, -0.0001007200000000, 0.0001475400000000 ] - [ -0.0000107500000000, -0.0000290500000000, -0.0000243900000000 ] - [ -0.0001736500000000, 0.0005851900000000, 0.0002152100000000 ] - [ 0.0001182700000000, -0.0001217500000000, 0.0000766400000000 ] - [ 0.0001094400000000, 0.0002193400000000, -0.0000173300000000 ] - [ 0.0004140800000000, 0.0006975900000000, -0.0009472800000000 ] - [ 0.0003141400000000, -0.0013811000000000, -0.0000737900000000 ] - [ -0.0000280100000000, -0.0013174000000000, -0.0019135400000000 ] - [ -0.0002905400000000, 0.0000400400000000, -0.0001438300000000 ] - [ 0.0000501100000000, 0.0001186000000000, 0.0000346000000000 ] - [ -0.0003509300000000, -0.0006129100000000, 0.0006104900000000 ] - [ 0.0004568000000000, -0.0004645000000000, -0.0004794700000000 ] - [ -0.0007266800000000, 0.0005489800000000, -0.0003705500000000 ] - [ 0.0005262400000000, 0.0005095600000000, 0.0003834600000000 ] - [ 0.0004323600000000, -0.0004309700000000, -0.0004040600000000 ] - [ -0.0006190000000000, 0.0004816000000000, 0.0004145000000000 ] - [ 0.0004637700000000, -0.0005113600000000, 0.0007185700000000 ] - [ -0.0004973500000000, -0.0004927000000000, -0.0006836400000000 ] - [ 0.0049509600000000, 0.0049168000000000, 0.0297195300000000 ] - [ -0.0003004600000000, -0.0000948700000000, -0.0003887000000000 ] - [ -0.0000549800000000, -0.0003015000000000, -0.0002926100000000 ] - [ -0.0010892500000000, -0.0028152400000000, -0.0008889200000000 ] - [ 0.0028076200000000, -0.0013294100000000, -0.0041158300000000 ] - [ -0.0000243200000000, 0.0000553900000000, -0.0000331500000000 ] - [ -0.0000559800000000, 0.0000276000000000, 0.0000398100000000 ] - [ 0.0000315500000000, 0.0000583600000000, -0.0000010600000000 ] - [ 0.0000027200000000, 0.0000315900000000, 0.0002157000000000 ] - [ -0.0002040000000000, 0.0000578300000000, -0.0002418100000000 ] - [ 0.0000215200000000, -0.0000560700000000, -0.0000057100000000 ] - [ 0.0002303700000000, 0.0003401300000000, -0.0004548400000000 ] - [ -0.0001083800000000, 0.0000321000000000, 0.0000142900000000 ] - [ -0.0000799600000000, 0.0001157600000000, 0.0000483000000000 ] - [ 0.0001548600000000, -0.0000789800000000, 0.0001894500000000 ] - [ 0.0001103300000000, 0.0000933000000000, -0.0000471500000000 ] - [ -0.0000926200000000, -0.0001454100000000, -0.0002355000000000 ] - [ 0.0000834900000000, 0.0018977100000000, -0.0007454800000000 ] - [ -0.0019311300000000, 0.0006022500000000, -0.0039144100000000 ] - [ -0.0001513400000000, -0.0000046300000000, 0.0000416900000000 ] - [ 0.0001825800000000, -0.0001532000000000, -0.0006810900000000 ] - [ 0.0001611500000000, -0.0003272800000000, 0.0001312900000000 ] - [ -0.0002007900000000, 0.0001347800000000, -0.0003423600000000 ] - [ -0.0004335000000000, -0.0000025100000000, 0.0001137400000000 ]