# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0e99faa7-a69f-4464-9444-399802852ea9/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 LaAuO3 / Pbcm (57) / materials id 28853](https://mdr.nims.go.jp/datasets/57d71084-c281-466a-a32e-e3976d2555f3) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "Pbcm" number: 57 Hall_symbol: "-P 2c 2b"supercell_matrix:- [ 3, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.009961890000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.005682719999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.670817450000000 ] # c points: - symbol: O # 1 coordinates: [ 0.674803030000000, 0.250000000000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.325196970000000, 0.750000000000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.325196970000000, 0.750000000000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.674803030000000, 0.250000000000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.243058680000000, 0.079272270000000, 0.495297520000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.243058680000000, 0.420727730000000, 0.504702480000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.756941320000000, 0.920727730000000, 0.995297520000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.756941320000000, 0.579272270000000, 0.004702480000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.243058680000000, 0.420727730000000, 0.995297520000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.243058680000000, 0.079272270000000, 0.004702480000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.756941320000000, 0.579272270000000, 0.495297520000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.756941320000000, 0.920727730000000, 0.504702480000000 ] mass: 15.999400 - symbol: La # 13 coordinates: [ 0.764139920000000, 0.081132140000000, 0.750000000000000 ] mass: 138.905470 - symbol: La # 14 coordinates: [ 0.764139920000000, 0.418867860000000, 0.250000000000000 ] mass: 138.905470 - symbol: La # 15 coordinates: [ 0.235860080000000, 0.918867860000000, 0.250000000000000 ] mass: 138.905470 - symbol: La # 16 coordinates: [ 0.235860080000000, 0.581132140000000, 0.750000000000000 ] mass: 138.905470 - symbol: Au # 17 coordinates: [ 0.569386670000000, 0.829599780000000, 0.750000000000000 ] mass: 196.966569 - symbol: Au # 18 coordinates: [ 0.569386670000000, 0.670400220000000, 0.250000000000000 ] mass: 196.966569 - symbol: Au # 19 coordinates: [ 0.430613330000000, 0.170400220000000, 0.250000000000000 ] mass: 196.966569 - symbol: Au # 20 coordinates: [ 0.430613330000000, 0.329599780000000, 0.750000000000000 ] mass: 196.966569 reciprocal_lattice: # without 2pi - [ 0.249378928636152, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.076889466053344, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.176341419701317 ] # c*unit_cell: lattice: - [ 4.009961890000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.005682719999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.670817450000000 ] # c points: - symbol: O # 1 coordinates: [ 0.674803030000000, 0.250000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.325196970000000, 0.750000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.325196970000000, 0.750000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.674803030000000, 0.250000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.243058680000000, 0.079272270000000, 0.495297520000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.243058680000000, 0.420727730000000, 0.504702480000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.756941320000000, 0.920727730000000, 0.995297520000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.756941320000000, 0.579272270000000, 0.004702480000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.243058680000000, 0.420727730000000, 0.995297520000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.243058680000000, 0.079272270000000, 0.004702480000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.756941320000000, 0.579272270000000, 0.495297520000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.756941320000000, 0.920727730000000, 0.504702480000000 ] mass: 15.999400 reduced_to: 12 - symbol: La # 13 coordinates: [ 0.764139920000000, 0.081132140000000, 0.750000000000000 ] mass: 138.905470 reduced_to: 13 - symbol: La # 14 coordinates: [ 0.764139920000000, 0.418867860000000, 0.250000000000000 ] mass: 138.905470 reduced_to: 14 - symbol: La # 15 coordinates: [ 0.235860080000000, 0.918867860000000, 0.250000000000000 ] mass: 138.905470 reduced_to: 15 - symbol: La # 16 coordinates: [ 0.235860080000000, 0.581132140000000, 0.750000000000000 ] mass: 138.905470 reduced_to: 16 - symbol: Au # 17 coordinates: [ 0.569386670000000, 0.829599780000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 17 - symbol: Au # 18 coordinates: [ 0.569386670000000, 0.670400220000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 18 - symbol: Au # 19 coordinates: [ 0.430613330000000, 0.170400220000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 19 - symbol: Au # 20 coordinates: [ 0.430613330000000, 0.329599780000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 20supercell: lattice: - [ 12.029885669999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.005682719999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.341634900000001 ] # c points: - symbol: O # 1 coordinates: [ 0.224934343333333, 0.250000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.558267676666667, 0.250000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.891601010000000, 0.250000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.224934343333333, 0.250000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.558267676666667, 0.250000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 6 coordinates: [ 0.891601010000000, 0.250000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 7 coordinates: [ 0.108398990000000, 0.750000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.441732323333333, 0.750000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 9 coordinates: [ 0.775065656666667, 0.750000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 10 coordinates: [ 0.108398990000000, 0.750000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 11 coordinates: [ 0.441732323333333, 0.750000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 12 coordinates: [ 0.775065656666667, 0.750000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 13 coordinates: [ 0.108398990000000, 0.750000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.441732323333333, 0.750000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 15 coordinates: [ 0.775065656666667, 0.750000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 16 coordinates: [ 0.108398990000000, 0.750000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 17 coordinates: [ 0.441732323333333, 0.750000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 18 coordinates: [ 0.775065656666667, 0.750000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 19 coordinates: [ 0.224934343333333, 0.250000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.558267676666667, 0.250000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 21 coordinates: [ 0.891601010000000, 0.250000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 22 coordinates: [ 0.224934343333333, 0.250000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 23 coordinates: [ 0.558267676666667, 0.250000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 24 coordinates: [ 0.891601010000000, 0.250000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 25 coordinates: [ 0.081019560000000, 0.079272270000000, 0.247648760000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.414352893333333, 0.079272270000000, 0.247648760000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.747686226666667, 0.079272270000000, 0.247648760000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 28 coordinates: [ 0.081019560000000, 0.079272270000000, 0.747648760000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 29 coordinates: [ 0.414352893333333, 0.079272270000000, 0.747648760000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 30 coordinates: [ 0.747686226666667, 0.079272270000000, 0.747648760000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 31 coordinates: [ 0.081019560000000, 0.420727730000000, 0.252351240000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.414352893333333, 0.420727730000000, 0.252351240000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 33 coordinates: [ 0.747686226666667, 0.420727730000000, 0.252351240000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 34 coordinates: [ 0.081019560000000, 0.420727730000000, 0.752351240000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 35 coordinates: [ 0.414352893333333, 0.420727730000000, 0.752351240000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 36 coordinates: [ 0.747686226666667, 0.420727730000000, 0.752351240000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 37 coordinates: [ 0.252313773333333, 0.920727730000000, 0.497648760000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.585647106666667, 0.920727730000000, 0.497648760000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.918980440000000, 0.920727730000000, 0.497648760000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.252313773333333, 0.920727730000000, 0.997648760000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.585647106666667, 0.920727730000000, 0.997648760000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 42 coordinates: [ 0.918980440000000, 0.920727730000000, 0.997648760000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 43 coordinates: [ 0.252313773333333, 0.579272270000000, 0.002351240000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.585647106666667, 0.579272270000000, 0.002351240000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 45 coordinates: [ 0.918980440000000, 0.579272270000000, 0.002351240000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 46 coordinates: [ 0.252313773333333, 0.579272270000000, 0.502351240000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 47 coordinates: [ 0.585647106666667, 0.579272270000000, 0.502351240000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 48 coordinates: [ 0.918980440000000, 0.579272270000000, 0.502351240000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 49 coordinates: [ 0.081019560000000, 0.420727730000000, 0.497648760000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.414352893333333, 0.420727730000000, 0.497648760000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.747686226666667, 0.420727730000000, 0.497648760000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.081019560000000, 0.420727730000000, 0.997648760000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.414352893333333, 0.420727730000000, 0.997648760000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 54 coordinates: [ 0.747686226666667, 0.420727730000000, 0.997648760000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 55 coordinates: [ 0.081019560000000, 0.079272270000000, 0.002351240000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.414352893333333, 0.079272270000000, 0.002351240000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 57 coordinates: [ 0.747686226666667, 0.079272270000000, 0.002351240000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 58 coordinates: [ 0.081019560000000, 0.079272270000000, 0.502351240000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 59 coordinates: [ 0.414352893333333, 0.079272270000000, 0.502351240000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 60 coordinates: [ 0.747686226666667, 0.079272270000000, 0.502351240000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 61 coordinates: [ 0.252313773333333, 0.579272270000000, 0.247648760000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.585647106666667, 0.579272270000000, 0.247648760000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.918980440000000, 0.579272270000000, 0.247648760000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.252313773333333, 0.579272270000000, 0.747648760000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.585647106666667, 0.579272270000000, 0.747648760000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 66 coordinates: [ 0.918980440000000, 0.579272270000000, 0.747648760000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 67 coordinates: [ 0.252313773333333, 0.920727730000000, 0.252351240000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 68 coordinates: [ 0.585647106666667, 0.920727730000000, 0.252351240000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 69 coordinates: [ 0.918980440000000, 0.920727730000000, 0.252351240000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 70 coordinates: [ 0.252313773333333, 0.920727730000000, 0.752351240000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 71 coordinates: [ 0.585647106666667, 0.920727730000000, 0.752351240000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 72 coordinates: [ 0.918980440000000, 0.920727730000000, 0.752351240000000 ] mass: 15.999400 reduced_to: 67 - symbol: La # 73 coordinates: [ 0.254713306666667, 0.081132140000000, 0.375000000000000 ] mass: 138.905470 reduced_to: 73 - symbol: La # 74 coordinates: [ 0.588046640000000, 0.081132140000000, 0.375000000000000 ] mass: 138.905470 reduced_to: 73 - symbol: La # 75 coordinates: [ 0.921379973333333, 0.081132140000000, 0.375000000000000 ] mass: 138.905470 reduced_to: 73 - symbol: La # 76 coordinates: [ 0.254713306666667, 0.081132140000000, 0.875000000000000 ] mass: 138.905470 reduced_to: 73 - symbol: La # 77 coordinates: [ 0.588046640000000, 0.081132140000000, 0.875000000000000 ] mass: 138.905470 reduced_to: 73 - symbol: La # 78 coordinates: [ 0.921379973333333, 0.081132140000000, 0.875000000000000 ] mass: 138.905470 reduced_to: 73 - symbol: La # 79 coordinates: [ 0.254713306666667, 0.418867860000000, 0.125000000000000 ] mass: 138.905470 reduced_to: 79 - symbol: La # 80 coordinates: [ 0.588046640000000, 0.418867860000000, 0.125000000000000 ] mass: 138.905470 reduced_to: 79 - symbol: La # 81 coordinates: [ 0.921379973333333, 0.418867860000000, 0.125000000000000 ] mass: 138.905470 reduced_to: 79 - symbol: La # 82 coordinates: [ 0.254713306666667, 0.418867860000000, 0.625000000000000 ] mass: 138.905470 reduced_to: 79 - symbol: La # 83 coordinates: [ 0.588046640000000, 0.418867860000000, 0.625000000000000 ] mass: 138.905470 reduced_to: 79 - symbol: La # 84 coordinates: [ 0.921379973333333, 0.418867860000000, 0.625000000000000 ] mass: 138.905470 reduced_to: 79 - symbol: La # 85 coordinates: [ 0.078620026666667, 0.918867860000000, 0.125000000000000 ] mass: 138.905470 reduced_to: 85 - symbol: La # 86 coordinates: [ 0.411953360000000, 0.918867860000000, 0.125000000000000 ] mass: 138.905470 reduced_to: 85 - symbol: La # 87 coordinates: [ 0.745286693333333, 0.918867860000000, 0.125000000000000 ] mass: 138.905470 reduced_to: 85 - symbol: La # 88 coordinates: [ 0.078620026666667, 0.918867860000000, 0.625000000000000 ] mass: 138.905470 reduced_to: 85 - symbol: La # 89 coordinates: [ 0.411953360000000, 0.918867860000000, 0.625000000000000 ] mass: 138.905470 reduced_to: 85 - symbol: La # 90 coordinates: [ 0.745286693333333, 0.918867860000000, 0.625000000000000 ] mass: 138.905470 reduced_to: 85 - symbol: La # 91 coordinates: [ 0.078620026666667, 0.581132140000000, 0.375000000000000 ] mass: 138.905470 reduced_to: 91 - symbol: La # 92 coordinates: [ 0.411953360000000, 0.581132140000000, 0.375000000000000 ] mass: 138.905470 reduced_to: 91 - symbol: La # 93 coordinates: [ 0.745286693333333, 0.581132140000000, 0.375000000000000 ] mass: 138.905470 reduced_to: 91 - symbol: La # 94 coordinates: [ 0.078620026666667, 0.581132140000000, 0.875000000000000 ] mass: 138.905470 reduced_to: 91 - symbol: La # 95 coordinates: [ 0.411953360000000, 0.581132140000000, 0.875000000000000 ] mass: 138.905470 reduced_to: 91 - symbol: La # 96 coordinates: [ 0.745286693333333, 0.581132140000000, 0.875000000000000 ] mass: 138.905470 reduced_to: 91 - symbol: Au # 97 coordinates: [ 0.189795556666667, 0.829599780000000, 0.375000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 98 coordinates: [ 0.523128890000000, 0.829599780000000, 0.375000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 99 coordinates: [ 0.856462223333333, 0.829599780000000, 0.375000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 100 coordinates: [ 0.189795556666667, 0.829599780000000, 0.875000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 101 coordinates: [ 0.523128890000000, 0.829599780000000, 0.875000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 102 coordinates: [ 0.856462223333333, 0.829599780000000, 0.875000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 103 coordinates: [ 0.189795556666667, 0.670400220000000, 0.125000000000000 ] mass: 196.966569 reduced_to: 103 - symbol: Au # 104 coordinates: [ 0.523128890000000, 0.670400220000000, 0.125000000000000 ] mass: 196.966569 reduced_to: 103 - symbol: Au # 105 coordinates: [ 0.856462223333333, 0.670400220000000, 0.125000000000000 ] mass: 196.966569 reduced_to: 103 - symbol: Au # 106 coordinates: [ 0.189795556666667, 0.670400220000000, 0.625000000000000 ] mass: 196.966569 reduced_to: 103 - symbol: Au # 107 coordinates: [ 0.523128890000000, 0.670400220000000, 0.625000000000000 ] mass: 196.966569 reduced_to: 103 - symbol: Au # 108 coordinates: [ 0.856462223333333, 0.670400220000000, 0.625000000000000 ] mass: 196.966569 reduced_to: 103 - symbol: Au # 109 coordinates: [ 0.143537776666667, 0.170400220000000, 0.125000000000000 ] mass: 196.966569 reduced_to: 109 - symbol: Au # 110 coordinates: [ 0.476871110000000, 0.170400220000000, 0.125000000000000 ] mass: 196.966569 reduced_to: 109 - symbol: Au # 111 coordinates: [ 0.810204443333333, 0.170400220000000, 0.125000000000000 ] mass: 196.966569 reduced_to: 109 - symbol: Au # 112 coordinates: [ 0.143537776666667, 0.170400220000000, 0.625000000000000 ] mass: 196.966569 reduced_to: 109 - symbol: Au # 113 coordinates: [ 0.476871110000000, 0.170400220000000, 0.625000000000000 ] mass: 196.966569 reduced_to: 109 - symbol: Au # 114 coordinates: [ 0.810204443333333, 0.170400220000000, 0.625000000000000 ] mass: 196.966569 reduced_to: 109 - symbol: Au # 115 coordinates: [ 0.143537776666667, 0.329599780000000, 0.375000000000000 ] mass: 196.966569 reduced_to: 115 - symbol: Au # 116 coordinates: [ 0.476871110000000, 0.329599780000000, 0.375000000000000 ] mass: 196.966569 reduced_to: 115 - symbol: Au # 117 coordinates: [ 0.810204443333333, 0.329599780000000, 0.375000000000000 ] mass: 196.966569 reduced_to: 115 - symbol: Au # 118 coordinates: [ 0.143537776666667, 0.329599780000000, 0.875000000000000 ] mass: 196.966569 reduced_to: 115 - symbol: Au # 119 coordinates: [ 0.476871110000000, 0.329599780000000, 0.875000000000000 ] mass: 196.966569 reduced_to: 115 - symbol: Au # 120 coordinates: [ 0.810204443333333, 0.329599780000000, 0.875000000000000 ] mass: 196.966569 reduced_to: 115born_effective_charge:- # 1 (O) - [ -0.888249540000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.682050310000000, -0.323878150000000 ] - [ 0.000000000000000, -0.519974810000000, -2.003500940000000 ]- # 2 (O) - [ -0.888249540000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.682050310000000, 0.323878150000000 ] - [ 0.000000000000000, 0.519974810000000, -2.003500940000000 ]- # 3 (O) - [ -0.888249540000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.682050310000000, -0.323878150000000 ] - [ 0.000000000000000, -0.519974810000000, -2.003500940000000 ]- # 4 (O) - [ -0.888249540000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.682050310000000, 0.323878150000000 ] - [ 0.000000000000000, 0.519974810000000, -2.003500940000000 ]- # 5 (O) - [ -2.083256080000000, -0.068617400000000, 0.342428680000000 ] - [ -0.537618010000000, -2.155732100000000, 0.477304050000000 ] - [ 0.776669810000000, 0.520884710000000, -2.669186560000000 ]- # 6 (O) - [ -2.083256080000000, 0.068617400000000, -0.342428680000000 ] - [ 0.537618010000000, -2.155732100000000, 0.477304050000000 ] - [ -0.776669810000000, 0.520884710000000, -2.669186560000000 ]- # 7 (O) - [ -2.083256080000000, -0.068617400000000, -0.342428680000000 ] - [ -0.537618010000000, -2.155732100000000, -0.477304050000000 ] - [ -0.776669810000000, -0.520884710000000, -2.669186560000000 ]- # 8 (O) - [ -2.083256080000000, 0.068617400000000, 0.342428680000000 ] - [ 0.537618010000000, -2.155732100000000, -0.477304050000000 ] - [ 0.776669810000000, -0.520884710000000, -2.669186560000000 ]- # 9 (O) - [ -2.083256080000000, 0.068617400000000, 0.342428680000000 ] - [ 0.537618010000000, -2.155732100000000, -0.477304050000000 ] - [ 0.776669810000000, -0.520884710000000, -2.669186560000000 ]- # 10 (O) - [ -2.083256080000000, -0.068617400000000, -0.342428680000000 ] - [ -0.537618010000000, -2.155732100000000, -0.477304050000000 ] - [ -0.776669810000000, -0.520884710000000, -2.669186560000000 ]- # 11 (O) - [ -2.083256080000000, 0.068617400000000, -0.342428680000000 ] - [ 0.537618010000000, -2.155732100000000, 0.477304050000000 ] - [ -0.776669810000000, 0.520884710000000, -2.669186560000000 ]- # 12 (O) - [ -2.083256080000000, -0.068617400000000, 0.342428680000000 ] - [ -0.537618010000000, -2.155732100000000, 0.477304050000000 ] - [ 0.776669810000000, 0.520884710000000, -2.669186560000000 ]- # 13 (La) - [ 4.471126780000000, -0.702256720000000, 0.000000000000000 ] - [ 0.025002700000000, 4.464142510000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.535977160000000 ]- # 14 (La) - [ 4.471126780000000, 0.702256720000000, 0.000000000000000 ] - [ -0.025002700000000, 4.464142510000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.535977160000000 ]- # 15 (La) - [ 4.471126780000000, -0.702256720000000, 0.000000000000000 ] - [ 0.025002700000000, 4.464142510000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.535977160000000 ]- # 16 (La) - [ 4.471126780000000, 0.702256720000000, 0.000000000000000 ] - [ -0.025002700000000, 4.464142510000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.535977160000000 ]- # 17 (Au) - [ 0.583634910000000, 0.893032030000000, 0.000000000000000 ] - [ 1.388553060000000, 1.529371990000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.805896900000000 ]- # 18 (Au) - [ 0.583634910000000, -0.893032030000000, 0.000000000000000 ] - [ -1.388553060000000, 1.529371990000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.805896900000000 ]- # 19 (Au) - [ 0.583634910000000, 0.893032030000000, 0.000000000000000 ] - [ 1.388553060000000, 1.529371990000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.805896900000000 ]- # 20 (Au) - [ 0.583634910000000, -0.893032030000000, 0.000000000000000 ] - [ -1.388553060000000, 1.529371990000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.805896900000000 ]dielectric_constant: - [ 4.718484720000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 5.609232940000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 7.002198420000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.1117990000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0001264800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0001205400000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0001307100000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000175500000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000178500000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000081600000000, 0.0002168300000000, -0.0000251600000000 ] - [ 0.0001324300000000, -0.0000292600000000, -0.0001202500000000 ] - [ 0.0002424600000000, 0.0000086200000000, -0.0000086200000000 ] - [ 0.0000081600000000, -0.0002168300000000, 0.0000251600000000 ] - [ 0.0001324300000000, 0.0000292600000000, 0.0001202500000000 ] - [ 0.0002424600000000, -0.0000086200000000, 0.0000086200000000 ] - [ -0.0001181800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0001736100000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0002246500000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0001426900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000842300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0002986100000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0035452800000000, -0.0023437500000000, -0.0010418900000000 ] - [ 0.0001364400000000, 0.0003180600000000, -0.0006187200000000 ] - [ 0.0001351200000000, -0.0001636200000000, -0.0000167100000000 ] - [ -0.0035452800000000, 0.0023437500000000, 0.0010418900000000 ] - [ 0.0001364400000000, -0.0003180600000000, 0.0006187200000000 ] - [ 0.0001351200000000, 0.0001636200000000, 0.0000167100000000 ] - [ 0.0004767400000000, 0.0021077300000000, 0.0019732100000000 ] - [ 0.0017464400000000, -0.0031136200000000, -0.0000323600000000 ] - [ -0.0001401800000000, -0.0002763000000000, 0.0002850900000000 ] - [ -0.0009240100000000, -0.0003718400000000, 0.0010794100000000 ] - [ -0.0012058400000000, -0.0005246300000000, 0.0009394400000000 ] - [ -0.0002389300000000, -0.0002328900000000, 0.0004438000000000 ] - [ 0.0004767400000000, -0.0021077300000000, -0.0019732100000000 ] - [ 0.0017464400000000, 0.0031136200000000, 0.0000323600000000 ] - [ -0.0001401800000000, 0.0002763000000000, -0.0002850900000000 ] - [ -0.0009240100000000, 0.0003718400000000, -0.0010794100000000 ] - [ -0.0012058400000000, 0.0005246300000000, -0.0009394400000000 ] - [ -0.0002389300000000, 0.0002328900000000, -0.0004438000000000 ] - [ 0.0005217400000000, -0.0010580200000000, 0.0013155800000000 ] - [ 0.0008446100000000, 0.0001268900000000, 0.0006270500000000 ] - [ 0.0007082300000000, 0.0002989800000000, 0.0004496700000000 ] - [ -0.0002994200000000, 0.0007251700000000, 0.0002188700000000 ] - [ 0.0009005000000000, 0.0001684300000000, 0.0004007800000000 ] - [ 0.0013533600000000, 0.0006681200000000, 0.0003486700000000 ] - [ 0.0005217400000000, 0.0010580200000000, -0.0013155800000000 ] - [ 0.0008446100000000, -0.0001268900000000, -0.0006270500000000 ] - [ 0.0007082300000000, -0.0002989800000000, -0.0004496700000000 ] - [ -0.0002994200000000, -0.0007251700000000, -0.0002188700000000 ] - [ 0.0009005000000000, -0.0001684300000000, -0.0004007800000000 ] - [ 0.0013533600000000, -0.0006681200000000, -0.0003486700000000 ] - [ -0.0095137000000000, -0.0025459500000000, -0.0039670000000000 ] - [ -0.0013193400000000, 0.0007331700000000, 0.0013702200000000 ] - [ -0.0001086600000000, 0.0002848600000000, 0.0005553900000000 ] - [ -0.0011915300000000, -0.0000872300000000, 0.0000847200000000 ] - [ -0.0003081400000000, 0.0005234300000000, -0.0001996800000000 ] - [ -0.0001998100000000, 0.0002523700000000, 0.0002571800000000 ] - [ -0.0095137000000000, 0.0025459500000000, 0.0039670000000000 ] - [ -0.0013193400000000, -0.0007331700000000, -0.0013702200000000 ] - [ -0.0001086600000000, -0.0002848600000000, -0.0005553900000000 ] - [ -0.0011915300000000, 0.0000872300000000, -0.0000847200000000 ] - [ -0.0003081400000000, -0.0005234300000000, 0.0001996800000000 ] - [ -0.0001998100000000, -0.0002523700000000, -0.0002571800000000 ] - [ 0.0001062000000000, 0.0003759000000000, 0.0008480500000000 ] - [ 0.0010272600000000, 0.0000579900000000, 0.0005147000000000 ] - [ 0.0009575100000000, -0.0003361000000000, 0.0006210500000000 ] - [ 0.0004251900000000, -0.0004533800000000, 0.0002519700000000 ] - [ 0.0008448000000000, -0.0002502700000000, 0.0005253500000000 ] - [ 0.0007661200000000, -0.0004697600000000, 0.0002615500000000 ] - [ 0.0001062000000000, -0.0003759000000000, -0.0008480500000000 ] - [ 0.0010272600000000, -0.0000579900000000, -0.0005147000000000 ] - [ 0.0009575100000000, 0.0003361000000000, -0.0006210500000000 ] - [ 0.0004251900000000, 0.0004533800000000, -0.0002519700000000 ] - [ 0.0008448000000000, 0.0002502700000000, -0.0005253500000000 ] - [ 0.0007661200000000, 0.0004697600000000, -0.0002615500000000 ] - [ 0.0029279300000000, 0.0025006000000000, -0.0016237000000000 ] - [ -0.0016791100000000, 0.0011351400000000, -0.0007858900000000 ] - [ -0.0005514900000000, 0.0002831500000000, 0.0002381900000000 ] - [ 0.0031979500000000, 0.0005902400000000, -0.0006649400000000 ] - [ -0.0009363500000000, 0.0008490400000000, 0.0005167700000000 ] - [ -0.0029880100000000, 0.0005973000000000, -0.0015377100000000 ] - [ 0.0029279300000000, -0.0025006000000000, 0.0016237000000000 ] - [ -0.0016791100000000, -0.0011351400000000, 0.0007858900000000 ] - [ -0.0005514900000000, -0.0002831500000000, -0.0002381900000000 ] - [ 0.0031979500000000, -0.0005902400000000, 0.0006649400000000 ] - [ -0.0009363500000000, -0.0008490400000000, -0.0005167700000000 ] - [ -0.0029880100000000, -0.0005973000000000, 0.0015377100000000 ] - [ 0.0004697700000000, -0.0025679800000000, 0.0016796400000000 ] - [ 0.0005993900000000, 0.0007548500000000, 0.0007432000000000 ] - [ -0.0006353000000000, -0.0003404300000000, 0.0002226200000000 ] - [ 0.0004944300000000, -0.0006814800000000, -0.0004933600000000 ] - [ 0.0001956400000000, -0.0001870300000000, -0.0004015000000000 ] - [ -0.0003432500000000, -0.0003359700000000, -0.0001581200000000 ] - [ 0.0004697700000000, 0.0025679800000000, -0.0016796400000000 ] - [ 0.0005993900000000, -0.0007548500000000, -0.0007432000000000 ] - [ -0.0006353000000000, 0.0003404300000000, -0.0002226200000000 ] - [ 0.0004944300000000, 0.0006814800000000, 0.0004933600000000 ] - [ 0.0001956400000000, 0.0001870300000000, 0.0004015000000000 ] - [ -0.0003432500000000, 0.0003359700000000, 0.0001581200000000 ] - [ -0.0006135300000000, -0.0006440700000000, 0.0000901700000000 ] - [ -0.0008497300000000, -0.0010136500000000, -0.0001121100000000 ] - [ -0.0009056000000000, -0.0010827900000000, 0.0000293800000000 ] - [ -0.0009729100000000, -0.0011212700000000, -0.0000661200000000 ] - [ -0.0008869100000000, -0.0010554100000000, 0.0000889600000000 ] - [ -0.0010173400000000, -0.0011999200000000, -0.0001016700000000 ] - [ -0.0006135300000000, 0.0006440700000000, -0.0000901700000000 ] - [ -0.0008497300000000, 0.0010136500000000, 0.0001121100000000 ] - [ -0.0009056000000000, 0.0010827900000000, -0.0000293800000000 ] - [ -0.0009729100000000, 0.0011212700000000, 0.0000661200000000 ] - [ -0.0008869100000000, 0.0010554100000000, -0.0000889600000000 ] - [ -0.0010173400000000, 0.0011999200000000, 0.0001016700000000 ] - [ 0.0638353000000000, 0.0339113600000000, 0.0300127500000000 ] - [ 0.0003141100000000, 0.0007016100000000, 0.0015540800000000 ] - [ 0.0006138300000000, 0.0007509800000000, 0.0000864500000000 ] - [ 0.0009569000000000, 0.0015635900000000, -0.0000295900000000 ] - [ 0.0010659800000000, 0.0011708900000000, -0.0004916200000000 ] - [ 0.0007906300000000, 0.0007987900000000, -0.0000263900000000 ] - [ 0.0638353000000000, -0.0339113600000000, -0.0300127500000000 ] - [ 0.0003141100000000, -0.0007016100000000, -0.0015540800000000 ] - [ 0.0006138300000000, -0.0007509800000000, -0.0000864500000000 ] - [ 0.0009569000000000, -0.0015635900000000, 0.0000295900000000 ] - [ 0.0010659800000000, -0.0011708900000000, 0.0004916200000000 ] - [ 0.0007906300000000, -0.0007987900000000, 0.0000263900000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.1128201500000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0004035700000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0004095100000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0001564900000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0003021700000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0003025000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0002775000000000, -0.0002172200000000, 0.0000244600000000 ] - [ 0.0001530100000000, 0.0000284700000000, 0.0001193300000000 ] - [ 0.0000442300000000, -0.0000086300000000, 0.0000082300000000 ] - [ 0.0002775000000000, 0.0002172200000000, -0.0000244600000000 ] - [ 0.0001530100000000, -0.0000284700000000, -0.0001193300000000 ] - [ 0.0000442300000000, 0.0000086300000000, -0.0000082300000000 ] - [ 0.0004032500000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0001123000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000618300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0001424600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0002006800000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000117700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0032498600000000, 0.0023896900000000, 0.0010344900000000 ] - [ -0.0004186400000000, -0.0003160300000000, 0.0006132700000000 ] - [ -0.0004201200000000, 0.0001626500000000, 0.0000147600000000 ] - [ 0.0032498600000000, -0.0023896900000000, -0.0010344900000000 ] - [ -0.0004186400000000, 0.0003160300000000, -0.0006132700000000 ] - [ -0.0004201200000000, -0.0001626500000000, -0.0000147600000000 ] - [ -0.0018206600000000, -0.0027490200000000, -0.0011174100000000 ] - [ -0.0030450900000000, 0.0024962600000000, 0.0009492500000000 ] - [ -0.0011849200000000, -0.0002926500000000, 0.0006267300000000 ] - [ -0.0004096000000000, -0.0001962600000000, -0.0001622500000000 ] - [ -0.0001261300000000, -0.0000459400000000, -0.0000251700000000 ] - [ -0.0010832100000000, -0.0003349500000000, 0.0004714100000000 ] - [ -0.0018206600000000, 0.0027490200000000, 0.0011174100000000 ] - [ -0.0030450900000000, -0.0024962600000000, -0.0009492500000000 ] - [ -0.0011849200000000, 0.0002926500000000, -0.0006267300000000 ] - [ -0.0004096000000000, 0.0001962600000000, 0.0001622500000000 ] - [ -0.0001261300000000, 0.0000459400000000, 0.0000251700000000 ] - [ -0.0010832100000000, 0.0003349500000000, -0.0004714100000000 ] - [ 0.0008081200000000, 0.0016345100000000, -0.0004100600000000 ] - [ 0.0004859300000000, 0.0004397700000000, 0.0002872800000000 ] - [ 0.0006218500000000, 0.0002687800000000, 0.0004632700000000 ] - [ 0.0016258500000000, -0.0001576400000000, 0.0006937900000000 ] - [ 0.0004312200000000, 0.0003979500000000, 0.0005114700000000 ] - [ -0.0000198100000000, -0.0000955200000000, 0.0005643200000000 ] - [ 0.0008081200000000, -0.0016345100000000, 0.0004100600000000 ] - [ 0.0004859300000000, -0.0004397700000000, -0.0002872800000000 ] - [ 0.0006218500000000, -0.0002687800000000, -0.0004632700000000 ] - [ 0.0016258500000000, 0.0001576400000000, -0.0006937900000000 ] - [ 0.0004312200000000, -0.0003979500000000, -0.0005114700000000 ] - [ -0.0000198100000000, 0.0000955200000000, -0.0005643200000000 ] - [ 0.0082922700000000, 0.0032049700000000, 0.0049968900000000 ] - [ -0.0000120600000000, -0.0001595000000000, -0.0004481900000000 ] - [ -0.0012162800000000, 0.0002840900000000, 0.0003591300000000 ] - [ -0.0001405100000000, 0.0006544700000000, 0.0008293800000000 ] - [ -0.0010237500000000, 0.0000477000000000, 0.0011116200000000 ] - [ -0.0011262700000000, 0.0003155100000000, 0.0006534900000000 ] - [ 0.0082922700000000, -0.0032049700000000, -0.0049968900000000 ] - [ -0.0000120600000000, 0.0001595000000000, 0.0004481900000000 ] - [ -0.0012162800000000, -0.0002840900000000, -0.0003591300000000 ] - [ -0.0001405100000000, -0.0006544700000000, -0.0008293800000000 ] - [ -0.0010237500000000, -0.0000477000000000, -0.0011116200000000 ] - [ -0.0011262700000000, -0.0003155100000000, -0.0006534900000000 ] - [ 0.0012206200000000, -0.0009432800000000, 0.0000625500000000 ] - [ 0.0003051000000000, -0.0006230800000000, 0.0003978400000000 ] - [ 0.0003732100000000, -0.0002318000000000, 0.0002913700000000 ] - [ 0.0009032200000000, -0.0001139500000000, 0.0006611900000000 ] - [ 0.0004860800000000, -0.0003175200000000, 0.0003883500000000 ] - [ 0.0005635800000000, -0.0000994100000000, 0.0006497300000000 ] - [ 0.0012206200000000, 0.0009432800000000, -0.0000625500000000 ] - [ 0.0003051000000000, 0.0006230800000000, -0.0003978400000000 ] - [ 0.0003732100000000, 0.0002318000000000, -0.0002913700000000 ] - [ 0.0009032200000000, 0.0001139500000000, -0.0006611900000000 ] - [ 0.0004860800000000, 0.0003175200000000, -0.0003883500000000 ] - [ 0.0005635800000000, 0.0000994100000000, -0.0006497300000000 ] - [ -0.0031806300000000, -0.0015389500000000, 0.0015641600000000 ] - [ 0.0014169300000000, -0.0002481800000000, 0.0007775100000000 ] - [ 0.0002931300000000, 0.0005979600000000, -0.0002362400000000 ] - [ -0.0034390700000000, 0.0002875200000000, 0.0006683100000000 ] - [ 0.0006767900000000, 0.0000340200000000, -0.0005105700000000 ] - [ 0.0027258400000000, 0.0002851800000000, 0.0015294900000000 ] - [ -0.0031806300000000, 0.0015389500000000, -0.0015641600000000 ] - [ 0.0014169300000000, 0.0002481800000000, -0.0007775100000000 ] - [ 0.0002931300000000, -0.0005979600000000, 0.0002362400000000 ] - [ -0.0034390700000000, -0.0002875200000000, -0.0006683100000000 ] - [ 0.0006767900000000, -0.0000340200000000, 0.0005105700000000 ] - [ 0.0027258400000000, -0.0002851800000000, -0.0015294900000000 ] - [ -0.0002136700000000, 0.0016797000000000, -0.0016746000000000 ] - [ -0.0003432600000000, -0.0016231700000000, -0.0007407100000000 ] - [ 0.0008803600000000, -0.0005366000000000, -0.0002205600000000 ] - [ -0.0002424900000000, -0.0001998600000000, 0.0004948400000000 ] - [ 0.0000594800000000, -0.0006913300000000, 0.0004042000000000 ] - [ 0.0005911400000000, -0.0005432700000000, 0.0001567100000000 ] - [ -0.0002136700000000, -0.0016797000000000, 0.0016746000000000 ] - [ -0.0003432600000000, 0.0016231700000000, 0.0007407100000000 ] - [ 0.0008803600000000, 0.0005366000000000, 0.0002205600000000 ] - [ -0.0002424900000000, 0.0001998600000000, -0.0004948400000000 ] - [ 0.0000594800000000, 0.0006913300000000, -0.0004042000000000 ] - [ 0.0005911400000000, 0.0005432700000000, -0.0001567100000000 ] - [ -0.0011753600000000, -0.0014255400000000, -0.0000924500000000 ] - [ -0.0009381900000000, -0.0010557500000000, 0.0001107300000000 ] - [ -0.0008832300000000, -0.0009871500000000, -0.0000299000000000 ] - [ -0.0008159300000000, -0.0009469700000000, 0.0000663500000000 ] - [ -0.0009017200000000, -0.0010141800000000, -0.0000879500000000 ] - [ -0.0007706800000000, -0.0008701800000000, 0.0001000300000000 ] - [ -0.0011753600000000, 0.0014255400000000, 0.0000924500000000 ] - [ -0.0009381900000000, 0.0010557500000000, -0.0001107300000000 ] - [ -0.0008832300000000, 0.0009871500000000, 0.0000299000000000 ] - [ -0.0008159300000000, 0.0009469700000000, -0.0000663500000000 ] - [ -0.0009017200000000, 0.0010141800000000, 0.0000879500000000 ] - [ -0.0007706800000000, 0.0008701800000000, -0.0001000300000000 ] - [ -0.0628030900000000, -0.0327568300000000, -0.0310205800000000 ] - [ 0.0014593100000000, 0.0013708900000000, -0.0015411600000000 ] - [ 0.0011736700000000, 0.0013187700000000, -0.0000839700000000 ] - [ 0.0008370100000000, 0.0005086000000000, 0.0000221200000000 ] - [ 0.0007236500000000, 0.0009006300000000, 0.0004890600000000 ] - [ 0.0009980800000000, 0.0012700300000000, 0.0000241900000000 ] - [ -0.0628030900000000, 0.0327568300000000, 0.0310205800000000 ] - [ 0.0014593100000000, -0.0013708900000000, 0.0015411600000000 ] - [ 0.0011736700000000, -0.0013187700000000, 0.0000839700000000 ] - [ 0.0008370100000000, -0.0005086000000000, -0.0000221200000000 ] - [ 0.0007236500000000, -0.0009006300000000, -0.0004890600000000 ] - [ 0.0009980800000000, -0.0012700300000000, -0.0000241900000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0006558300000000, -0.1205610000000000, -0.0766913800000000 ] - [ -0.0001421200000000, -0.0005314100000000, -0.0002711900000000 ] - [ -0.0001417500000000, -0.0005311000000000, -0.0002923600000000 ] - [ -0.0001435400000000, -0.0007254400000000, -0.0002247000000000 ] - [ -0.0001425900000000, -0.0006785700000000, -0.0006379400000000 ] - [ -0.0001425300000000, -0.0006783400000000, 0.0002572100000000 ] - [ -0.0000742700000000, 0.0007515600000000, -0.0000626200000000 ] - [ 0.0001729200000000, 0.0004006400000000, 0.0000022800000000 ] - [ 0.0001356300000000, 0.0003057800000000, -0.0001623400000000 ] - [ 0.0003599700000000, 0.0007503700000000, -0.0000608300000000 ] - [ 0.0001151500000000, 0.0003997600000000, 0.0000027000000000 ] - [ 0.0001531700000000, 0.0003056100000000, -0.0001617300000000 ] - [ 0.0001416400000000, 0.0012563000000000, 0.0003457900000000 ] - [ 0.0001441900000000, 0.0004031300000000, 0.0000091200000000 ] - [ 0.0001439500000000, 0.0002720400000000, 0.0000818300000000 ] - [ 0.0001437300000000, 0.0004894600000000, 0.0001212300000000 ] - [ 0.0001438300000000, 0.0003369200000000, -0.0000358100000000 ] - [ 0.0001446800000000, 0.0004081600000000, 0.0004094900000000 ] - [ -0.0024915000000000, -0.0039828900000000, -0.0014155300000000 ] - [ -0.0003061600000000, -0.0006583400000000, 0.0005361600000000 ] - [ 0.0001751800000000, -0.0006601400000000, 0.0000354400000000 ] - [ 0.0022421600000000, -0.0039860700000000, -0.0014432600000000 ] - [ 0.0000202300000000, -0.0006608900000000, 0.0005392500000000 ] - [ -0.0004593900000000, -0.0006586700000000, 0.0000352300000000 ] - [ 0.0038809400000000, 0.0026199500000000, 0.0041416200000000 ] - [ -0.0044780600000000, 0.0008803400000000, 0.0020898600000000 ] - [ -0.0007079100000000, -0.0003991100000000, 0.0005795200000000 ] - [ -0.0013714100000000, -0.0007752100000000, 0.0019932000000000 ] - [ -0.0011048200000000, -0.0006036200000000, 0.0008836300000000 ] - [ -0.0001142900000000, -0.0004402900000000, 0.0011495200000000 ] - [ -0.0053113900000000, 0.0032642500000000, 0.0032793100000000 ] - [ 0.0031929200000000, 0.0014606100000000, 0.0011924000000000 ] - [ -0.0006182400000000, 0.0001673000000000, -0.0003307000000000 ] - [ 0.0000483000000000, -0.0002194500000000, 0.0010849200000000 ] - [ -0.0002296800000000, -0.0000356300000000, -0.0000345800000000 ] - [ -0.0012111200000000, 0.0001267000000000, 0.0002370200000000 ] - [ 0.0011833700000000, 0.0047542700000000, -0.0021025000000000 ] - [ 0.0005836000000000, 0.0005407200000000, 0.0005786100000000 ] - [ 0.0009364600000000, 0.0005252800000000, 0.0006005600000000 ] - [ 0.0003894000000000, 0.0009722200000000, 0.0009050600000000 ] - [ 0.0006274400000000, 0.0004698200000000, 0.0006882100000000 ] - [ 0.0016114100000000, 0.0011416700000000, 0.0007886600000000 ] - [ 0.0001369400000000, 0.0042318400000000, -0.0030387600000000 ] - [ 0.0007493100000000, -0.0000258500000000, -0.0003348500000000 ] - [ 0.0003922100000000, -0.0000426800000000, -0.0003120400000000 ] - [ 0.0009339100000000, 0.0003965700000000, -0.0000059700000000 ] - [ 0.0007039400000000, -0.0000985200000000, -0.0002246800000000 ] - [ -0.0002776500000000, 0.0005697300000000, -0.0001221000000000 ] - [ -0.0056774900000000, -0.0019622900000000, 0.0081286600000000 ] - [ -0.0002929600000000, 0.0001453400000000, 0.0003743300000000 ] - [ -0.0008739800000000, 0.0001155100000000, 0.0001006100000000 ] - [ -0.0020475800000000, -0.0000735200000000, -0.0010924600000000 ] - [ 0.0016287600000000, -0.0002970900000000, -0.0016143300000000 ] - [ -0.0006076500000000, 0.0001218900000000, 0.0001978700000000 ] - [ 0.0042174300000000, -0.0025330700000000, 0.0070611000000000 ] - [ -0.0010423600000000, -0.0004222600000000, -0.0005416000000000 ] - [ -0.0004522300000000, -0.0004510300000000, -0.0008120300000000 ] - [ 0.0006982000000000, -0.0006366800000000, -0.0019916800000000 ] - [ -0.0029315300000000, -0.0008573700000000, -0.0025080900000000 ] - [ -0.0007179800000000, -0.0004447700000000, -0.0007136100000000 ] - [ 0.0006019400000000, 0.0016293300000000, 0.0012074700000000 ] - [ 0.0008328300000000, 0.0000716200000000, 0.0002722700000000 ] - [ 0.0000960400000000, 0.0000556600000000, 0.0000193800000000 ] - [ 0.0005164000000000, 0.0000520000000000, 0.0000848600000000 ] - [ 0.0006980700000000, -0.0001106600000000, 0.0002563000000000 ] - [ 0.0004174900000000, 0.0001838500000000, 0.0004915800000000 ] - [ 0.0007239400000000, 0.0021828300000000, 0.0002877100000000 ] - [ 0.0004993300000000, 0.0006382900000000, -0.0006414600000000 ] - [ 0.0012329100000000, 0.0006234000000000, -0.0008937200000000 ] - [ 0.0008107100000000, 0.0006242800000000, -0.0008237900000000 ] - [ 0.0006341900000000, 0.0004580200000000, -0.0006560700000000 ] - [ 0.0009125100000000, 0.0007535400000000, -0.0004193000000000 ] - [ -0.0004039500000000, 0.0062408300000000, -0.0014630000000000 ] - [ 0.0008647300000000, 0.0008223000000000, 0.0004852000000000 ] - [ -0.0016255600000000, 0.0008206000000000, 0.0007004700000000 ] - [ 0.0024675200000000, 0.0006687600000000, -0.0017682300000000 ] - [ -0.0001162900000000, 0.0004962100000000, -0.0002488600000000 ] - [ -0.0033483500000000, 0.0008206500000000, -0.0022699000000000 ] - [ 0.0002413300000000, 0.0058882400000000, -0.0018412300000000 ] - [ -0.0011270900000000, -0.0000583200000000, 0.0004835700000000 ] - [ 0.0013734400000000, -0.0000550500000000, 0.0006985200000000 ] - [ -0.0026961700000000, -0.0002058700000000, -0.0017570500000000 ] - [ -0.0001399300000000, -0.0003879900000000, -0.0002471000000000 ] - [ 0.0030774900000000, -0.0000608500000000, -0.0022623800000000 ] - [ -0.0000716800000000, -0.0038364200000000, 0.0009625600000000 ] - [ 0.0008032500000000, -0.0015621400000000, -0.0007545300000000 ] - [ -0.0001271400000000, -0.0007777000000000, 0.0000692600000000 ] - [ -0.0004983700000000, -0.0010348200000000, 0.0004985200000000 ] - [ 0.0010196400000000, -0.0009011600000000, 0.0008255900000000 ] - [ 0.0000547600000000, -0.0006957000000000, -0.0000601700000000 ] - [ 0.0003239200000000, -0.0029301100000000, 0.0009454600000000 ] - [ -0.0005516400000000, -0.0006831100000000, -0.0007622700000000 ] - [ 0.0003717500000000, 0.0001040300000000, 0.0000671900000000 ] - [ 0.0007569800000000, -0.0001469000000000, 0.0005082300000000 ] - [ -0.0007717100000000, -0.0000258400000000, 0.0008341900000000 ] - [ 0.0001910100000000, 0.0001861600000000, -0.0000582300000000 ] - [ -0.0020280600000000, -0.0022833500000000, -0.0003996400000000 ] - [ -0.0010829800000000, -0.0012747700000000, 0.0000172000000000 ] - [ -0.0011768500000000, -0.0013747200000000, 0.0001172300000000 ] - [ -0.0014151500000000, -0.0015889400000000, -0.0001114700000000 ] - [ -0.0010797800000000, -0.0012302600000000, 0.0000196000000000 ] - [ -0.0012599300000000, -0.0015074500000000, -0.0002893200000000 ] - [ 0.0002440600000000, -0.0002163200000000, -0.0004031700000000 ] - [ -0.0007059400000000, 0.0007959900000000, 0.0000173800000000 ] - [ -0.0006121500000000, 0.0006959900000000, 0.0001174100000000 ] - [ -0.0003763300000000, 0.0004837900000000, -0.0001111300000000 ] - [ -0.0007095400000000, 0.0008412700000000, 0.0000193000000000 ] - [ -0.0005303700000000, 0.0005645100000000, -0.0002887700000000 ] - [ 0.0311353100000000, 0.0533217600000000, 0.0334669800000000 ] - [ 0.0016058400000000, 0.0022478800000000, -0.0006874100000000 ] - [ 0.0009802800000000, 0.0012478800000000, 0.0002440000000000 ] - [ 0.0016859700000000, 0.0019198500000000, -0.0000876000000000 ] - [ 0.0013935600000000, 0.0018831600000000, 0.0003602400000000 ] - [ 0.0011486200000000, 0.0013984800000000, -0.0002781000000000 ] - [ -0.0300817700000000, 0.0518989800000000, 0.0347541900000000 ] - [ 0.0001885000000000, 0.0001837600000000, -0.0006891100000000 ] - [ 0.0008064600000000, -0.0008189200000000, 0.0002433500000000 ] - [ 0.0000929500000000, -0.0001362500000000, -0.0000811300000000 ] - [ 0.0003994100000000, -0.0001832800000000, 0.0003668500000000 ] - [ 0.0006389700000000, -0.0006694600000000, -0.0002786400000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0016187500000000, -0.0767136600000000, -0.1607677500000000 ] - [ -0.0001433100000000, -0.0002933700000000, -0.0005142800000000 ] - [ -0.0001423400000000, -0.0002715500000000, -0.0005139700000000 ] - [ -0.0001450100000000, -0.0002245800000000, 0.0008035000000000 ] - [ -0.0001447300000000, 0.0002567600000000, 0.0005286600000000 ] - [ -0.0001456700000000, -0.0006385300000000, 0.0005283300000000 ] - [ 0.0001204600000000, 0.0000610200000000, 0.0000896100000000 ] - [ 0.0000249700000000, -0.0000025700000000, -0.0000591400000000 ] - [ 0.0001360100000000, 0.0001616300000000, -0.0000351500000000 ] - [ 0.0001697500000000, 0.0000611100000000, 0.0000889800000000 ] - [ 0.0002646900000000, -0.0000026400000000, -0.0000597300000000 ] - [ 0.0001533100000000, 0.0001620300000000, -0.0000360400000000 ] - [ 0.0001456000000000, 0.0003453100000000, -0.0009781500000000 ] - [ 0.0001451200000000, 0.0000095500000000, -0.0001018400000000 ] - [ 0.0001448600000000, 0.0000819800000000, -0.0001308200000000 ] - [ 0.0001452600000000, 0.0001212000000000, 0.0004261000000000 ] - [ 0.0001447300000000, -0.0000354000000000, 0.0002104900000000 ] - [ 0.0001438300000000, 0.0004097600000000, 0.0005983200000000 ] - [ 0.0008690500000000, 0.0014198200000000, 0.0052666600000000 ] - [ -0.0001293100000000, -0.0000366900000000, 0.0000407300000000 ] - [ 0.0004703600000000, -0.0005366300000000, 0.0000403000000000 ] - [ -0.0012083300000000, 0.0014395700000000, 0.0054314600000000 ] - [ -0.0001605200000000, -0.0000350400000000, 0.0000384400000000 ] - [ -0.0007616900000000, -0.0005392600000000, 0.0000387800000000 ] - [ -0.0025528800000000, -0.0029315500000000, -0.0055933800000000 ] - [ 0.0000517200000000, 0.0004295200000000, -0.0015658600000000 ] - [ -0.0006088400000000, -0.0002494400000000, 0.0001695300000000 ] - [ -0.0015958400000000, -0.0010113100000000, 0.0028367100000000 ] - [ -0.0011186600000000, -0.0003439200000000, 0.0011431800000000 ] - [ -0.0000758900000000, -0.0004355000000000, 0.0012813000000000 ] - [ 0.0012533200000000, -0.0024298300000000, -0.0065991600000000 ] - [ -0.0013911200000000, 0.0009766600000000, -0.0024814200000000 ] - [ -0.0007210000000000, 0.0003167600000000, -0.0007435500000000 ] - [ 0.0002694000000000, -0.0004470500000000, 0.0019330600000000 ] - [ -0.0002085600000000, 0.0002214700000000, 0.0002331100000000 ] - [ -0.0012576100000000, 0.0001304000000000, 0.0003724000000000 ] - [ 0.0003653100000000, -0.0026590700000000, 0.0023958100000000 ] - [ 0.0007977900000000, 0.0001933700000000, 0.0004325700000000 ] - [ 0.0005196500000000, 0.0002514900000000, 0.0004407900000000 ] - [ -0.0000415600000000, 0.0012439500000000, 0.0004507300000000 ] - [ 0.0007509500000000, 0.0004316700000000, 0.0005379800000000 ] - [ 0.0020823300000000, 0.0014778300000000, 0.0006906500000000 ] - [ 0.0009617000000000, -0.0032293500000000, 0.0014810900000000 ] - [ 0.0005302100000000, -0.0003735300000000, -0.0004784300000000 ] - [ 0.0008092800000000, -0.0003151100000000, -0.0004702400000000 ] - [ 0.0013759200000000, 0.0006800700000000, -0.0004621600000000 ] - [ 0.0005773100000000, -0.0001348800000000, -0.0003743600000000 ] - [ -0.0007609500000000, 0.0009173200000000, -0.0002231700000000 ] - [ -0.0065616700000000, 0.0065470900000000, 0.0024119300000000 ] - [ -0.0001289100000000, 0.0003880300000000, 0.0002778200000000 ] - [ -0.0009431000000000, 0.0001354000000000, 0.0001105200000000 ] - [ 0.0004601200000000, 0.0000556900000000, 0.0012670900000000 ] - [ -0.0023353100000000, 0.0002382800000000, 0.0016803300000000 ] - [ -0.0007399000000000, 0.0002463300000000, 0.0004459800000000 ] - [ 0.0050262000000000, 0.0057310900000000, 0.0013596800000000 ] - [ -0.0011988900000000, -0.0001773600000000, -0.0006326600000000 ] - [ -0.0003890200000000, -0.0004293900000000, -0.0007983000000000 ] - [ -0.0017885200000000, -0.0005063600000000, 0.0003603700000000 ] - [ 0.0010032600000000, -0.0003263900000000, 0.0007678600000000 ] - [ -0.0005902700000000, -0.0003194700000000, -0.0004672000000000 ] - [ 0.0009175700000000, -0.0014474600000000, -0.0012412300000000 ] - [ 0.0005795200000000, -0.0002226200000000, 0.0002405300000000 ] - [ 0.0003297700000000, -0.0002880400000000, -0.0000221500000000 ] - [ 0.0007923300000000, 0.0000181000000000, 0.0011145400000000 ] - [ 0.0005708200000000, -0.0002244100000000, 0.0005955500000000 ] - [ 0.0007287100000000, 0.0001402800000000, 0.0009460500000000 ] - [ 0.0004127400000000, -0.0008848600000000, -0.0021634900000000 ] - [ 0.0007479600000000, 0.0003452200000000, -0.0006708000000000 ] - [ 0.0010001100000000, 0.0002808800000000, -0.0009336500000000 ] - [ 0.0005374200000000, 0.0005837600000000, 0.0002014200000000 ] - [ 0.0007572500000000, 0.0003422900000000, -0.0003160000000000 ] - [ 0.0005996300000000, 0.0007038400000000, 0.0000309000000000 ] - [ -0.0007705200000000, -0.0012040700000000, 0.0045006100000000 ] - [ -0.0006168800000000, 0.0005497100000000, 0.0005344100000000 ] - [ 0.0003044000000000, 0.0008885400000000, 0.0007529000000000 ] - [ 0.0033557500000000, 0.0000304500000000, -0.0032068100000000 ] - [ -0.0001640600000000, 0.0003994400000000, -0.0004261800000000 ] - [ -0.0044776500000000, 0.0009233500000000, -0.0037848400000000 ] - [ 0.0005599800000000, -0.0018079000000000, 0.0043596500000000 ] - [ 0.0003706100000000, -0.0003263900000000, 0.0005319300000000 ] - [ -0.0005609700000000, 0.0000137300000000, 0.0007451200000000 ] - [ -0.0036236000000000, -0.0008436000000000, -0.0032082600000000 ] - [ -0.0000842600000000, -0.0004788100000000, -0.0004242400000000 ] - [ 0.0042513600000000, 0.0000490200000000, -0.0038040000000000 ] - [ 0.0003559900000000, -0.0040016200000000, 0.0035959800000000 ] - [ 0.0000898500000000, -0.0007189000000000, 0.0007314300000000 ] - [ -0.0002937600000000, -0.0006651000000000, 0.0003769700000000 ] - [ 0.0007440000000000, -0.0002984800000000, -0.0009647100000000 ] - [ -0.0003465900000000, -0.0002286800000000, -0.0008625300000000 ] - [ 0.0000288400000000, -0.0006073500000000, -0.0002940400000000 ] - [ -0.0001055300000000, -0.0031365100000000, 0.0036216700000000 ] - [ 0.0001608800000000, 0.0001651700000000, 0.0007342500000000 ] - [ 0.0005475800000000, 0.0002151000000000, 0.0003794100000000 ] - [ -0.0004956000000000, 0.0005826700000000, -0.0009703900000000 ] - [ 0.0005997000000000, 0.0006498100000000, -0.0008661700000000 ] - [ 0.0002236800000000, 0.0002729100000000, -0.0002963100000000 ] - [ -0.0004286700000000, -0.0004255400000000, 0.0006883500000000 ] - [ -0.0009174500000000, -0.0010993800000000, 0.0001709700000000 ] - [ -0.0009740300000000, -0.0011982200000000, 0.0002127400000000 ] - [ -0.0010976700000000, -0.0012244600000000, -0.0005572400000000 ] - [ -0.0009333600000000, -0.0010699900000000, -0.0001534200000000 ] - [ -0.0012651300000000, -0.0014096000000000, -0.0006176100000000 ] - [ -0.0013599500000000, 0.0016429800000000, 0.0006895800000000 ] - [ -0.0008710600000000, 0.0009711800000000, 0.0001707400000000 ] - [ -0.0008148400000000, 0.0008722400000000, 0.0002118400000000 ] - [ -0.0006914800000000, 0.0008451700000000, -0.0005574500000000 ] - [ -0.0008548700000000, 0.0010002400000000, -0.0001528300000000 ] - [ -0.0005221700000000, 0.0006596100000000, -0.0006196000000000 ] - [ 0.0341495500000000, 0.0392840300000000, 0.0746233100000000 ] - [ 0.0011902500000000, 0.0011113800000000, 0.0005661900000000 ] - [ 0.0008667600000000, 0.0010720700000000, 0.0005111300000000 ] - [ 0.0014141700000000, 0.0021552000000000, -0.0016875000000000 ] - [ 0.0006068800000000, 0.0008464100000000, -0.0007579400000000 ] - [ 0.0011516700000000, 0.0013801700000000, -0.0005384500000000 ] - [ -0.0339450900000000, 0.0391162600000000, 0.0770367800000000 ] - [ 0.0006058900000000, -0.0009632600000000, 0.0005786600000000 ] - [ 0.0009223500000000, -0.0009973600000000, 0.0005155400000000 ] - [ 0.0003811700000000, 0.0000844800000000, -0.0016948600000000 ] - [ 0.0011808700000000, -0.0012240700000000, -0.0007603400000000 ] - [ 0.0006373500000000, -0.0006917300000000, -0.0005401900000000 ]- atom: 25 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0010113400000000, 0.0046332500000000, -0.0019136200000000 ] - [ 0.0003746700000000, -0.0000431700000000, 0.0000556900000000 ] - [ 0.0022406900000000, -0.0038146300000000, 0.0007210700000000 ] - [ -0.0004026600000000, -0.0007099300000000, -0.0009303900000000 ] - [ 0.0002762300000000, 0.0005530200000000, 0.0005965900000000 ] - [ -0.0006838300000000, -0.0004374800000000, -0.0004531500000000 ] - [ -0.0000024300000000, 0.0005414400000000, 0.0003113600000000 ] - [ 0.0003244800000000, -0.0000830300000000, -0.0001329700000000 ] - [ 0.0001894100000000, 0.0002712000000000, 0.0001446100000000 ] - [ -0.0008186500000000, -0.0002730200000000, 0.0007106800000000 ] - [ 0.0003807600000000, -0.0000399400000000, -0.0000863300000000 ] - [ 0.0008304800000000, 0.0009406900000000, -0.0014163000000000 ] - [ -0.0004132500000000, 0.0000656400000000, -0.0002622500000000 ] - [ 0.0005070700000000, -0.0001669600000000, 0.0000823900000000 ] - [ 0.0004370800000000, 0.0005664400000000, 0.0003328700000000 ] - [ -0.0000917100000000, 0.0001486000000000, -0.0001252100000000 ] - [ 0.0003249300000000, -0.0000335500000000, 0.0000929300000000 ] - [ 0.0002487500000000, 0.0002472400000000, -0.0000628000000000 ] - [ -0.0090726200000000, 0.0049794000000000, -0.0058406500000000 ] - [ 0.0004072300000000, 0.0002132000000000, -0.0002794600000000 ] - [ -0.0007963700000000, -0.0003744700000000, 0.0005316100000000 ] - [ -0.0006742700000000, 0.0013809700000000, 0.0011280600000000 ] - [ 0.0003165000000000, -0.0000529600000000, -0.0000763700000000 ] - [ 0.0002096500000000, -0.0022688300000000, -0.0016612500000000 ] - [ -0.0896027500000000, -0.0398301800000000, 0.0514867400000000 ] - [ 0.0031527200000000, -0.0002241700000000, -0.0013142000000000 ] - [ 0.0031219000000000, -0.0005731700000000, 0.0025255700000000 ] - [ -0.0014120400000000, -0.0007240800000000, 0.0005598400000000 ] - [ -0.0003192900000000, -0.0004327100000000, 0.0006178700000000 ] - [ -0.0003125400000000, -0.0001197300000000, -0.0002551200000000 ] - [ -0.0016195100000000, 0.0007018400000000, -0.0004252600000000 ] - [ -0.0001235100000000, 0.0004934300000000, -0.0002603100000000 ] - [ -0.0001222700000000, -0.0002585600000000, 0.0001554100000000 ] - [ -0.0033580800000000, 0.0022334000000000, -0.0029210300000000 ] - [ -0.0003422600000000, 0.0004464300000000, -0.0006345400000000 ] - [ -0.0003401500000000, 0.0000612400000000, -0.0001509300000000 ] - [ -0.0000245700000000, -0.0020004600000000, 0.0021838500000000 ] - [ 0.0017309100000000, 0.0002615600000000, 0.0006099500000000 ] - [ 0.0001351200000000, 0.0037835000000000, -0.0021741900000000 ] - [ -0.0000317900000000, -0.0001549400000000, 0.0002516200000000 ] - [ 0.0017305900000000, 0.0003293000000000, 0.0006610600000000 ] - [ 0.0001520200000000, 0.0004731400000000, 0.0012332100000000 ] - [ 0.0007164000000000, 0.0001287700000000, -0.0006383700000000 ] - [ 0.0010701800000000, -0.0002641500000000, -0.0005186600000000 ] - [ -0.0000202300000000, 0.0000114800000000, 0.0001525200000000 ] - [ 0.0006969200000000, -0.0001603300000000, -0.0005720000000000 ] - [ 0.0011879500000000, -0.0002334300000000, -0.0005480100000000 ] - [ 0.0000777700000000, -0.0000508900000000, -0.0003340400000000 ] - [ -0.0014632900000000, 0.0008032200000000, 0.0009154300000000 ] - [ -0.0003131400000000, 0.0003860700000000, 0.0003881600000000 ] - [ -0.0000429100000000, -0.0005185100000000, -0.0009533600000000 ] - [ -0.0014636900000000, 0.0008056900000000, 0.0008300900000000 ] - [ -0.0000460900000000, 0.0007264900000000, 0.0005941500000000 ] - [ -0.0003123900000000, 0.0000283500000000, 0.0003200800000000 ] - [ -0.0049905000000000, -0.0036397200000000, 0.0004954200000000 ] - [ -0.0000552400000000, -0.0003786200000000, -0.0007199200000000 ] - [ -0.0000469600000000, 0.0002188600000000, 0.0007896300000000 ] - [ -0.0088314900000000, -0.0015256800000000, -0.0035479900000000 ] - [ 0.0053398900000000, 0.0002875100000000, 0.0039996300000000 ] - [ 0.0052949400000000, -0.0005086000000000, -0.0045189500000000 ] - [ 0.0006386800000000, 0.0000787600000000, 0.0006803900000000 ] - [ 0.0011771800000000, -0.0002465100000000, 0.0005903300000000 ] - [ 0.0001298800000000, -0.0001368800000000, 0.0002977800000000 ] - [ 0.0008602300000000, -0.0000789800000000, 0.0006195200000000 ] - [ 0.0010148600000000, -0.0002487700000000, 0.0004357600000000 ] - [ -0.0002386300000000, 0.0002833300000000, -0.0002244300000000 ] - [ 0.0047825200000000, -0.0092907200000000, -0.0006056800000000 ] - [ 0.0018622000000000, 0.0003128400000000, -0.0005826900000000 ] - [ 0.0063868700000000, 0.0095615500000000, -0.0011956700000000 ] - [ 0.0002924500000000, 0.0000380900000000, -0.0005359300000000 ] - [ 0.0014441300000000, 0.0003080100000000, -0.0006406900000000 ] - [ 0.0003074000000000, 0.0002352800000000, -0.0007094800000000 ] - [ 0.0106784900000000, 0.0005354800000000, 0.0013376200000000 ] - [ -0.0048426200000000, 0.0006940800000000, 0.0001699100000000 ] - [ 0.0148313600000000, 0.0004859300000000, -0.0058556100000000 ] - [ -0.0002085800000000, 0.0021829900000000, 0.0013564300000000 ] - [ -0.0022271100000000, 0.0010289700000000, -0.0002552100000000 ] - [ 0.0019266500000000, 0.0004579900000000, -0.0003521300000000 ] - [ -0.0009342700000000, -0.0030685700000000, -0.0010480600000000 ] - [ -0.0017977800000000, -0.0006120400000000, -0.0004079300000000 ] - [ 0.0022322400000000, 0.0004805200000000, -0.0008900000000000 ] - [ -0.0009660700000000, -0.0008876900000000, 0.0005853600000000 ] - [ -0.0016025600000000, -0.0009137200000000, 0.0004605400000000 ] - [ 0.0023739000000000, 0.0002428400000000, 0.0010324600000000 ] - [ 0.0097195800000000, -0.0022852300000000, -0.0018400100000000 ] - [ -0.0021547900000000, 0.0004735600000000, 0.0016787900000000 ] - [ -0.0025545900000000, -0.0017511500000000, -0.0018120300000000 ] - [ 0.0029170200000000, -0.0009212000000000, 0.0007827700000000 ] - [ -0.0009735700000000, 0.0006024600000000, -0.0009538300000000 ] - [ -0.0014984300000000, -0.0010861200000000, 0.0014658200000000 ] - [ 0.0013412900000000, 0.0002177500000000, 0.0000929800000000 ] - [ -0.0005043800000000, 0.0002009300000000, -0.0001105100000000 ] - [ -0.0005183300000000, 0.0001985700000000, -0.0001386300000000 ] - [ 0.0013122600000000, -0.0008318200000000, -0.0003243700000000 ] - [ -0.0004896300000000, -0.0001461500000000, 0.0001139900000000 ] - [ -0.0003929600000000, 0.0003239700000000, 0.0000208200000000 ] - [ 0.0011808500000000, 0.0004262700000000, -0.0011908500000000 ] - [ -0.0011684800000000, -0.0013547200000000, -0.0000780400000000 ] - [ -0.0024768700000000, -0.0021093800000000, 0.0022229300000000 ] - [ -0.0006908900000000, -0.0008161000000000, -0.0000714800000000 ] - [ -0.0009476400000000, -0.0013228900000000, 0.0000134500000000 ] - [ -0.0011291400000000, -0.0011209600000000, -0.0001041500000000 ] - [ -0.0008102400000000, 0.0008596600000000, 0.0000327000000000 ] - [ -0.0009913400000000, 0.0012112700000000, 0.0000413800000000 ] - [ -0.0004602800000000, 0.0005310800000000, -0.0003753000000000 ] - [ -0.0009835800000000, 0.0010261700000000, -0.0000795300000000 ] - [ -0.0009874600000000, 0.0011992000000000, 0.0000506800000000 ] - [ -0.0002120800000000, 0.0004256700000000, 0.0004638500000000 ] - [ 0.0467943400000000, 0.0390088400000000, -0.0346792800000000 ] - [ 0.0001534200000000, 0.0000699400000000, 0.0004948300000000 ] - [ 0.0009137300000000, 0.0008490600000000, -0.0024330400000000 ] - [ 0.0019988300000000, 0.0029015100000000, 0.0002244600000000 ] - [ 0.0008931600000000, -0.0004418000000000, -0.0007670200000000 ] - [ 0.0014038200000000, 0.0013834800000000, 0.0019069700000000 ] - [ 0.0016568600000000, -0.0020233300000000, -0.0006996800000000 ] - [ 0.0008053800000000, -0.0008989300000000, -0.0000542100000000 ] - [ -0.0001935600000000, 0.0001882700000000, 0.0013489800000000 ] - [ 0.0050737300000000, -0.0016833000000000, 0.0008515500000000 ] - [ 0.0010833500000000, -0.0008686800000000, 0.0000853900000000 ] - [ 0.0004331100000000, -0.0007041700000000, -0.0001934100000000 ]- atom: 25 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0012828300000000, -0.0045574400000000, 0.0018928400000000 ] - [ -0.0006673200000000, 0.0000456700000000, -0.0000567800000000 ] - [ -0.0025470200000000, 0.0038566000000000, -0.0007205000000000 ] - [ 0.0001148000000000, 0.0007098000000000, 0.0009354800000000 ] - [ -0.0005650700000000, -0.0005448900000000, -0.0005861300000000 ] - [ 0.0003991700000000, 0.0004383700000000, 0.0004576200000000 ] - [ 0.0002808700000000, -0.0005040400000000, -0.0002856200000000 ] - [ -0.0000376000000000, 0.0000832100000000, 0.0001334800000000 ] - [ 0.0001003300000000, -0.0002725500000000, -0.0001457500000000 ] - [ 0.0011040800000000, 0.0002710100000000, -0.0007074300000000 ] - [ -0.0000919600000000, 0.0000372900000000, 0.0000868800000000 ] - [ -0.0005462400000000, -0.0009473800000000, 0.0014267400000000 ] - [ 0.0006985800000000, -0.0000553200000000, 0.0002436800000000 ] - [ -0.0002188300000000, 0.0001662000000000, -0.0000855000000000 ] - [ -0.0001499600000000, -0.0005705800000000, -0.0003376200000000 ] - [ 0.0003834300000000, -0.0001469300000000, 0.0001298300000000 ] - [ -0.0000369900000000, 0.0000313900000000, -0.0000927000000000 ] - [ 0.0000429500000000, -0.0002467000000000, 0.0000672000000000 ] - [ 0.0087380300000000, -0.0049146200000000, 0.0057480400000000 ] - [ -0.0006975100000000, -0.0002097200000000, 0.0002757000000000 ] - [ 0.0005146400000000, 0.0003754500000000, -0.0005382000000000 ] - [ 0.0003795200000000, -0.0013650400000000, -0.0011206400000000 ] - [ -0.0006071900000000, 0.0000561700000000, 0.0000749700000000 ] - [ -0.0005023100000000, 0.0022911600000000, 0.0016768700000000 ] - [ 0.0885375800000000, 0.0386670700000000, -0.0511983700000000 ] - [ -0.0044586000000000, -0.0003461300000000, 0.0022065900000000 ] - [ -0.0044902300000000, 0.0000040900000000, -0.0016431200000000 ] - [ 0.0000846600000000, 0.0001568700000000, 0.0003627400000000 ] - [ -0.0010205200000000, -0.0001370700000000, 0.0003032400000000 ] - [ -0.0010152000000000, -0.0004505900000000, 0.0011746300000000 ] - [ 0.0002946100000000, -0.0001324500000000, -0.0004870000000000 ] - [ -0.0012131100000000, 0.0000747300000000, -0.0006565500000000 ] - [ -0.0012105300000000, 0.0008311300000000, -0.0010734400000000 ] - [ 0.0020344000000000, -0.0016713300000000, 0.0020192800000000 ] - [ -0.0009922700000000, 0.0001222000000000, -0.0002787100000000 ] - [ -0.0009898800000000, 0.0005095600000000, -0.0007639700000000 ] - [ 0.0013488800000000, 0.0025377700000000, -0.0012631000000000 ] - [ -0.0004032800000000, 0.0003008100000000, 0.0003020100000000 ] - [ 0.0012004600000000, -0.0032558400000000, 0.0031126400000000 ] - [ 0.0013407700000000, 0.0007277500000000, 0.0006739900000000 ] - [ -0.0004042900000000, 0.0002374900000000, 0.0002520100000000 ] - [ 0.0012179200000000, 0.0000947500000000, -0.0003018200000000 ] - [ 0.0006103500000000, -0.0006959800000000, -0.0002726100000000 ] - [ 0.0002588700000000, -0.0003036400000000, -0.0003954000000000 ] - [ 0.0013565400000000, -0.0005788800000000, -0.0010699200000000 ] - [ 0.0006305000000000, -0.0004074500000000, -0.0003397200000000 ] - [ 0.0001386300000000, -0.0003324200000000, -0.0003643100000000 ] - [ 0.0012554000000000, -0.0005168300000000, -0.0005781800000000 ] - [ 0.0001414600000000, -0.0002428400000000, -0.0000102300000000 ] - [ -0.0010204700000000, 0.0001817600000000, 0.0005250500000000 ] - [ -0.0012903000000000, 0.0010929000000000, 0.0018767400000000 ] - [ 0.0001406100000000, -0.0002399200000000, 0.0000818500000000 ] - [ -0.0012940500000000, -0.0001608800000000, 0.0003228000000000 ] - [ -0.0010185100000000, 0.0005420900000000, 0.0005940600000000 ] - [ 0.0036712700000000, 0.0030192700000000, -0.0013614800000000 ] - [ -0.0012893900000000, -0.0001886300000000, -0.0001974400000000 ] - [ -0.0012818800000000, -0.0007927000000000, -0.0017129200000000 ] - [ 0.0075308200000000, 0.0009772900000000, 0.0026147100000000 ] - [ -0.0066161600000000, -0.0008510300000000, -0.0048759600000000 ] - [ -0.0066622900000000, -0.0000552900000000, 0.0036375100000000 ] - [ 0.0006866000000000, -0.0006456400000000, 0.0002247200000000 ] - [ 0.0001504800000000, -0.0003205500000000, 0.0003213100000000 ] - [ 0.0012042800000000, -0.0004301100000000, 0.0006148000000000 ] - [ 0.0004678000000000, -0.0004901100000000, 0.0002950100000000 ] - [ 0.0003138100000000, -0.0003177400000000, 0.0004779100000000 ] - [ 0.0015753400000000, -0.0008529100000000, 0.0011415700000000 ] - [ -0.0034709900000000, 0.0097486500000000, -0.0003103000000000 ] - [ -0.0005373100000000, 0.0002499300000000, -0.0003320600000000 ] - [ -0.0050977400000000, -0.0091129900000000, 0.0002572700000000 ] - [ 0.0010328600000000, 0.0005296800000000, -0.0003640000000000 ] - [ -0.0001161100000000, 0.0002583800000000, -0.0002684600000000 ] - [ 0.0010257000000000, 0.0003338800000000, -0.0001973000000000 ] - [ -0.0102356400000000, 0.0003654000000000, -0.0007816200000000 ] - [ 0.0046005600000000, 0.0001875800000000, -0.0001746700000000 ] - [ -0.0159149300000000, 0.0003913700000000, 0.0066397300000000 ] - [ -0.0000151600000000, -0.0013235100000000, -0.0013941900000000 ] - [ 0.0019863500000000, -0.0001487600000000, 0.0002537300000000 ] - [ -0.0022140900000000, 0.0004312300000000, 0.0003337400000000 ] - [ 0.0006951900000000, 0.0022156100000000, 0.0010587600000000 ] - [ 0.0015573000000000, -0.0002711300000000, 0.0004122000000000 ] - [ -0.0025026100000000, -0.0013677500000000, 0.0008955000000000 ] - [ 0.0007287700000000, 0.0000066300000000, -0.0005902600000000 ] - [ 0.0013587900000000, 0.0000301500000000, -0.0004643200000000 ] - [ -0.0026466700000000, -0.0011308200000000, -0.0010404000000000 ] - [ -0.0095034600000000, 0.0013340000000000, 0.0018238700000000 ] - [ 0.0024246100000000, -0.0013509600000000, -0.0016647700000000 ] - [ 0.0028057300000000, 0.0008850300000000, 0.0018301200000000 ] - [ -0.0026781100000000, 0.0000433200000000, -0.0008037000000000 ] - [ 0.0012285000000000, -0.0014736300000000, 0.0009397300000000 ] - [ 0.0017585100000000, 0.0002129000000000, -0.0014799000000000 ] - [ -0.0011000900000000, 0.0006684000000000, -0.0000896000000000 ] - [ 0.0007652100000000, 0.0006826600000000, 0.0001136400000000 ] - [ 0.0007709700000000, 0.0006808800000000, 0.0001390900000000 ] - [ -0.0010703000000000, 0.0017138300000000, 0.0003211700000000 ] - [ 0.0007481400000000, 0.0010271500000000, -0.0001165100000000 ] - [ 0.0006436100000000, 0.0005521400000000, -0.0000191500000000 ] - [ -0.0029520800000000, -0.0025025100000000, 0.0012030800000000 ] - [ -0.0006176400000000, -0.0007127700000000, 0.0000786600000000 ] - [ 0.0007025400000000, 0.0000303700000000, -0.0022354900000000 ] - [ -0.0010993400000000, -0.0012520700000000, 0.0000551700000000 ] - [ -0.0008400800000000, -0.0007456700000000, -0.0000149000000000 ] - [ -0.0006625800000000, -0.0009564400000000, 0.0000960600000000 ] - [ -0.0009738600000000, 0.0012047500000000, -0.0000243500000000 ] - [ -0.0007975000000000, 0.0008595700000000, -0.0000386000000000 ] - [ -0.0013312500000000, 0.0015424800000000, 0.0003800700000000 ] - [ -0.0008051300000000, 0.0010459200000000, 0.0000750400000000 ] - [ -0.0008014300000000, 0.0008706000000000, -0.0000533200000000 ] - [ -0.0015791500000000, 0.0016496100000000, -0.0004694800000000 ] - [ -0.0450745600000000, -0.0362359500000000, 0.0340646600000000 ] - [ 0.0016420700000000, 0.0020007900000000, -0.0004817700000000 ] - [ 0.0008701200000000, 0.0012148400000000, 0.0024534700000000 ] - [ -0.0002150100000000, -0.0008296600000000, -0.0002380200000000 ] - [ 0.0008972400000000, 0.0025058000000000, 0.0007542500000000 ] - [ 0.0003832700000000, 0.0006866500000000, -0.0019237900000000 ] - [ 0.0001278000000000, -0.0000370500000000, 0.0007018000000000 ] - [ 0.0009875300000000, -0.0011773600000000, 0.0000558300000000 ] - [ 0.0019913700000000, -0.0022634300000000, -0.0013566500000000 ] - [ -0.0032796900000000, -0.0003790600000000, -0.0008764500000000 ] - [ 0.0007132400000000, -0.0012073700000000, -0.0000895000000000 ] - [ 0.0013598600000000, -0.0013690200000000, 0.0001935600000000 ]- atom: 25 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0023399200000000, 0.0029775500000000, -0.0027126400000000 ] - [ -0.0001339900000000, -0.0001164800000000, 0.0000343900000000 ] - [ -0.0029653800000000, 0.0011727700000000, 0.0007076700000000 ] - [ -0.0002323500000000, -0.0005011500000000, -0.0007342500000000 ] - [ -0.0000927600000000, -0.0001587100000000, -0.0001545200000000 ] - [ -0.0003826000000000, -0.0003204200000000, -0.0000629200000000 ] - [ -0.0011947700000000, 0.0044665700000000, 0.0029278800000000 ] - [ -0.0000112300000000, 0.0002569300000000, 0.0000892600000000 ] - [ 0.0001580900000000, 0.0002414300000000, 0.0000311900000000 ] - [ 0.0005834100000000, 0.0006838200000000, -0.0009595500000000 ] - [ 0.0000285500000000, 0.0001857900000000, -0.0001480400000000 ] - [ 0.0005243700000000, 0.0008538600000000, -0.0011941000000000 ] - [ -0.0005132100000000, 0.0018971200000000, -0.0011596400000000 ] - [ -0.0001957700000000, 0.0003543900000000, 0.0000614300000000 ] - [ 0.0001953500000000, 0.0003404300000000, -0.0000025700000000 ] - [ 0.0003118800000000, 0.0003380900000000, 0.0002983300000000 ] - [ 0.0001100300000000, 0.0001737000000000, 0.0000587100000000 ] - [ 0.0003275500000000, 0.0004670000000000, 0.0004193700000000 ] - [ 0.0027807900000000, -0.0022615900000000, -0.0062262100000000 ] - [ -0.0001431000000000, -0.0001683700000000, 0.0001476400000000 ] - [ -0.0005887300000000, -0.0001391100000000, -0.0001033800000000 ] - [ 0.0002294600000000, -0.0003599300000000, 0.0002257500000000 ] - [ -0.0001115100000000, -0.0001625200000000, 0.0000368900000000 ] - [ -0.0003782300000000, -0.0005803000000000, 0.0000437700000000 ] - [ -0.0406727500000000, -0.0997944300000000, 0.0560832100000000 ] - [ -0.0009630300000000, -0.0012310700000000, 0.0007587000000000 ] - [ -0.0005964900000000, -0.0012315800000000, 0.0007725700000000 ] - [ -0.0011058500000000, -0.0010866100000000, 0.0006150900000000 ] - [ -0.0004985400000000, -0.0007962500000000, 0.0002982800000000 ] - [ -0.0008118700000000, -0.0007958500000000, 0.0004967600000000 ] - [ -0.0010821000000000, 0.0011294400000000, -0.0002571000000000 ] - [ -0.0001179600000000, 0.0007387600000000, -0.0000893100000000 ] - [ -0.0008741700000000, 0.0007388100000000, -0.0003574700000000 ] - [ -0.0026153500000000, 0.0030399000000000, -0.0028071000000000 ] - [ -0.0004399500000000, 0.0006411000000000, -0.0004432800000000 ] - [ -0.0008265400000000, 0.0006410500000000, -0.0003796800000000 ] - [ 0.0002253500000000, -0.0005791800000000, -0.0001522200000000 ] - [ 0.0007116100000000, 0.0000203400000000, 0.0004292500000000 ] - [ 0.0008541000000000, -0.0005438500000000, 0.0002099200000000 ] - [ -0.0015886800000000, -0.0005855100000000, 0.0029791100000000 ] - [ 0.0006465900000000, 0.0000178000000000, 0.0009645500000000 ] - [ 0.0041588400000000, -0.0005510500000000, 0.0033454600000000 ] - [ 0.0002549600000000, 0.0011408600000000, -0.0000547500000000 ] - [ 0.0006451300000000, 0.0002283300000000, -0.0002797600000000 ] - [ 0.0003691600000000, 0.0005286600000000, -0.0002374400000000 ] - [ 0.0005421500000000, 0.0005856500000000, -0.0003827200000000 ] - [ 0.0006159500000000, 0.0001495800000000, -0.0004293800000000 ] - [ 0.0004320400000000, 0.0005419000000000, -0.0003329500000000 ] - [ -0.0011861400000000, 0.0015083000000000, 0.0010486800000000 ] - [ -0.0004069100000000, 0.0005992900000000, 0.0003183800000000 ] - [ -0.0011085700000000, 0.0010525600000000, 0.0009454700000000 ] - [ -0.0011880000000000, 0.0015073800000000, 0.0007780500000000 ] - [ 0.0001416500000000, 0.0010500100000000, 0.0002411100000000 ] - [ -0.0007670700000000, 0.0005994000000000, 0.0003173200000000 ] - [ -0.0040207600000000, -0.0074833100000000, 0.0029794400000000 ] - [ -0.0001579200000000, -0.0013624600000000, -0.0002650000000000 ] - [ -0.0007599600000000, -0.0013622300000000, -0.0008233700000000 ] - [ -0.0019200400000000, -0.0041028000000000, -0.0007558400000000 ] - [ -0.0009098200000000, -0.0004431200000000, -0.0006322500000000 ] - [ -0.0000750600000000, -0.0004442700000000, -0.0010981600000000 ] - [ 0.0003051200000000, 0.0011825700000000, 0.0001580600000000 ] - [ 0.0006283100000000, 0.0001596600000000, 0.0003936400000000 ] - [ 0.0005179300000000, 0.0004646400000000, 0.0003830700000000 ] - [ 0.0004604600000000, 0.0007379200000000, 0.0000811600000000 ] - [ 0.0006309500000000, 0.0001436400000000, 0.0003584600000000 ] - [ 0.0000972200000000, 0.0006823700000000, 0.0001054600000000 ] - [ -0.0087862700000000, 0.0059378400000000, -0.0027497900000000 ] - [ 0.0006975100000000, 0.0000763100000000, -0.0007673600000000 ] - [ 0.0099415800000000, 0.0046109800000000, -0.0043752000000000 ] - [ 0.0004201700000000, -0.0007991200000000, -0.0002753200000000 ] - [ 0.0006899600000000, -0.0000197500000000, -0.0005497400000000 ] - [ 0.0006153000000000, -0.0001061100000000, -0.0004159100000000 ] - [ 0.0014785700000000, 0.0081904400000000, 0.0023200600000000 ] - [ -0.0002295300000000, 0.0013381100000000, -0.0000876800000000 ] - [ 0.0020384300000000, 0.0077163400000000, -0.0004316500000000 ] - [ -0.0006514600000000, 0.0055064600000000, 0.0015258300000000 ] - [ -0.0002501700000000, 0.0012682000000000, 0.0000722200000000 ] - [ 0.0005512700000000, 0.0021181800000000, -0.0001634400000000 ] - [ -0.0013898100000000, -0.0052948200000000, -0.0014519300000000 ] - [ -0.0003333600000000, -0.0010830200000000, -0.0000989300000000 ] - [ 0.0012591700000000, -0.0019776200000000, 0.0000731200000000 ] - [ -0.0015804700000000, -0.0018599700000000, 0.0004974600000000 ] - [ 0.0000110300000000, -0.0009995100000000, -0.0000070600000000 ] - [ 0.0014566300000000, -0.0011673900000000, 0.0003584900000000 ] - [ -0.0008668500000000, 0.0101966800000000, 0.0003047200000000 ] - [ 0.0028892400000000, 0.0005982600000000, -0.0013345000000000 ] - [ -0.0017804200000000, 0.0003665700000000, -0.0006916800000000 ] - [ 0.0000371400000000, 0.0008662900000000, 0.0007005000000000 ] - [ 0.0007191700000000, 0.0001463400000000, 0.0003548200000000 ] - [ -0.0001872500000000, 0.0003893200000000, 0.0003715200000000 ] - [ 0.0000350600000000, -0.0023503400000000, 0.0002949100000000 ] - [ 0.0003971300000000, -0.0006672800000000, 0.0000794600000000 ] - [ -0.0000359900000000, -0.0010007700000000, 0.0000331400000000 ] - [ 0.0000828000000000, -0.0027322200000000, -0.0006795300000000 ] - [ 0.0003390100000000, -0.0006918700000000, 0.0000024400000000 ] - [ 0.0000071900000000, -0.0005558100000000, -0.0000217000000000 ] - [ -0.0019742400000000, -0.0020815700000000, 0.0027293700000000 ] - [ -0.0008530200000000, -0.0010251600000000, 0.0001769200000000 ] - [ -0.0014875200000000, -0.0020924300000000, 0.0024195700000000 ] - [ -0.0008781900000000, -0.0006794500000000, -0.0015608700000000 ] - [ -0.0008804200000000, -0.0010787700000000, -0.0001508200000000 ] - [ -0.0012781100000000, -0.0018033300000000, -0.0008061200000000 ] - [ 0.0003817600000000, -0.0004510100000000, 0.0001697400000000 ] - [ -0.0006872200000000, 0.0007189800000000, -0.0001623100000000 ] - [ -0.0006153200000000, 0.0005643000000000, -0.0001501400000000 ] - [ -0.0001847000000000, 0.0004026900000000, 0.0003313700000000 ] - [ -0.0007500200000000, 0.0008233400000000, 0.0000835500000000 ] - [ -0.0001734900000000, 0.0005209900000000, 0.0002114400000000 ] - [ 0.0389702400000000, 0.0723245400000000, -0.0534740900000000 ] - [ 0.0007491800000000, 0.0012140800000000, -0.0004030100000000 ] - [ 0.0016650700000000, 0.0021706100000000, 0.0006074500000000 ] - [ 0.0020206600000000, 0.0020511200000000, -0.0000918100000000 ] - [ 0.0010668200000000, 0.0011504500000000, 0.0001643900000000 ] - [ 0.0012183500000000, 0.0015353500000000, 0.0001556500000000 ] - [ 0.0012328800000000, -0.0018151700000000, -0.0008443100000000 ] - [ 0.0007249900000000, -0.0008719000000000, -0.0001600900000000 ] - [ 0.0009569800000000, -0.0014189400000000, -0.0013025100000000 ] - [ 0.0035335700000000, -0.0032406600000000, 0.0018002700000000 ] - [ 0.0005195700000000, -0.0007888000000000, 0.0003172100000000 ] - [ 0.0009576800000000, -0.0012271700000000, 0.0001440200000000 ]- atom: 25 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0025189700000000, -0.0029069400000000, 0.0026486100000000 ] - [ -0.0001521500000000, 0.0001149600000000, -0.0000344200000000 ] - [ 0.0026423800000000, -0.0011678300000000, -0.0006983100000000 ] - [ -0.0000583000000000, 0.0004938500000000, 0.0007244200000000 ] - [ -0.0001964100000000, 0.0001544800000000, 0.0001505400000000 ] - [ 0.0000943000000000, 0.0003188800000000, 0.0000595200000000 ] - [ 0.0014994800000000, -0.0045201400000000, -0.0029605500000000 ] - [ 0.0003030200000000, -0.0002572500000000, -0.0000912000000000 ] - [ 0.0001301300000000, -0.0002411100000000, -0.0000321300000000 ] - [ -0.0002977000000000, -0.0006850000000000, 0.0009647500000000 ] - [ 0.0002605100000000, -0.0001848900000000, 0.0001484500000000 ] - [ -0.0002374200000000, -0.0008575500000000, 0.0012018400000000 ] - [ 0.0008078300000000, -0.0019152700000000, 0.0011722700000000 ] - [ 0.0004867700000000, -0.0003542100000000, -0.0000610600000000 ] - [ 0.0000925300000000, -0.0003382600000000, 0.0000038700000000 ] - [ -0.0000252900000000, -0.0003381400000000, -0.0003038700000000 ] - [ 0.0001798100000000, -0.0001731700000000, -0.0000591300000000 ] - [ -0.0000404100000000, -0.0004703900000000, -0.0004248300000000 ] - [ -0.0029723500000000, 0.0022340400000000, 0.0060531700000000 ] - [ -0.0001446000000000, 0.0001665500000000, -0.0001459400000000 ] - [ 0.0003020400000000, 0.0001374600000000, 0.0001072500000000 ] - [ -0.0005136400000000, 0.0003503900000000, -0.0002248200000000 ] - [ -0.0001757600000000, 0.0001603000000000, -0.0000351700000000 ] - [ 0.0000956000000000, 0.0005744500000000, -0.0000448300000000 ] - [ 0.0378378000000000, 0.0985821900000000, -0.0521283700000000 ] - [ -0.0003843600000000, 0.0006675800000000, 0.0001677200000000 ] - [ -0.0007185800000000, 0.0006665600000000, 0.0001530500000000 ] - [ -0.0002249300000000, 0.0005220800000000, 0.0002944900000000 ] - [ -0.0008283800000000, 0.0002316300000000, 0.0006115100000000 ] - [ -0.0005171400000000, 0.0002312100000000, 0.0004127600000000 ] - [ -0.0002482900000000, -0.0005675000000000, -0.0006551100000000 ] - [ -0.0012075000000000, -0.0001732100000000, -0.0008216700000000 ] - [ -0.0004543100000000, -0.0001740900000000, -0.0005533600000000 ] - [ 0.0012897600000000, -0.0024731300000000, 0.0018943200000000 ] - [ -0.0008884700000000, -0.0000770600000000, -0.0004678200000000 ] - [ -0.0005014200000000, -0.0000774200000000, -0.0005306400000000 ] - [ 0.0011077200000000, 0.0011664600000000, 0.0010676400000000 ] - [ 0.0006196900000000, 0.0005538700000000, 0.0004847500000000 ] - [ 0.0004757200000000, 0.0011335700000000, 0.0007005900000000 ] - [ 0.0029493000000000, 0.0011604000000000, -0.0020896400000000 ] - [ 0.0006852100000000, 0.0005514200000000, -0.0000540000000000 ] - [ -0.0028810000000000, 0.0011261600000000, -0.0024603300000000 ] - [ 0.0010785700000000, -0.0017146600000000, -0.0008616200000000 ] - [ 0.0006841600000000, -0.0007980500000000, -0.0006327100000000 ] - [ 0.0009578800000000, -0.0010991900000000, -0.0006740000000000 ] - [ 0.0007881600000000, -0.0011563800000000, -0.0005283500000000 ] - [ 0.0007133500000000, -0.0007183600000000, -0.0004817600000000 ] - [ 0.0008969100000000, -0.0011127200000000, -0.0005795600000000 ] - [ -0.0001399000000000, -0.0009447600000000, -0.0001350600000000 ] - [ -0.0009205500000000, -0.0000354700000000, 0.0005937000000000 ] - [ -0.0002201500000000, -0.0004857200000000, -0.0000283000000000 ] - [ -0.0001418800000000, -0.0009461400000000, 0.0001364000000000 ] - [ -0.0014699000000000, -0.0004872300000000, 0.0006683400000000 ] - [ -0.0005615900000000, -0.0000351700000000, 0.0005940900000000 ] - [ 0.0026398600000000, 0.0069083200000000, -0.0038523500000000 ] - [ -0.0011685300000000, 0.0007994700000000, -0.0006477300000000 ] - [ -0.0005707700000000, 0.0007992600000000, -0.0000890400000000 ] - [ 0.0005825900000000, 0.0035425400000000, -0.0002288400000000 ] - [ -0.0004551400000000, -0.0001252700000000, -0.0003112000000000 ] - [ -0.0012132700000000, -0.0001266600000000, 0.0001528200000000 ] - [ 0.0010280200000000, -0.0017580200000000, 0.0007583800000000 ] - [ 0.0007019600000000, -0.0007288200000000, 0.0005176300000000 ] - [ 0.0008099800000000, -0.0010353000000000, 0.0005283900000000 ] - [ 0.0008709600000000, -0.0013102400000000, 0.0008317200000000 ] - [ 0.0006984200000000, -0.0007131400000000, 0.0005534100000000 ] - [ 0.0012319900000000, -0.0012539300000000, 0.0008070300000000 ] - [ 0.0102534800000000, -0.0054065700000000, 0.0018614500000000 ] - [ 0.0006335200000000, 0.0004960100000000, -0.0001419800000000 ] - [ -0.0087339600000000, -0.0040706600000000, 0.0035185100000000 ] - [ 0.0009110500000000, 0.0013742700000000, -0.0006455400000000 ] - [ 0.0006402500000000, 0.0005901200000000, -0.0003636600000000 ] - [ 0.0007146300000000, 0.0006780800000000, -0.0005011700000000 ] - [ -0.0017061900000000, -0.0073349800000000, -0.0023142500000000 ] - [ -0.0000266700000000, -0.0004595300000000, 0.0000823400000000 ] - [ -0.0022154000000000, -0.0068200700000000, 0.0003363500000000 ] - [ 0.0004073600000000, -0.0046368600000000, -0.0015197600000000 ] - [ -0.0000017600000000, -0.0003903500000000, -0.0000700400000000 ] - [ -0.0008111400000000, -0.0012525400000000, 0.0001646100000000 ] - [ 0.0011427900000000, 0.0044231000000000, 0.0014603700000000 ] - [ 0.0000814700000000, 0.0002068700000000, 0.0000998400000000 ] - [ -0.0015118700000000, 0.0011067900000000, -0.0000702000000000 ] - [ 0.0013310100000000, 0.0009888400000000, -0.0005014100000000 ] - [ -0.0002629900000000, 0.0001236900000000, 0.0000070700000000 ] - [ -0.0017100600000000, 0.0002943600000000, -0.0003615300000000 ] - [ 0.0011353300000000, -0.0118365900000000, -0.0008746500000000 ] - [ -0.0026602700000000, -0.0014910000000000, 0.0013331400000000 ] - [ 0.0020361300000000, -0.0012593800000000, 0.0006805900000000 ] - [ 0.0002202000000000, -0.0017680700000000, -0.0006944100000000 ] - [ -0.0004737600000000, -0.0010385900000000, -0.0003492200000000 ] - [ 0.0004388300000000, -0.0012859300000000, -0.0003626400000000 ] - [ 0.0002225800000000, 0.0032430000000000, -0.0002980800000000 ] - [ -0.0001522600000000, 0.0015532200000000, -0.0000811900000000 ] - [ 0.0002898400000000, 0.0018872500000000, -0.0000327700000000 ] - [ 0.0001722300000000, 0.0036325500000000, 0.0006831200000000 ] - [ -0.0000919500000000, 0.0015797100000000, -0.0000012400000000 ] - [ 0.0002460700000000, 0.0014449800000000, 0.0000215800000000 ] - [ 0.0001826700000000, 0.0000124900000000, -0.0027513500000000 ] - [ -0.0009386500000000, -0.0010466300000000, -0.0001797100000000 ] - [ -0.0003079100000000, 0.0000243900000000, -0.0024399600000000 ] - [ -0.0009119500000000, -0.0013935500000000, 0.0015816000000000 ] - [ -0.0009096700000000, -0.0009930900000000, 0.0001527500000000 ] - [ -0.0005082900000000, -0.0002585400000000, 0.0008176800000000 ] - [ -0.0021812200000000, 0.0025337600000000, -0.0001748000000000 ] - [ -0.0011027400000000, 0.0013528300000000, 0.0001623100000000 ] - [ -0.0011718400000000, 0.0015060000000000, 0.0001493500000000 ] - [ -0.0016077500000000, 0.0016697900000000, -0.0003329300000000 ] - [ -0.0010386800000000, 0.0012470300000000, -0.0000834000000000 ] - [ -0.0016197000000000, 0.0015497700000000, -0.0002106900000000 ] - [ -0.0359062800000000, -0.0687881500000000, 0.0513958500000000 ] - [ 0.0010390600000000, 0.0008601600000000, 0.0003988800000000 ] - [ 0.0001242700000000, -0.0000987100000000, -0.0006115900000000 ] - [ -0.0002265900000000, 0.0000348300000000, 0.0000967100000000 ] - [ 0.0007205300000000, 0.0009282500000000, -0.0001579400000000 ] - [ 0.0005760700000000, 0.0005389800000000, -0.0001481900000000 ] - [ 0.0005401200000000, -0.0002522900000000, 0.0008384500000000 ] - [ 0.0010606900000000, -0.0011942300000000, 0.0001581300000000 ] - [ 0.0008263300000000, -0.0006440500000000, 0.0012921500000000 ] - [ -0.0017440400000000, 0.0011487500000000, -0.0017920800000000 ] - [ 0.0012657900000000, -0.0012809200000000, -0.0003167000000000 ] - [ 0.0008279100000000, -0.0008388800000000, -0.0001454500000000 ]- atom: 25 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0013822600000000, 0.0036885700000000, -0.0060517800000000 ] - [ -0.0003157900000000, 0.0001244700000000, -0.0002870400000000 ] - [ -0.0006242500000000, 0.0016385400000000, -0.0020301600000000 ] - [ 0.0004822300000000, 0.0015429500000000, 0.0023893700000000 ] - [ -0.0001581000000000, 0.0006941200000000, 0.0008274700000000 ] - [ 0.0003371600000000, 0.0004259100000000, 0.0006889100000000 ] - [ -0.0007177500000000, 0.0025710700000000, 0.0019365800000000 ] - [ -0.0000251900000000, -0.0001218800000000, -0.0000230000000000 ] - [ 0.0001517900000000, -0.0001445900000000, -0.0000151400000000 ] - [ 0.0003834000000000, -0.0004492400000000, -0.0000084500000000 ] - [ 0.0002003400000000, -0.0002316900000000, 0.0000814000000000 ] - [ 0.0002538700000000, -0.0003323000000000, 0.0002293300000000 ] - [ -0.0002461600000000, 0.0007424400000000, -0.0016973000000000 ] - [ 0.0000856200000000, -0.0001839900000000, -0.0002162000000000 ] - [ -0.0000202600000000, -0.0004376300000000, -0.0004799200000000 ] - [ 0.0003498700000000, -0.0003708700000000, 0.0006575900000000 ] - [ 0.0000764600000000, -0.0001998900000000, 0.0001388400000000 ] - [ 0.0003387800000000, 0.0000361300000000, 0.0004878900000000 ] - [ -0.0045467300000000, -0.0074967400000000, 0.0018410800000000 ] - [ -0.0000459500000000, 0.0003551900000000, -0.0003442100000000 ] - [ 0.0007648400000000, 0.0000837000000000, -0.0001779800000000 ] - [ -0.0005174900000000, 0.0015459700000000, 0.0008129400000000 ] - [ -0.0003432300000000, 0.0002586000000000, -0.0000118000000000 ] - [ -0.0008018900000000, 0.0020665000000000, 0.0012260600000000 ] - [ 0.0499141900000000, 0.0525478400000000, -0.1349538400000000 ] - [ 0.0014201600000000, 0.0000258600000000, -0.0020429500000000 ] - [ -0.0024281100000000, 0.0000109500000000, -0.0020440300000000 ] - [ -0.0005667200000000, -0.0001238500000000, 0.0021967200000000 ] - [ -0.0013782100000000, -0.0002424700000000, 0.0013065500000000 ] - [ -0.0005087200000000, -0.0004411400000000, 0.0013076000000000 ] - [ -0.0006979100000000, 0.0004833300000000, -0.0014837200000000 ] - [ -0.0012808200000000, 0.0003816100000000, -0.0010464200000000 ] - [ -0.0008633300000000, 0.0006502900000000, -0.0010468800000000 ] - [ 0.0018039900000000, -0.0020646600000000, 0.0031572100000000 ] - [ -0.0009721500000000, 0.0003601300000000, -0.0003365400000000 ] - [ -0.0004868000000000, 0.0002957000000000, -0.0003359400000000 ] - [ 0.0008790400000000, -0.0022526500000000, 0.0012201700000000 ] - [ 0.0004608600000000, -0.0002260900000000, 0.0002960600000000 ] - [ -0.0001068600000000, -0.0026239600000000, 0.0019138500000000 ] - [ -0.0010567300000000, 0.0008921500000000, 0.0012190400000000 ] - [ 0.0005106500000000, 0.0003123500000000, 0.0002975900000000 ] - [ 0.0033093600000000, 0.0005303500000000, 0.0019080800000000 ] - [ 0.0004818400000000, -0.0006876600000000, -0.0005409300000000 ] - [ 0.0006029900000000, -0.0004600500000000, -0.0006306800000000 ] - [ 0.0012758000000000, -0.0005023000000000, -0.0009127400000000 ] - [ 0.0005490900000000, -0.0003568600000000, -0.0003347000000000 ] - [ 0.0005732000000000, -0.0003101000000000, -0.0004696300000000 ] - [ 0.0007868100000000, -0.0004076600000000, -0.0003292200000000 ] - [ -0.0002912500000000, -0.0000374700000000, 0.0003920400000000 ] - [ -0.0008022800000000, 0.0004225000000000, 0.0005924800000000 ] - [ -0.0005279500000000, 0.0004953300000000, 0.0008245300000000 ] - [ -0.0002053000000000, -0.0003050200000000, 0.0003975100000000 ] - [ -0.0020793000000000, -0.0002015000000000, 0.0008276300000000 ] - [ -0.0007332400000000, 0.0004217400000000, 0.0005929700000000 ] - [ -0.0015647700000000, -0.0036667700000000, 0.0072745300000000 ] - [ -0.0019153200000000, 0.0000832300000000, -0.0008474200000000 ] - [ -0.0004040100000000, -0.0004738800000000, -0.0008466400000000 ] - [ 0.0024254800000000, -0.0000225600000000, 0.0143951300000000 ] - [ 0.0034114400000000, 0.0003416500000000, 0.0033145900000000 ] - [ -0.0051127800000000, -0.0001244500000000, 0.0033233100000000 ] - [ 0.0004367200000000, -0.0005841200000000, -0.0003070700000000 ] - [ 0.0005301400000000, -0.0003459100000000, 0.0004062100000000 ] - [ 0.0008230800000000, -0.0003570500000000, 0.0003881300000000 ] - [ 0.0005022800000000, -0.0006588900000000, 0.0009071100000000 ] - [ 0.0006856500000000, -0.0003813000000000, 0.0006828300000000 ] - [ 0.0013471900000000, -0.0006347500000000, 0.0008906100000000 ] - [ 0.0004982100000000, -0.0019940800000000, -0.0047448200000000 ] - [ 0.0005399000000000, -0.0000287500000000, -0.0006386400000000 ] - [ -0.0000440600000000, -0.0036429900000000, -0.0054785200000000 ] - [ 0.0005804000000000, 0.0004680800000000, 0.0009676300000000 ] - [ 0.0004788700000000, 0.0001907600000000, -0.0000405000000000 ] - [ 0.0004080200000000, 0.0003257900000000, 0.0004858600000000 ] - [ -0.0036362600000000, 0.0012830100000000, 0.0060024300000000 ] - [ 0.0004581400000000, 0.0002762400000000, 0.0008330300000000 ] - [ -0.0069299500000000, 0.0008144700000000, 0.0123595400000000 ] - [ 0.0020661300000000, -0.0028252900000000, -0.0044127700000000 ] - [ 0.0003757900000000, 0.0003754600000000, -0.0005897900000000 ] - [ -0.0025866600000000, 0.0005189500000000, -0.0028294500000000 ] - [ 0.0011711500000000, 0.0033300400000000, 0.0033251600000000 ] - [ 0.0004740400000000, -0.0004365900000000, 0.0004331600000000 ] - [ -0.0016797900000000, -0.0002957700000000, 0.0011009600000000 ] - [ 0.0011114800000000, -0.0009290600000000, -0.0015422500000000 ] - [ 0.0000522700000000, -0.0007203700000000, -0.0003142400000000 ] - [ -0.0019412800000000, -0.0013072400000000, -0.0013861500000000 ] - [ -0.0008785800000000, 0.0059269100000000, 0.0112907600000000 ] - [ 0.0007223700000000, -0.0004645700000000, 0.0014458000000000 ] - [ -0.0002503300000000, -0.0002940400000000, 0.0013951900000000 ] - [ -0.0003528300000000, 0.0017780900000000, -0.0029792300000000 ] - [ 0.0000037900000000, 0.0001771000000000, -0.0013485800000000 ] - [ 0.0007045300000000, 0.0006661800000000, -0.0013675100000000 ] - [ -0.0000984000000000, 0.0006319100000000, 0.0001767700000000 ] - [ 0.0005333300000000, 0.0007129900000000, 0.0002468200000000 ] - [ 0.0001108300000000, 0.0005362400000000, -0.0000593100000000 ] - [ -0.0004009600000000, 0.0017408800000000, 0.0000269200000000 ] - [ 0.0006760900000000, 0.0009297000000000, -0.0003124500000000 ] - [ -0.0000813900000000, 0.0004248200000000, 0.0000496500000000 ] - [ -0.0004000500000000, 0.0002650100000000, 0.0008405300000000 ] - [ -0.0006740900000000, -0.0008256700000000, 0.0001782500000000 ] - [ -0.0001742500000000, -0.0001727700000000, 0.0003016700000000 ] - [ -0.0009155000000000, -0.0008014300000000, -0.0012604000000000 ] - [ -0.0008216200000000, -0.0008635400000000, -0.0001478500000000 ] - [ -0.0011174400000000, -0.0013706100000000, -0.0008467100000000 ] - [ -0.0006773200000000, 0.0006484500000000, 0.0008093900000000 ] - [ -0.0009809400000000, 0.0011182000000000, 0.0002145000000000 ] - [ -0.0012023900000000, 0.0013040500000000, 0.0004122500000000 ] - [ -0.0010959200000000, 0.0012585600000000, -0.0004823100000000 ] - [ -0.0009908000000000, 0.0011383700000000, -0.0002000800000000 ] - [ -0.0010293200000000, 0.0013364700000000, -0.0004188700000000 ] - [ -0.0328976200000000, -0.0493610600000000, 0.0946544500000000 ] - [ 0.0010860900000000, 0.0006263200000000, 0.0011066600000000 ] - [ 0.0004683900000000, 0.0006540700000000, 0.0014992600000000 ] - [ -0.0014960400000000, -0.0018258800000000, -0.0029589600000000 ] - [ 0.0008013900000000, 0.0000675800000000, -0.0011080700000000 ] - [ 0.0003865400000000, 0.0005908500000000, -0.0017602400000000 ] - [ 0.0010404200000000, -0.0018585700000000, -0.0000477100000000 ] - [ 0.0009805600000000, -0.0014087300000000, 0.0003204000000000 ] - [ 0.0015132700000000, -0.0018345500000000, 0.0004202800000000 ] - [ -0.0018161300000000, 0.0000967500000000, -0.0040375300000000 ] - [ 0.0017556100000000, -0.0015390100000000, -0.0006521900000000 ] - [ 0.0009810300000000, -0.0009789600000000, -0.0004297800000000 ]- atom: 25 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0017066200000000, -0.0037315900000000, 0.0061418500000000 ] - [ 0.0000273900000000, -0.0001244000000000, 0.0002870500000000 ] - [ 0.0003584300000000, -0.0016437900000000, 0.0020165000000000 ] - [ -0.0007583500000000, -0.0015360600000000, -0.0023809300000000 ] - [ -0.0001295700000000, -0.0006926500000000, -0.0008261700000000 ] - [ -0.0006260400000000, -0.0004238500000000, -0.0006876100000000 ] - [ 0.0010068300000000, -0.0025693300000000, -0.0019399100000000 ] - [ 0.0003139400000000, 0.0001216700000000, 0.0000230900000000 ] - [ 0.0001373100000000, 0.0001441500000000, 0.0000147800000000 ] - [ -0.0000920100000000, 0.0004500900000000, 0.0000032100000000 ] - [ 0.0000885700000000, 0.0002312900000000, -0.0000819900000000 ] - [ 0.0000376800000000, 0.0003341600000000, -0.0002382100000000 ] - [ 0.0005380300000000, -0.0007522000000000, 0.0017082600000000 ] - [ 0.0002018200000000, 0.0001845600000000, 0.0002150800000000 ] - [ 0.0003083700000000, 0.0004366000000000, 0.0004768600000000 ] - [ -0.0000602100000000, 0.0003682800000000, -0.0006575300000000 ] - [ 0.0002125600000000, 0.0001994100000000, -0.0001396800000000 ] - [ -0.0000499800000000, -0.0000365500000000, -0.0004883300000000 ] - [ 0.0044191800000000, 0.0076935500000000, -0.0019316400000000 ] - [ -0.0002413700000000, -0.0003552600000000, 0.0003442300000000 ] - [ -0.0010523200000000, -0.0000830400000000, 0.0001780300000000 ] - [ 0.0002279000000000, -0.0015377900000000, -0.0008139900000000 ] - [ 0.0000546400000000, -0.0002572000000000, 0.0000100400000000 ] - [ 0.0005106300000000, -0.0020555800000000, -0.0012210500000000 ] - [ -0.0527998300000000, -0.0556881800000000, 0.1384413200000000 ] - [ -0.0027488800000000, -0.0005931700000000, 0.0029461200000000 ] - [ 0.0010937000000000, -0.0005784200000000, 0.0029444200000000 ] - [ -0.0007627600000000, -0.0004435300000000, -0.0012814700000000 ] - [ 0.0000522300000000, -0.0003262800000000, -0.0003947300000000 ] - [ -0.0008213900000000, -0.0001270800000000, -0.0003937000000000 ] - [ -0.0006350900000000, 0.0000860400000000, 0.0005667900000000 ] - [ -0.0000507900000000, 0.0001849600000000, 0.0001322100000000 ] - [ -0.0004667200000000, -0.0000818800000000, 0.0001315200000000 ] - [ -0.0031349800000000, 0.0026365900000000, -0.0040819900000000 ] - [ -0.0003570500000000, 0.0002087000000000, -0.0005782500000000 ] - [ -0.0008419600000000, 0.0002716100000000, -0.0005779300000000 ] - [ 0.0004552700000000, 0.0028156600000000, -0.0003044200000000 ] - [ 0.0008683000000000, 0.0007922700000000, 0.0006159000000000 ] - [ 0.0014270000000000, 0.0031814100000000, -0.0009948200000000 ] - [ 0.0023888400000000, -0.0003281200000000, -0.0003047100000000 ] - [ 0.0008184200000000, 0.0002554500000000, 0.0006170500000000 ] - [ -0.0019789100000000, 0.0000391900000000, -0.0010004500000000 ] - [ 0.0008473900000000, 0.0001194900000000, -0.0003725300000000 ] - [ 0.0007259600000000, -0.0001073700000000, -0.0002823500000000 ] - [ 0.0000530400000000, -0.0000651000000000, -0.0000004400000000 ] - [ 0.0007801400000000, -0.0002106900000000, -0.0005789700000000 ] - [ 0.0007572700000000, -0.0002574700000000, -0.0004446500000000 ] - [ 0.0005421100000000, -0.0001602200000000, -0.0005852500000000 ] - [ -0.0010389700000000, 0.0006037300000000, 0.0005168300000000 ] - [ -0.0005267100000000, 0.0001453200000000, 0.0003200000000000 ] - [ -0.0007988000000000, 0.0000685000000000, 0.0000828200000000 ] - [ -0.0011293300000000, 0.0008785700000000, 0.0005222100000000 ] - [ 0.0007515900000000, 0.0007714800000000, 0.0000863500000000 ] - [ -0.0005964600000000, 0.0001459800000000, 0.0003210600000000 ] - [ 0.0002933200000000, 0.0031661200000000, -0.0083863100000000 ] - [ 0.0005874900000000, -0.0006514500000000, -0.0000636500000000 ] - [ -0.0009245600000000, -0.0000908200000000, -0.0000625500000000 ] - [ -0.0037364600000000, -0.0005490900000000, -0.0150860000000000 ] - [ -0.0047442600000000, -0.0009086400000000, -0.0042245500000000 ] - [ 0.0037646700000000, -0.0004441800000000, -0.0042156300000000 ] - [ 0.0008925800000000, 0.0000165400000000, 0.0012199200000000 ] - [ 0.0007994300000000, -0.0002216500000000, 0.0005069100000000 ] - [ 0.0005058600000000, -0.0002107100000000, 0.0005250000000000 ] - [ 0.0008262900000000, 0.0000920500000000, 0.0000048500000000 ] - [ 0.0006441700000000, -0.0001864200000000, 0.0002297400000000 ] - [ -0.0000185600000000, 0.0000674900000000, 0.0000216100000000 ] - [ 0.0007925300000000, 0.0026161900000000, 0.0038182100000000 ] - [ 0.0007891900000000, 0.0005958500000000, -0.0002757200000000 ] - [ 0.0014071800000000, 0.0042496900000000, 0.0045111400000000 ] - [ 0.0007505300000000, 0.0000974900000000, -0.0018801300000000 ] - [ 0.0008503500000000, 0.0003762000000000, -0.0008723900000000 ] - [ 0.0009181700000000, 0.0002406100000000, -0.0013972900000000 ] - [ 0.0037315700000000, -0.0003865900000000, -0.0057854500000000 ] - [ -0.0007114300000000, 0.0006118900000000, -0.0008312600000000 ] - [ 0.0060621400000000, 0.0000633700000000, -0.0120142700000000 ] - [ -0.0023281700000000, 0.0037205400000000, 0.0044041500000000 ] - [ -0.0006323600000000, 0.0005136600000000, 0.0005854900000000 ] - [ 0.0023393000000000, 0.0003694100000000, 0.0028207500000000 ] - [ -0.0014288600000000, -0.0042178700000000, -0.0033400000000000 ] - [ -0.0007283200000000, -0.0004506600000000, -0.0004343100000000 ] - [ 0.0014300300000000, -0.0005852500000000, -0.0011058300000000 ] - [ -0.0013615400000000, 0.0000357300000000, 0.0015435700000000 ] - [ -0.0003093700000000, -0.0001704900000000, 0.0003161000000000 ] - [ 0.0016857300000000, 0.0004149200000000, 0.0013867500000000 ] - [ 0.0011102900000000, -0.0072360000000000, -0.0114898600000000 ] - [ -0.0004591100000000, -0.0004229600000000, -0.0014544900000000 ] - [ 0.0005020800000000, -0.0005950900000000, -0.0013988500000000 ] - [ 0.0006098200000000, -0.0026515500000000, 0.0029707000000000 ] - [ 0.0002466100000000, -0.0010640500000000, 0.0013493400000000 ] - [ -0.0004482700000000, -0.0015515300000000, 0.0013671900000000 ] - [ 0.0003526500000000, 0.0002603200000000, -0.0001786800000000 ] - [ -0.0002813000000000, 0.0001743900000000, -0.0002459500000000 ] - [ 0.0001431400000000, 0.0003516100000000, 0.0000567200000000 ] - [ 0.0006557200000000, -0.0008528900000000, -0.0000265300000000 ] - [ -0.0004249200000000, -0.0000426800000000, 0.0003105300000000 ] - [ 0.0003348500000000, 0.0004641200000000, -0.0000497800000000 ] - [ -0.0013974900000000, -0.0023426100000000, -0.0008291300000000 ] - [ -0.0011153400000000, -0.0012450600000000, -0.0001775900000000 ] - [ -0.0016109500000000, -0.0018843600000000, -0.0002775500000000 ] - [ -0.0008729900000000, -0.0012681300000000, 0.0012569100000000 ] - [ -0.0009684600000000, -0.0012077900000000, 0.0001461700000000 ] - [ -0.0006708800000000, -0.0006991700000000, 0.0008445800000000 ] - [ -0.0011145100000000, 0.0014256500000000, -0.0008082700000000 ] - [ -0.0008088400000000, 0.0009532100000000, -0.0002152900000000 ] - [ -0.0005869500000000, 0.0007659600000000, -0.0004127100000000 ] - [ -0.0006931700000000, 0.0008123600000000, 0.0004829900000000 ] - [ -0.0007991900000000, 0.0009334300000000, 0.0002001300000000 ] - [ -0.0007589500000000, 0.0007339500000000, 0.0004193000000000 ] - [ 0.0363268500000000, 0.0541240700000000, -0.0975468600000000 ] - [ 0.0007034200000000, 0.0014430100000000, -0.0011086100000000 ] - [ 0.0013119400000000, 0.0014081800000000, -0.0015056400000000 ] - [ 0.0032652000000000, 0.0038744100000000, 0.0029588800000000 ] - [ 0.0009870500000000, 0.0020018200000000, 0.0011100100000000 ] - [ 0.0014018200000000, 0.0014789100000000, 0.0017551300000000 ] - [ 0.0007646800000000, -0.0002179100000000, 0.0000674700000000 ] - [ 0.0008093300000000, -0.0006634200000000, -0.0003189700000000 ] - [ 0.0002795700000000, -0.0002376400000000, -0.0004053700000000 ] - [ 0.0036202700000000, -0.0021740000000000, 0.0040768500000000 ] - [ 0.0000317500000000, -0.0005326900000000, 0.0006515700000000 ] - [ 0.0008082400000000, -0.0010917300000000, 0.0004269200000000 ]- atom: 73 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0029153700000000, -0.0002997300000000, -0.0006705600000000 ] - [ -0.0005574300000000, -0.0015068000000000, 0.0004400800000000 ] - [ -0.0016844200000000, 0.0009903500000000, -0.0004924200000000 ] - [ 0.0031779000000000, 0.0025694200000000, 0.0034789500000000 ] - [ -0.0030001700000000, -0.0032081700000000, -0.0043656400000000 ] - [ -0.0009462600000000, 0.0000111400000000, -0.0000414300000000 ] - [ 0.0005128700000000, -0.0006275800000000, -0.0006205500000000 ] - [ 0.0002141300000000, 0.0008977800000000, 0.0004720900000000 ] - [ -0.0003221000000000, -0.0000662300000000, 0.0000970100000000 ] - [ 0.0004783600000000, -0.0002073100000000, -0.0002182700000000 ] - [ 0.0006211700000000, 0.0006762700000000, 0.0000340900000000 ] - [ -0.0006148300000000, -0.0002477100000000, 0.0004195700000000 ] - [ 0.0004783600000000, -0.0002073100000000, 0.0002182700000000 ] - [ 0.0006211700000000, 0.0006762700000000, -0.0000340900000000 ] - [ -0.0006148300000000, -0.0002477100000000, -0.0004195700000000 ] - [ 0.0005128700000000, -0.0006275800000000, 0.0006205500000000 ] - [ 0.0002141300000000, 0.0008977800000000, -0.0004720900000000 ] - [ -0.0003221000000000, -0.0000662300000000, -0.0000970100000000 ] - [ 0.0031779000000000, 0.0025694200000000, -0.0034789500000000 ] - [ -0.0030001700000000, -0.0032081700000000, 0.0043656400000000 ] - [ -0.0009462600000000, 0.0000111400000000, 0.0000414300000000 ] - [ 0.0029153700000000, -0.0002997300000000, 0.0006705600000000 ] - [ -0.0005574300000000, -0.0015068000000000, -0.0004400800000000 ] - [ -0.0016844200000000, 0.0009903500000000, 0.0004924200000000 ] - [ 0.0094097600000000, 0.0012930600000000, -0.0034421600000000 ] - [ 0.0151945500000000, 0.0018653600000000, -0.0064204400000000 ] - [ -0.0053916500000000, -0.0003861500000000, 0.0010509200000000 ] - [ -0.0007625400000000, -0.0008194100000000, 0.0026644300000000 ] - [ 0.0014086600000000, 0.0003985100000000, -0.0020087700000000 ] - [ -0.0027747500000000, -0.0004085300000000, 0.0009599500000000 ] - [ -0.0014852900000000, 0.0015574100000000, -0.0017676100000000 ] - [ 0.0017113900000000, -0.0011043700000000, 0.0011019100000000 ] - [ -0.0023455100000000, 0.0004916800000000, -0.0010588500000000 ] - [ -0.0015113300000000, 0.0017379900000000, -0.0016914300000000 ] - [ 0.0018483800000000, -0.0013025800000000, 0.0013581100000000 ] - [ -0.0021474400000000, 0.0001469200000000, -0.0006383800000000 ] - [ 0.0102783800000000, -0.0007333400000000, 0.0014625300000000 ] - [ -0.0016223200000000, 0.0030725400000000, -0.0001371900000000 ] - [ -0.0020080400000000, -0.0016131700000000, 0.0008299700000000 ] - [ 0.0034718900000000, 0.0001963200000000, 0.0009337300000000 ] - [ -0.0004269200000000, 0.0008832800000000, 0.0005795800000000 ] - [ -0.0009641500000000, -0.0000300800000000, -0.0001210700000000 ] - [ 0.0018680900000000, -0.0002451900000000, -0.0009922300000000 ] - [ 0.0000527200000000, -0.0005027800000000, 0.0000949000000000 ] - [ 0.0001495400000000, -0.0001665600000000, -0.0006650800000000 ] - [ 0.0018966900000000, -0.0001942600000000, -0.0006832700000000 ] - [ 0.0000366400000000, -0.0005603000000000, -0.0000492300000000 ] - [ 0.0000208900000000, -0.0001235900000000, -0.0004722100000000 ] - [ -0.0014852900000000, 0.0015574100000000, 0.0017676100000000 ] - [ 0.0017113900000000, -0.0011043700000000, -0.0011019100000000 ] - [ -0.0023455100000000, 0.0004916800000000, 0.0010588500000000 ] - [ -0.0015113300000000, 0.0017379900000000, 0.0016914300000000 ] - [ 0.0018483800000000, -0.0013025800000000, -0.0013581100000000 ] - [ -0.0021474400000000, 0.0001469200000000, 0.0006383800000000 ] - [ -0.0007625400000000, -0.0008194100000000, -0.0026644300000000 ] - [ 0.0014086600000000, 0.0003985100000000, 0.0020087700000000 ] - [ -0.0027747500000000, -0.0004085300000000, -0.0009599500000000 ] - [ 0.0094097600000000, 0.0012930600000000, 0.0034421600000000 ] - [ 0.0151945500000000, 0.0018653600000000, 0.0064204400000000 ] - [ -0.0053916500000000, -0.0003861500000000, -0.0010509200000000 ] - [ 0.0018966900000000, -0.0001942600000000, 0.0006832700000000 ] - [ 0.0000366400000000, -0.0005603000000000, 0.0000492300000000 ] - [ 0.0000208900000000, -0.0001235900000000, 0.0004722100000000 ] - [ 0.0018680900000000, -0.0002451900000000, 0.0009922300000000 ] - [ 0.0000527200000000, -0.0005027800000000, -0.0000949000000000 ] - [ 0.0001495400000000, -0.0001665600000000, 0.0006650800000000 ] - [ 0.0102783800000000, -0.0007333400000000, -0.0014625300000000 ] - [ -0.0016223200000000, 0.0030725400000000, 0.0001371900000000 ] - [ -0.0020080400000000, -0.0016131700000000, -0.0008299700000000 ] - [ 0.0034718900000000, 0.0001963200000000, -0.0009337300000000 ] - [ -0.0004269200000000, 0.0008832800000000, -0.0005795800000000 ] - [ -0.0009641500000000, -0.0000300800000000, 0.0001210700000000 ] - [ -0.1110894800000000, 0.0056736100000000, 0.0000000000000000 ] - [ 0.0239654500000000, -0.0011063600000000, 0.0000000000000000 ] - [ 0.0236622500000000, 0.0007114600000000, 0.0000000000000000 ] - [ -0.0083925300000000, 0.0032780600000000, 0.0000000000000000 ] - [ 0.0040089800000000, -0.0025607900000000, 0.0000000000000000 ] - [ 0.0040123400000000, 0.0001085200000000, 0.0000000000000000 ] - [ -0.0059396800000000, -0.0031328900000000, 0.0001954500000000 ] - [ 0.0027575700000000, 0.0027228000000000, 0.0001139600000000 ] - [ 0.0027582600000000, -0.0008786100000000, 0.0004677000000000 ] - [ -0.0059396800000000, -0.0031328900000000, -0.0001954500000000 ] - [ 0.0027575700000000, 0.0027228000000000, -0.0001139600000000 ] - [ 0.0027582600000000, -0.0008786100000000, -0.0004677000000000 ] - [ 0.0004684000000000, 0.0082169200000000, 0.0067216000000000 ] - [ -0.0026065500000000, -0.0107012400000000, -0.0073745200000000 ] - [ 0.0043782600000000, -0.0010310700000000, -0.0002068500000000 ] - [ 0.0004684000000000, 0.0082169200000000, -0.0067216000000000 ] - [ -0.0026065500000000, -0.0107012400000000, 0.0073745200000000 ] - [ 0.0043782600000000, -0.0010310700000000, 0.0002068500000000 ] - [ 0.0003156000000000, -0.0009117700000000, 0.0000000000000000 ] - [ -0.0021904600000000, 0.0014062700000000, 0.0000000000000000 ] - [ 0.0023123800000000, 0.0008635600000000, 0.0000000000000000 ] - [ 0.0000435500000000, -0.0008818400000000, 0.0000000000000000 ] - [ -0.0017527000000000, 0.0013207000000000, 0.0000000000000000 ] - [ 0.0020503600000000, 0.0010517900000000, 0.0000000000000000 ] - [ -0.0010206200000000, 0.0014195700000000, 0.0000000000000000 ] - [ -0.0021939500000000, -0.0021248000000000, 0.0000000000000000 ] - [ 0.0003106400000000, 0.0002820300000000, 0.0000000000000000 ] - [ -0.0010282100000000, -0.0016946400000000, 0.0000000000000000 ] - [ -0.0012406700000000, -0.0011491800000000, 0.0000000000000000 ] - [ -0.0005119200000000, -0.0004084600000000, 0.0000000000000000 ] - [ -0.0011412800000000, 0.0014847800000000, 0.0003265100000000 ] - [ -0.0005006800000000, 0.0006757300000000, -0.0001092700000000 ] - [ -0.0009769300000000, 0.0009208300000000, 0.0001132800000000 ] - [ -0.0011412800000000, 0.0014847800000000, -0.0003265100000000 ] - [ -0.0005006800000000, 0.0006757300000000, 0.0001092700000000 ] - [ -0.0009769300000000, 0.0009208300000000, -0.0001132800000000 ] - [ -0.0037445500000000, -0.0071400900000000, 0.0134374400000000 ] - [ 0.0069479800000000, 0.0061721700000000, -0.0094800800000000 ] - [ 0.0018336900000000, 0.0024166100000000, 0.0004823500000000 ] - [ -0.0037445500000000, -0.0071400900000000, -0.0134374400000000 ] - [ 0.0069479800000000, 0.0061721700000000, 0.0094800800000000 ] - [ 0.0018336900000000, 0.0024166100000000, -0.0004823500000000 ] - [ 0.0042640200000000, -0.0064912000000000, 0.0000000000000000 ] - [ -0.0013096000000000, 0.0020331800000000, 0.0000000000000000 ] - [ 0.0018299300000000, -0.0022669000000000, 0.0000000000000000 ] - [ 0.0033612400000000, -0.0024682400000000, 0.0000000000000000 ] - [ -0.0027177800000000, 0.0014590400000000, 0.0000000000000000 ] - [ 0.0014377700000000, -0.0018639100000000, 0.0000000000000000 ]- atom: 73 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0031957100000000, 0.0003455600000000, 0.0006592900000000 ] - [ 0.0002835600000000, 0.0014927900000000, -0.0004247700000000 ] - [ 0.0014089200000000, -0.0010001400000000, 0.0004970000000000 ] - [ -0.0034624500000000, -0.0025916500000000, -0.0035013400000000 ] - [ 0.0027103900000000, 0.0032183600000000, 0.0043656400000000 ] - [ 0.0006639400000000, -0.0000121300000000, 0.0000389100000000 ] - [ -0.0002260500000000, 0.0006285300000000, 0.0006192100000000 ] - [ 0.0000773300000000, -0.0008938400000000, -0.0004720700000000 ] - [ 0.0006103300000000, 0.0000686600000000, -0.0000973900000000 ] - [ -0.0002064500000000, 0.0001886200000000, 0.0002424000000000 ] - [ -0.0003222900000000, -0.0006762600000000, -0.0000352000000000 ] - [ 0.0009010500000000, 0.0002500800000000, -0.0004203700000000 ] - [ -0.0002064500000000, 0.0001886200000000, -0.0002424000000000 ] - [ -0.0003222900000000, -0.0006762600000000, 0.0000352000000000 ] - [ 0.0009010500000000, 0.0002500800000000, 0.0004203700000000 ] - [ -0.0002260500000000, 0.0006285300000000, -0.0006192100000000 ] - [ 0.0000773300000000, -0.0008938400000000, 0.0004720700000000 ] - [ 0.0006103300000000, 0.0000686600000000, 0.0000973900000000 ] - [ -0.0034624500000000, -0.0025916500000000, 0.0035013400000000 ] - [ 0.0027103900000000, 0.0032183600000000, -0.0043656400000000 ] - [ 0.0006639400000000, -0.0000121300000000, -0.0000389100000000 ] - [ -0.0031957100000000, 0.0003455600000000, -0.0006592900000000 ] - [ 0.0002835600000000, 0.0014927900000000, 0.0004247700000000 ] - [ 0.0014089200000000, -0.0010001400000000, -0.0004970000000000 ] - [ -0.0115026800000000, -0.0018917200000000, 0.0039215200000000 ] - [ -0.0155492800000000, -0.0023885600000000, 0.0065765600000000 ] - [ 0.0040507400000000, -0.0001830600000000, -0.0001181600000000 ] - [ -0.0005677400000000, 0.0002387300000000, -0.0017285200000000 ] - [ -0.0027312900000000, -0.0009632200000000, 0.0029162700000000 ] - [ 0.0014420900000000, -0.0001596100000000, -0.0000478300000000 ] - [ 0.0001462000000000, -0.0009744500000000, 0.0008328500000000 ] - [ -0.0030237900000000, 0.0016670300000000, -0.0020078800000000 ] - [ 0.0010141200000000, 0.0000758900000000, 0.0001440400000000 ] - [ 0.0001858100000000, -0.0011744000000000, 0.0007839600000000 ] - [ -0.0031701800000000, 0.0018649100000000, -0.0022695800000000 ] - [ 0.0008168500000000, 0.0004211900000000, -0.0002761600000000 ] - [ -0.0089541900000000, 0.0012688700000000, -0.0005275000000000 ] - [ 0.0029516000000000, -0.0024761400000000, 0.0010459300000000 ] - [ 0.0033472600000000, 0.0022043300000000, 0.0000749900000000 ] - [ -0.0021301800000000, 0.0003805600000000, -0.0000279300000000 ] - [ 0.0017680300000000, -0.0003091000000000, 0.0003360700000000 ] - [ 0.0022901000000000, 0.0005980400000000, 0.0010331900000000 ] - [ -0.0005221400000000, -0.0003329200000000, 0.0000645000000000 ] - [ 0.0012840500000000, -0.0000708300000000, -0.0010075100000000 ] - [ 0.0011822000000000, -0.0004044900000000, -0.0002486900000000 ] - [ -0.0005520800000000, -0.0003804800000000, -0.0002327800000000 ] - [ 0.0013004300000000, -0.0000108800000000, -0.0008636200000000 ] - [ 0.0013051500000000, -0.0004485700000000, -0.0004397300000000 ] - [ 0.0001462000000000, -0.0009744500000000, -0.0008328500000000 ] - [ -0.0030237900000000, 0.0016670300000000, 0.0020078800000000 ] - [ 0.0010141200000000, 0.0000758900000000, -0.0001440400000000 ] - [ 0.0001858100000000, -0.0011744000000000, -0.0007839600000000 ] - [ -0.0031701800000000, 0.0018649100000000, 0.0022695800000000 ] - [ 0.0008168500000000, 0.0004211900000000, 0.0002761600000000 ] - [ -0.0005677400000000, 0.0002387300000000, 0.0017285200000000 ] - [ -0.0027312900000000, -0.0009632200000000, -0.0029162700000000 ] - [ 0.0014420900000000, -0.0001596100000000, 0.0000478300000000 ] - [ -0.0115026800000000, -0.0018917200000000, -0.0039215200000000 ] - [ -0.0155492800000000, -0.0023885600000000, -0.0065765600000000 ] - [ 0.0040507400000000, -0.0001830600000000, 0.0001181600000000 ] - [ -0.0005520800000000, -0.0003804800000000, 0.0002327800000000 ] - [ 0.0013004300000000, -0.0000108800000000, 0.0008636200000000 ] - [ 0.0013051500000000, -0.0004485700000000, 0.0004397300000000 ] - [ -0.0005221400000000, -0.0003329200000000, -0.0000645000000000 ] - [ 0.0012840500000000, -0.0000708300000000, 0.0010075100000000 ] - [ 0.0011822000000000, -0.0004044900000000, 0.0002486900000000 ] - [ -0.0089541900000000, 0.0012688700000000, 0.0005275000000000 ] - [ 0.0029516000000000, -0.0024761400000000, -0.0010459300000000 ] - [ 0.0033472600000000, 0.0022043300000000, -0.0000749900000000 ] - [ -0.0021301800000000, 0.0003805600000000, 0.0000279300000000 ] - [ 0.0017680300000000, -0.0003091000000000, -0.0003360700000000 ] - [ 0.0022901000000000, 0.0005980400000000, -0.0010331900000000 ] - [ 0.1097003300000000, -0.0047488200000000, 0.0000000000000000 ] - [ -0.0238949100000000, 0.0019639500000000, 0.0000000000000000 ] - [ -0.0241999000000000, 0.0001470500000000, 0.0000000000000000 ] - [ 0.0081330800000000, -0.0024264800000000, 0.0000000000000000 ] - [ -0.0042480100000000, 0.0034237800000000, 0.0000000000000000 ] - [ -0.0042442500000000, 0.0007594300000000, 0.0000000000000000 ] - [ 0.0056794000000000, 0.0022546000000000, -0.0001721200000000 ] - [ -0.0029954400000000, -0.0035799500000000, -0.0001183700000000 ] - [ -0.0029902500000000, 0.0000154700000000, -0.0004601600000000 ] - [ 0.0056794000000000, 0.0022546000000000, 0.0001721200000000 ] - [ -0.0029954400000000, -0.0035799500000000, 0.0001183700000000 ] - [ -0.0029902500000000, 0.0000154700000000, 0.0004601600000000 ] - [ -0.0001565100000000, -0.0091468500000000, -0.0067396000000000 ] - [ 0.0027789200000000, 0.0097491000000000, 0.0073473200000000 ] - [ -0.0041214300000000, 0.0001479200000000, 0.0001963900000000 ] - [ -0.0001565100000000, -0.0091468500000000, 0.0067396000000000 ] - [ 0.0027789200000000, 0.0097491000000000, -0.0073473200000000 ] - [ -0.0041214300000000, 0.0001479200000000, -0.0001963900000000 ] - [ -0.0000488000000000, 0.0018007100000000, 0.0000000000000000 ] - [ 0.0024204400000000, -0.0005231600000000, 0.0000000000000000 ] - [ -0.0020521200000000, 0.0000129400000000, 0.0000000000000000 ] - [ 0.0002239800000000, 0.0017624200000000, 0.0000000000000000 ] - [ 0.0019855400000000, -0.0004400100000000, 0.0000000000000000 ] - [ -0.0017975800000000, -0.0001775900000000, 0.0000000000000000 ] - [ -0.0006733600000000, -0.0034007300000000, 0.0000000000000000 ] - [ 0.0003909500000000, 0.0000396300000000, 0.0000000000000000 ] - [ -0.0021024600000000, -0.0023614400000000, 0.0000000000000000 ] - [ -0.0007540100000000, -0.0003761100000000, 0.0000000000000000 ] - [ -0.0005484900000000, -0.0009262500000000, 0.0000000000000000 ] - [ -0.0012753900000000, -0.0016590600000000, 0.0000000000000000 ] - [ -0.0006540400000000, 0.0005967400000000, -0.0003162200000000 ] - [ -0.0012837500000000, 0.0013951500000000, 0.0001123100000000 ] - [ -0.0008071400000000, 0.0011467700000000, -0.0001135000000000 ] - [ -0.0006540400000000, 0.0005967400000000, 0.0003162200000000 ] - [ -0.0012837500000000, 0.0013951500000000, -0.0001123100000000 ] - [ -0.0008071400000000, 0.0011467700000000, 0.0001135000000000 ] - [ 0.0055873800000000, 0.0092922500000000, -0.0134647200000000 ] - [ -0.0050908900000000, -0.0041128600000000, 0.0093999000000000 ] - [ -0.0000344000000000, -0.0003425800000000, -0.0004882500000000 ] - [ 0.0055873800000000, 0.0092922500000000, 0.0134647200000000 ] - [ -0.0050908900000000, -0.0041128600000000, -0.0093999000000000 ] - [ -0.0000344000000000, -0.0003425800000000, 0.0004882500000000 ] - [ -0.0024116200000000, 0.0043770600000000, 0.0000000000000000 ] - [ 0.0030780400000000, -0.0040929600000000, 0.0000000000000000 ] - [ -0.0000358200000000, 0.0001969400000000, 0.0000000000000000 ] - [ -0.0015829100000000, 0.0004039100000000, 0.0000000000000000 ] - [ 0.0045116100000000, -0.0035186900000000, 0.0000000000000000 ] - [ 0.0003546800000000, -0.0002075500000000, 0.0000000000000000 ]- atom: 73 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0018312700000000, 0.0063538400000000, -0.0017029500000000 ] - [ -0.0002975700000000, 0.0003930900000000, 0.0004536100000000 ] - [ 0.0005523000000000, 0.0003908900000000, 0.0001118900000000 ] - [ 0.0000149400000000, 0.0002445600000000, -0.0003976200000000 ] - [ 0.0000235000000000, 0.0003950300000000, 0.0005004400000000 ] - [ 0.0002677700000000, 0.0000605600000000, -0.0000378700000000 ] - [ -0.0000976900000000, -0.0005895900000000, -0.0001410100000000 ] - [ 0.0003937400000000, -0.0004635600000000, -0.0002112600000000 ] - [ 0.0002462500000000, -0.0002526700000000, 0.0001674500000000 ] - [ -0.0019780000000000, -0.0033754900000000, 0.0035514300000000 ] - [ 0.0013243200000000, -0.0011200600000000, 0.0002740700000000 ] - [ 0.0002394500000000, -0.0003348800000000, 0.0002258400000000 ] - [ -0.0019780000000000, -0.0033754900000000, -0.0035514300000000 ] - [ 0.0013243200000000, -0.0011200600000000, -0.0002740700000000 ] - [ 0.0002394500000000, -0.0003348800000000, -0.0002258400000000 ] - [ -0.0000976900000000, -0.0005895900000000, 0.0001410100000000 ] - [ 0.0003937400000000, -0.0004635600000000, 0.0002112600000000 ] - [ 0.0002462500000000, -0.0002526700000000, -0.0001674500000000 ] - [ 0.0000149400000000, 0.0002445600000000, 0.0003976200000000 ] - [ 0.0000235000000000, 0.0003950300000000, -0.0005004400000000 ] - [ 0.0002677700000000, 0.0000605600000000, 0.0000378700000000 ] - [ 0.0018312700000000, 0.0063538400000000, 0.0017029500000000 ] - [ -0.0002975700000000, 0.0003930900000000, -0.0004536100000000 ] - [ 0.0005523000000000, 0.0003908900000000, -0.0001118900000000 ] - [ -0.0005635900000000, 0.0074636500000000, 0.0012794300000000 ] - [ -0.0006162500000000, 0.0069569900000000, 0.0008380500000000 ] - [ -0.0004050200000000, 0.0006166600000000, 0.0002823100000000 ] - [ 0.0010962300000000, 0.0047959000000000, -0.0028255100000000 ] - [ -0.0006485400000000, 0.0014002900000000, 0.0005361100000000 ] - [ -0.0000678500000000, 0.0005465500000000, 0.0003882600000000 ] - [ 0.0019871900000000, -0.0045753200000000, 0.0033340300000000 ] - [ -0.0015917400000000, -0.0012513600000000, -0.0003120400000000 ] - [ -0.0004899600000000, -0.0003537000000000, -0.0004504100000000 ] - [ -0.0002166800000000, -0.0011305600000000, -0.0009453900000000 ] - [ -0.0013557400000000, -0.0004343000000000, -0.0013267200000000 ] - [ -0.0001869100000000, -0.0002706200000000, -0.0007337600000000 ] - [ -0.0011560700000000, 0.0108579500000000, -0.0057905300000000 ] - [ 0.0015775900000000, 0.0013206100000000, 0.0004779000000000 ] - [ -0.0006524900000000, 0.0010934900000000, 0.0003069400000000 ] - [ 0.0001763200000000, 0.0016029200000000, -0.0017563700000000 ] - [ 0.0017001400000000, 0.0008769600000000, -0.0001632400000000 ] - [ 0.0000162100000000, 0.0011245400000000, -0.0006507800000000 ] - [ 0.0019300100000000, -0.0034570600000000, -0.0017468400000000 ] - [ 0.0012483500000000, -0.0014140400000000, -0.0009427100000000 ] - [ 0.0007784700000000, -0.0012806700000000, -0.0004375100000000 ] - [ 0.0008849900000000, -0.0030757900000000, -0.0006469200000000 ] - [ 0.0009032000000000, -0.0013903200000000, -0.0007289700000000 ] - [ 0.0009114200000000, -0.0017247800000000, -0.0005523900000000 ] - [ 0.0019871900000000, -0.0045753200000000, -0.0033340300000000 ] - [ -0.0015917400000000, -0.0012513600000000, 0.0003120400000000 ] - [ -0.0004899600000000, -0.0003537000000000, 0.0004504100000000 ] - [ -0.0002166800000000, -0.0011305600000000, 0.0009453900000000 ] - [ -0.0013557400000000, -0.0004343000000000, 0.0013267200000000 ] - [ -0.0001869100000000, -0.0002706200000000, 0.0007337600000000 ] - [ 0.0010962300000000, 0.0047959000000000, 0.0028255100000000 ] - [ -0.0006485400000000, 0.0014002900000000, -0.0005361100000000 ] - [ -0.0000678500000000, 0.0005465500000000, -0.0003882600000000 ] - [ -0.0005635900000000, 0.0074636500000000, -0.0012794300000000 ] - [ -0.0006162500000000, 0.0069569900000000, -0.0008380500000000 ] - [ -0.0004050200000000, 0.0006166600000000, -0.0002823100000000 ] - [ 0.0008849900000000, -0.0030757900000000, 0.0006469200000000 ] - [ 0.0009032000000000, -0.0013903200000000, 0.0007289700000000 ] - [ 0.0009114200000000, -0.0017247800000000, 0.0005523900000000 ] - [ 0.0019300100000000, -0.0034570600000000, 0.0017468400000000 ] - [ 0.0012483500000000, -0.0014140400000000, 0.0009427100000000 ] - [ 0.0007784700000000, -0.0012806700000000, 0.0004375100000000 ] - [ -0.0011560700000000, 0.0108579500000000, 0.0057905300000000 ] - [ 0.0015775900000000, 0.0013206100000000, -0.0004779000000000 ] - [ -0.0006524900000000, 0.0010934900000000, -0.0003069400000000 ] - [ 0.0001763200000000, 0.0016029200000000, 0.0017563700000000 ] - [ 0.0017001400000000, 0.0008769600000000, 0.0001632400000000 ] - [ 0.0000162100000000, 0.0011245400000000, 0.0006507800000000 ] - [ 0.0051365400000000, -0.0900434100000000, 0.0000000000000000 ] - [ 0.0001115200000000, -0.0037447300000000, 0.0000000000000000 ] - [ -0.0016176300000000, -0.0037457600000000, 0.0000000000000000 ] - [ 0.0027454500000000, -0.0031581500000000, 0.0000000000000000 ] - [ -0.0004553300000000, -0.0009451000000000, 0.0000000000000000 ] - [ -0.0031219400000000, -0.0009516500000000, 0.0000000000000000 ] - [ 0.0025843100000000, 0.0069240200000000, -0.0046189900000000 ] - [ 0.0003237000000000, 0.0011060100000000, -0.0012232500000000 ] - [ -0.0032853100000000, 0.0011094600000000, -0.0016472400000000 ] - [ 0.0025843100000000, 0.0069240200000000, 0.0046189900000000 ] - [ 0.0003237000000000, 0.0011060100000000, 0.0012232500000000 ] - [ -0.0032853100000000, 0.0011094600000000, 0.0016472400000000 ] - [ 0.0087812700000000, -0.0047969100000000, 0.0087021200000000 ] - [ -0.0100638400000000, -0.0013367100000000, 0.0097399800000000 ] - [ -0.0004693800000000, -0.0015494800000000, 0.0005978600000000 ] - [ 0.0087812700000000, -0.0047969100000000, -0.0087021200000000 ] - [ -0.0100638400000000, -0.0013367100000000, -0.0097399800000000 ] - [ -0.0004693800000000, -0.0015494800000000, -0.0005978600000000 ] - [ 0.0014689700000000, 0.0104066300000000, 0.0000000000000000 ] - [ -0.0008325200000000, 0.0050650700000000, 0.0000000000000000 ] - [ -0.0003059400000000, 0.0022023200000000, 0.0000000000000000 ] - [ 0.0014379000000000, 0.0034919100000000, 0.0000000000000000 ] - [ -0.0007471700000000, 0.0020596700000000, 0.0000000000000000 ] - [ -0.0004958200000000, 0.0015912000000000, 0.0000000000000000 ] - [ 0.0115452000000000, 0.0219022500000000, 0.0000000000000000 ] - [ -0.0016722500000000, -0.0017640500000000, 0.0000000000000000 ] - [ -0.0001640800000000, -0.0004424000000000, 0.0000000000000000 ] - [ -0.0005384800000000, -0.0006027700000000, 0.0000000000000000 ] - [ -0.0009362800000000, -0.0011889700000000, 0.0000000000000000 ] - [ -0.0010053400000000, -0.0006545900000000, 0.0000000000000000 ] - [ -0.0033373700000000, 0.0032976300000000, 0.0018047800000000 ] - [ -0.0015772700000000, 0.0019797100000000, 0.0006464800000000 ] - [ -0.0010815500000000, 0.0014072800000000, 0.0000950200000000 ] - [ -0.0033373700000000, 0.0032976300000000, -0.0018047800000000 ] - [ -0.0015772700000000, 0.0019797100000000, -0.0006464800000000 ] - [ -0.0010815500000000, 0.0014072800000000, -0.0000950200000000 ] - [ -0.0050746500000000, -0.0046198200000000, -0.0114359400000000 ] - [ 0.0016333200000000, 0.0013975200000000, -0.0009684000000000 ] - [ 0.0005061600000000, 0.0004059700000000, -0.0001212300000000 ] - [ -0.0050746500000000, -0.0046198200000000, 0.0114359400000000 ] - [ 0.0016333200000000, 0.0013975200000000, 0.0009684000000000 ] - [ 0.0005061600000000, 0.0004059700000000, 0.0001212300000000 ] - [ -0.0093405900000000, 0.0141656500000000, 0.0000000000000000 ] - [ 0.0022151100000000, -0.0011351700000000, 0.0000000000000000 ] - [ 0.0007222000000000, -0.0006776100000000, 0.0000000000000000 ] - [ 0.0003833300000000, -0.0002918200000000, 0.0000000000000000 ] - [ 0.0012795600000000, -0.0014307200000000, 0.0000000000000000 ] - [ 0.0007496500000000, -0.0007565700000000, 0.0000000000000000 ]- atom: 73 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0022111100000000, -0.0057852200000000, 0.0013145800000000 ] - [ 0.0000130000000000, -0.0003788200000000, -0.0004481500000000 ] - [ -0.0008351500000000, -0.0003801600000000, -0.0001106700000000 ] - [ -0.0002917900000000, -0.0002256000000000, 0.0004152500000000 ] - [ -0.0002918400000000, -0.0003707800000000, -0.0004715900000000 ] - [ -0.0005516800000000, -0.0000553000000000, 0.0000412800000000 ] - [ 0.0003881600000000, 0.0005846000000000, 0.0001433600000000 ] - [ -0.0001056900000000, 0.0004568500000000, 0.0002105800000000 ] - [ 0.0000441700000000, 0.0002502000000000, -0.0001652300000000 ] - [ 0.0022752500000000, 0.0033853300000000, -0.0035881900000000 ] - [ -0.0010495000000000, 0.0011197000000000, -0.0002791300000000 ] - [ 0.0000502000000000, 0.0003328400000000, -0.0002252400000000 ] - [ 0.0022752500000000, 0.0033853300000000, 0.0035881900000000 ] - [ -0.0010495000000000, 0.0011197000000000, 0.0002791300000000 ] - [ 0.0000502000000000, 0.0003328400000000, 0.0002252400000000 ] - [ 0.0003881600000000, 0.0005846000000000, -0.0001433600000000 ] - [ -0.0001056900000000, 0.0004568500000000, -0.0002105800000000 ] - [ 0.0000441700000000, 0.0002502000000000, 0.0001652300000000 ] - [ -0.0002917900000000, -0.0002256000000000, -0.0004152500000000 ] - [ -0.0002918400000000, -0.0003707800000000, 0.0004715900000000 ] - [ -0.0005516800000000, -0.0000553000000000, -0.0000412800000000 ] - [ -0.0022111100000000, -0.0057852200000000, -0.0013145800000000 ] - [ 0.0000130000000000, -0.0003788200000000, 0.0004481500000000 ] - [ -0.0008351500000000, -0.0003801600000000, 0.0001106700000000 ] - [ -0.0007401400000000, -0.0080658900000000, -0.0003936700000000 ] - [ -0.0007163900000000, -0.0075833800000000, 0.0000846700000000 ] - [ -0.0009138000000000, -0.0011851300000000, 0.0006157700000000 ] - [ -0.0024150700000000, -0.0053523000000000, 0.0037167700000000 ] - [ -0.0006808300000000, -0.0019765800000000, 0.0003838100000000 ] - [ -0.0012512700000000, -0.0011172000000000, 0.0005234500000000 ] - [ -0.0033030200000000, 0.0051354900000000, -0.0042121900000000 ] - [ 0.0002514300000000, 0.0018272100000000, -0.0006000000000000 ] - [ -0.0008350200000000, 0.0009284600000000, -0.0004627000000000 ] - [ -0.0011147200000000, 0.0017109600000000, 0.0000204400000000 ] - [ 0.0000134300000000, 0.0010208000000000, 0.0003981900000000 ] - [ -0.0011347500000000, 0.0008454600000000, -0.0001823600000000 ] - [ 0.0024689400000000, -0.0111883300000000, 0.0073795400000000 ] - [ -0.0002411100000000, -0.0007762100000000, 0.0004327400000000 ] - [ 0.0019891900000000, -0.0005402200000000, 0.0006044700000000 ] - [ 0.0011463100000000, -0.0010396700000000, 0.0026694000000000 ] - [ -0.0003675400000000, -0.0003152500000000, 0.0010758400000000 ] - [ 0.0013223500000000, -0.0005575000000000, 0.0015648900000000 ] - [ -0.0006119800000000, 0.0029029200000000, 0.0008497800000000 ] - [ 0.0000817500000000, 0.0008518600000000, 0.0000312000000000 ] - [ 0.0005564700000000, 0.0007140400000000, -0.0004742900000000 ] - [ 0.0004399500000000, 0.0025122300000000, -0.0002743200000000 ] - [ 0.0004266000000000, 0.0008245100000000, -0.0001895700000000 ] - [ 0.0004357800000000, 0.0011567800000000, -0.0003673000000000 ] - [ -0.0033030200000000, 0.0051354900000000, 0.0042121900000000 ] - [ 0.0002514300000000, 0.0018272100000000, 0.0006000000000000 ] - [ -0.0008350200000000, 0.0009284600000000, 0.0004627000000000 ] - [ -0.0011147200000000, 0.0017109600000000, -0.0000204400000000 ] - [ 0.0000134300000000, 0.0010208000000000, -0.0003981900000000 ] - [ -0.0011347500000000, 0.0008454600000000, 0.0001823600000000 ] - [ -0.0024150700000000, -0.0053523000000000, -0.0037167700000000 ] - [ -0.0006808300000000, -0.0019765800000000, -0.0003838100000000 ] - [ -0.0012512700000000, -0.0011172000000000, -0.0005234500000000 ] - [ -0.0007401400000000, -0.0080658900000000, 0.0003936700000000 ] - [ -0.0007163900000000, -0.0075833800000000, -0.0000846700000000 ] - [ -0.0009138000000000, -0.0011851300000000, -0.0006157700000000 ] - [ 0.0004399500000000, 0.0025122300000000, 0.0002743200000000 ] - [ 0.0004266000000000, 0.0008245100000000, 0.0001895700000000 ] - [ 0.0004357800000000, 0.0011567800000000, 0.0003673000000000 ] - [ -0.0006119800000000, 0.0029029200000000, -0.0008497800000000 ] - [ 0.0000817500000000, 0.0008518600000000, -0.0000312000000000 ] - [ 0.0005564700000000, 0.0007140400000000, 0.0004742900000000 ] - [ 0.0024689400000000, -0.0111883300000000, -0.0073795400000000 ] - [ -0.0002411100000000, -0.0007762100000000, -0.0004327400000000 ] - [ 0.0019891900000000, -0.0005402200000000, -0.0006044700000000 ] - [ 0.0011463100000000, -0.0010396700000000, -0.0026694000000000 ] - [ -0.0003675400000000, -0.0003152500000000, -0.0010758400000000 ] - [ 0.0013223500000000, -0.0005575000000000, -0.0015648900000000 ] - [ -0.0052897500000000, 0.0918552000000000, 0.0000000000000000 ] - [ -0.0004619300000000, 0.0046375900000000, 0.0000000000000000 ] - [ 0.0014424500000000, 0.0046356800000000, 0.0000000000000000 ] - [ -0.0029673900000000, 0.0040592900000000, 0.0000000000000000 ] - [ 0.0001871700000000, 0.0018512700000000, 0.0000000000000000 ] - [ 0.0028565300000000, 0.0018445700000000, 0.0000000000000000 ] - [ -0.0028094200000000, -0.0078102500000000, 0.0045770000000000 ] - [ -0.0005801100000000, -0.0020089700000000, 0.0012077800000000 ] - [ 0.0030105500000000, -0.0020049300000000, 0.0016271200000000 ] - [ -0.0028094200000000, -0.0078102500000000, -0.0045770000000000 ] - [ -0.0005801100000000, -0.0020089700000000, -0.0012077800000000 ] - [ 0.0030105500000000, -0.0020049300000000, -0.0016271200000000 ] - [ -0.0085717200000000, 0.0039661500000000, -0.0087358100000000 ] - [ 0.0103951100000000, 0.0005123300000000, -0.0097948200000000 ] - [ 0.0007174300000000, 0.0006781900000000, -0.0005953500000000 ] - [ -0.0085717200000000, 0.0039661500000000, 0.0087358100000000 ] - [ 0.0103951100000000, 0.0005123300000000, 0.0097948200000000 ] - [ 0.0007174300000000, 0.0006781900000000, 0.0005953500000000 ] - [ -0.0012343300000000, -0.0095314500000000, 0.0000000000000000 ] - [ 0.0011125500000000, -0.0041874700000000, 0.0000000000000000 ] - [ 0.0005545100000000, -0.0013211600000000, 0.0000000000000000 ] - [ -0.0011928100000000, -0.0026187800000000, 0.0000000000000000 ] - [ 0.0010228000000000, -0.0011884200000000, 0.0000000000000000 ] - [ 0.0007475000000000, -0.0007122400000000, 0.0000000000000000 ] - [ -0.0134440600000000, -0.0243195500000000, 0.0000000000000000 ] - [ -0.0001028400000000, -0.0002864600000000, 0.0000000000000000 ] - [ -0.0016237400000000, -0.0016260900000000, 0.0000000000000000 ] - [ -0.0012428400000000, -0.0014608100000000, 0.0000000000000000 ] - [ -0.0008464000000000, -0.0008768700000000, 0.0000000000000000 ] - [ -0.0007796100000000, -0.0014154500000000, 0.0000000000000000 ] - [ 0.0015627900000000, -0.0012330500000000, -0.0018268700000000 ] - [ -0.0002096200000000, 0.0000903400000000, -0.0006541200000000 ] - [ -0.0007095700000000, 0.0006686800000000, -0.0001000600000000 ] - [ 0.0015627900000000, -0.0012330500000000, 0.0018268700000000 ] - [ -0.0002096200000000, 0.0000903400000000, 0.0006541200000000 ] - [ -0.0007095700000000, 0.0006686800000000, 0.0001000600000000 ] - [ 0.0068243000000000, 0.0066049200000000, 0.0114304000000000 ] - [ 0.0001202500000000, 0.0006336000000000, 0.0010157800000000 ] - [ 0.0012833600000000, 0.0016586100000000, 0.0001235200000000 ] - [ 0.0068243000000000, 0.0066049200000000, -0.0114304000000000 ] - [ 0.0001202500000000, 0.0006336000000000, -0.0010157800000000 ] - [ 0.0012833600000000, 0.0016586100000000, -0.0001235200000000 ] - [ 0.0110459000000000, -0.0160624000000000, 0.0000000000000000 ] - [ -0.0004084700000000, -0.0009637300000000, 0.0000000000000000 ] - [ 0.0010720400000000, -0.0013957900000000, 0.0000000000000000 ] - [ 0.0014255000000000, -0.0017895000000000, 0.0000000000000000 ] - [ 0.0005359700000000, -0.0006564200000000, 0.0000000000000000 ] - [ 0.0010433700000000, -0.0013156400000000, 0.0000000000000000 ]- atom: 73 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0017617900000000, -0.0015211200000000, 0.0043445900000000 ] - [ 0.0000954300000000, 0.0006980000000000, 0.0007515000000000 ] - [ -0.0009223400000000, 0.0004848600000000, 0.0005340700000000 ] - [ -0.0008041900000000, -0.0017640200000000, -0.0032057000000000 ] - [ -0.0016754700000000, -0.0022611600000000, -0.0037864800000000 ] - [ 0.0003748100000000, -0.0002485700000000, -0.0004223800000000 ] - [ 0.0006384400000000, -0.0005031700000000, -0.0009666700000000 ] - [ 0.0005471500000000, -0.0008293900000000, -0.0008618000000000 ] - [ 0.0003013500000000, 0.0000594000000000, -0.0002928200000000 ] - [ -0.0015340500000000, -0.0009509300000000, 0.0036121600000000 ] - [ -0.0005978600000000, 0.0007596300000000, 0.0007360000000000 ] - [ -0.0000775200000000, -0.0000683200000000, 0.0003815400000000 ] - [ 0.0018200400000000, 0.0009559000000000, 0.0036093900000000 ] - [ 0.0008861000000000, -0.0007572100000000, 0.0007341500000000 ] - [ 0.0003652500000000, 0.0000681000000000, 0.0003798300000000 ] - [ -0.0003497600000000, 0.0005046300000000, -0.0009628600000000 ] - [ -0.0002592500000000, 0.0008312400000000, -0.0008613500000000 ] - [ -0.0000134000000000, -0.0000588400000000, -0.0002923300000000 ] - [ 0.0005282800000000, 0.0017608700000000, -0.0032045900000000 ] - [ 0.0013924300000000, 0.0022702500000000, -0.0037962000000000 ] - [ -0.0006528900000000, 0.0002472700000000, -0.0004223900000000 ] - [ 0.0014248400000000, 0.0017818300000000, 0.0045248600000000 ] - [ -0.0003794100000000, -0.0007007700000000, 0.0007520100000000 ] - [ 0.0006404900000000, -0.0004843500000000, 0.0005384100000000 ] - [ 0.0002201300000000, 0.0020183400000000, 0.0062223700000000 ] - [ -0.0066070100000000, -0.0006790700000000, 0.0124539900000000 ] - [ -0.0004923500000000, -0.0003687700000000, 0.0012898700000000 ] - [ 0.0007154500000000, 0.0012399600000000, -0.0039472700000000 ] - [ -0.0010158900000000, -0.0004531000000000, -0.0023654600000000 ] - [ -0.0009177200000000, -0.0002132400000000, -0.0001257800000000 ] - [ 0.0003848600000000, -0.0011706000000000, 0.0028717300000000 ] - [ 0.0002291300000000, 0.0003562100000000, 0.0006488400000000 ] - [ -0.0002527100000000, 0.0001847300000000, -0.0000204600000000 ] - [ -0.0012502700000000, 0.0007806800000000, -0.0019940400000000 ] - [ -0.0017025700000000, 0.0006460000000000, -0.0018420600000000 ] - [ -0.0011260500000000, 0.0002770700000000, -0.0007678200000000 ] - [ 0.0024980300000000, -0.0004865000000000, 0.0119922900000000 ] - [ -0.0010072900000000, 0.0016180500000000, 0.0019108700000000 ] - [ 0.0024865100000000, 0.0009684100000000, 0.0018586300000000 ] - [ -0.0001252300000000, -0.0004078800000000, -0.0025114400000000 ] - [ 0.0016118800000000, -0.0000669200000000, -0.0008903900000000 ] - [ -0.0008049200000000, -0.0000811400000000, -0.0009083200000000 ] - [ 0.0003426200000000, 0.0003981800000000, -0.0004286800000000 ] - [ 0.0007817100000000, -0.0002860700000000, -0.0007658100000000 ] - [ 0.0006864100000000, -0.0002630700000000, -0.0004044300000000 ] - [ 0.0007564800000000, -0.0005796800000000, -0.0002747000000000 ] - [ 0.0005541300000000, -0.0003637100000000, -0.0002066300000000 ] - [ 0.0005264700000000, -0.0003165800000000, -0.0005107000000000 ] - [ -0.0017208400000000, 0.0017418600000000, 0.0037993300000000 ] - [ -0.0015562200000000, 0.0002126800000000, 0.0015637000000000 ] - [ -0.0010735900000000, 0.0003837800000000, 0.0008935700000000 ] - [ -0.0000749500000000, -0.0002190400000000, -0.0010863900000000 ] - [ 0.0003708000000000, -0.0000744000000000, -0.0009251600000000 ] - [ -0.0002001700000000, 0.0002903200000000, 0.0001433200000000 ] - [ -0.0020369800000000, -0.0018057300000000, -0.0048629000000000 ] - [ -0.0003305300000000, -0.0001247400000000, -0.0032786800000000 ] - [ -0.0004088900000000, -0.0003555100000000, -0.0010433800000000 ] - [ -0.0018985200000000, -0.0026155700000000, 0.0055741500000000 ] - [ 0.0058893300000000, 0.0000902100000000, 0.0119279800000000 ] - [ -0.0008381500000000, -0.0001977800000000, 0.0003800500000000 ] - [ 0.0005748100000000, 0.0000123900000000, 0.0006362900000000 ] - [ 0.0007784500000000, -0.0002038500000000, 0.0007054900000000 ] - [ 0.0008045100000000, -0.0002515100000000, 0.0004009500000000 ] - [ 0.0009875900000000, -0.0009644500000000, 0.0004878000000000 ] - [ 0.0005514800000000, -0.0002823200000000, 0.0001484300000000 ] - [ 0.0006474700000000, -0.0003061700000000, 0.0005101500000000 ] - [ -0.0011653400000000, 0.0006933900000000, 0.0107966000000000 ] - [ 0.0023356400000000, -0.0010495300000000, 0.0009955300000000 ] - [ -0.0011534400000000, -0.0004036300000000, 0.0009421500000000 ] - [ 0.0014612900000000, 0.0009872800000000, -0.0034324400000000 ] - [ -0.0002806200000000, 0.0006376100000000, -0.0018029700000000 ] - [ 0.0021403400000000, 0.0006534400000000, -0.0018205800000000 ] - [ -0.0004267200000000, 0.0005933100000000, -0.1033301800000000 ] - [ -0.0001352800000000, 0.0004431900000000, -0.0108151100000000 ] - [ -0.0001024600000000, 0.0004430700000000, -0.0108144300000000 ] - [ -0.0001191100000000, 0.0004408600000000, 0.0087966500000000 ] - [ -0.0001222600000000, 0.0004452700000000, 0.0044758900000000 ] - [ -0.0001365900000000, 0.0004422700000000, 0.0044749100000000 ] - [ -0.0003063200000000, -0.0050398600000000, 0.0009233800000000 ] - [ -0.0005922000000000, -0.0020803000000000, -0.0001834300000000 ] - [ -0.0002427100000000, -0.0016561100000000, -0.0001799700000000 ] - [ 0.0000606600000000, 0.0041557700000000, 0.0009064700000000 ] - [ 0.0003367300000000, 0.0011925500000000, -0.0001853600000000 ] - [ -0.0000098800000000, 0.0007738700000000, -0.0001887900000000 ] - [ 0.0068300200000000, 0.0082473700000000, 0.0060947300000000 ] - [ -0.0071981400000000, 0.0092769300000000, 0.0092109000000000 ] - [ -0.0000742000000000, 0.0001529200000000, 0.0002079900000000 ] - [ -0.0066303400000000, -0.0091899800000000, 0.0061114300000000 ] - [ 0.0075225900000000, -0.0102586800000000, 0.0092607200000000 ] - [ 0.0003307700000000, -0.0010411700000000, 0.0002039500000000 ] - [ 0.0001299600000000, 0.0004414600000000, 0.0009242800000000 ] - [ 0.0001264400000000, 0.0004437200000000, -0.0005428600000000 ] - [ 0.0001277200000000, 0.0004444600000000, -0.0000158800000000 ] - [ 0.0001278500000000, 0.0004470700000000, -0.0001974900000000 ] - [ 0.0001278200000000, 0.0004430500000000, 0.0002520500000000 ] - [ 0.0001265400000000, 0.0004447300000000, 0.0001131600000000 ] - [ -0.0008853700000000, -0.0010151800000000, -0.0148885200000000 ] - [ -0.0008936400000000, -0.0010357600000000, -0.0021280200000000 ] - [ -0.0008922700000000, -0.0010347100000000, -0.0013196000000000 ] - [ -0.0008974000000000, -0.0010370900000000, 0.0021481300000000 ] - [ -0.0008940600000000, -0.0010356100000000, 0.0013158000000000 ] - [ -0.0008943300000000, -0.0010357100000000, 0.0009674100000000 ] - [ -0.0001924300000000, 0.0010728700000000, -0.0002355600000000 ] - [ -0.0010138600000000, 0.0012849500000000, 0.0001547000000000 ] - [ -0.0008150500000000, 0.0011024700000000, -0.0000446100000000 ] - [ -0.0015923700000000, 0.0009979600000000, -0.0002394400000000 ] - [ -0.0007727100000000, 0.0007850800000000, 0.0001533700000000 ] - [ -0.0009719600000000, 0.0009684900000000, -0.0000462200000000 ] - [ 0.0042935000000000, -0.0038438200000000, 0.0182791300000000 ] - [ -0.0047121200000000, -0.0034810300000000, 0.0079348000000000 ] - [ 0.0009300900000000, 0.0013064900000000, 0.0001020500000000 ] - [ -0.0026320600000000, 0.0060172100000000, 0.0184503400000000 ] - [ 0.0065525100000000, 0.0055642000000000, 0.0079454300000000 ] - [ 0.0008608300000000, 0.0007615600000000, 0.0000969500000000 ] - [ 0.0009160100000000, -0.0010526700000000, -0.0121805200000000 ] - [ 0.0008932600000000, -0.0010354700000000, -0.0027530400000000 ] - [ 0.0008956500000000, -0.0010343300000000, -0.0012416600000000 ] - [ 0.0008889900000000, -0.0010317100000000, 0.0036186200000000 ] - [ 0.0009008000000000, -0.0010352000000000, 0.0026599800000000 ] - [ 0.0008951500000000, -0.0010330000000000, 0.0009869500000000 ]- atom: 97 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0001383700000000, -0.0011353800000000, 0.0004662700000000 ] - [ -0.0001530900000000, -0.0002824400000000, -0.0000793400000000 ] - [ -0.0000990200000000, -0.0001887800000000, -0.0000233700000000 ] - [ -0.0002208700000000, -0.0005191300000000, -0.0002029400000000 ] - [ -0.0002664600000000, -0.0003643800000000, -0.0003715300000000 ] - [ -0.0001348700000000, -0.0001850200000000, -0.0000392300000000 ] - [ 0.0002051500000000, 0.0007958200000000, -0.0005192300000000 ] - [ 0.0003133800000000, 0.0004965600000000, 0.0002857700000000 ] - [ 0.0000384300000000, 0.0002555600000000, -0.0002569900000000 ] - [ 0.0630774600000000, 0.0299886300000000, -0.0332904000000000 ] - [ -0.0004220900000000, 0.0007030200000000, -0.0002855900000000 ] - [ -0.0001379000000000, 0.0000884500000000, 0.0000259800000000 ] - [ 0.0630774600000000, 0.0299886300000000, 0.0332904000000000 ] - [ -0.0004220900000000, 0.0007030200000000, 0.0002855900000000 ] - [ -0.0001379000000000, 0.0000884500000000, -0.0000259800000000 ] - [ 0.0002051500000000, 0.0007958200000000, 0.0005192300000000 ] - [ 0.0003133800000000, 0.0004965600000000, -0.0002857700000000 ] - [ 0.0000384300000000, 0.0002555600000000, 0.0002569900000000 ] - [ -0.0002208700000000, -0.0005191300000000, 0.0002029400000000 ] - [ -0.0002664600000000, -0.0003643800000000, 0.0003715300000000 ] - [ -0.0001348700000000, -0.0001850200000000, 0.0000392300000000 ] - [ 0.0001383700000000, -0.0011353800000000, -0.0004662700000000 ] - [ -0.0001530900000000, -0.0002824400000000, 0.0000793400000000 ] - [ -0.0000990200000000, -0.0001887800000000, 0.0000233700000000 ] - [ 0.0013998900000000, -0.0013628700000000, 0.0009568100000000 ] - [ -0.0022469700000000, -0.0008753500000000, 0.0011806200000000 ] - [ -0.0009403900000000, -0.0002434000000000, 0.0006786200000000 ] - [ -0.0004611200000000, -0.0002653400000000, 0.0004375700000000 ] - [ -0.0008964500000000, -0.0006702700000000, 0.0002340900000000 ] - [ -0.0007194400000000, -0.0002708000000000, 0.0005304000000000 ] - [ -0.0005833200000000, -0.0009963000000000, -0.0006757200000000 ] - [ -0.0002304000000000, 0.0000068300000000, -0.0001503700000000 ] - [ -0.0007626400000000, 0.0000766800000000, -0.0003711100000000 ] - [ -0.0007535700000000, -0.0004255400000000, -0.0002555200000000 ] - [ 0.0000168300000000, -0.0004361800000000, -0.0003217600000000 ] - [ -0.0007589500000000, 0.0001403300000000, -0.0003613600000000 ] - [ 0.0464869400000000, 0.0382001400000000, 0.0355595900000000 ] - [ -0.0000792400000000, 0.0001393700000000, 0.0002651400000000 ] - [ 0.0006825800000000, 0.0010559400000000, 0.0008806900000000 ] - [ 0.0017732000000000, 0.0014071100000000, 0.0028369400000000 ] - [ 0.0006620600000000, 0.0004584300000000, 0.0005506600000000 ] - [ 0.0011734400000000, 0.0006068300000000, 0.0009660600000000 ] - [ 0.0048364700000000, -0.0029201500000000, -0.0031734200000000 ] - [ 0.0008490200000000, 0.0000866600000000, 0.0004020200000000 ] - [ 0.0002007500000000, -0.0003501500000000, -0.0003714500000000 ] - [ 0.0014333500000000, -0.0006396600000000, -0.0003169500000000 ] - [ 0.0005731500000000, -0.0001164300000000, -0.0003715100000000 ] - [ -0.0004328800000000, -0.0003529300000000, 0.0001578800000000 ] - [ -0.0005833200000000, -0.0009963000000000, 0.0006757200000000 ] - [ -0.0002304000000000, 0.0000068300000000, 0.0001503700000000 ] - [ -0.0007626400000000, 0.0000766800000000, 0.0003711100000000 ] - [ -0.0007535700000000, -0.0004255400000000, 0.0002555200000000 ] - [ 0.0000168300000000, -0.0004361800000000, 0.0003217600000000 ] - [ -0.0007589500000000, 0.0001403300000000, 0.0003613600000000 ] - [ -0.0004611200000000, -0.0002653400000000, -0.0004375700000000 ] - [ -0.0008964500000000, -0.0006702700000000, -0.0002340900000000 ] - [ -0.0007194400000000, -0.0002708000000000, -0.0005304000000000 ] - [ 0.0013998900000000, -0.0013628700000000, -0.0009568100000000 ] - [ -0.0022469700000000, -0.0008753500000000, -0.0011806200000000 ] - [ -0.0009403900000000, -0.0002434000000000, -0.0006786200000000 ] - [ 0.0014333500000000, -0.0006396600000000, 0.0003169500000000 ] - [ 0.0005731500000000, -0.0001164300000000, 0.0003715100000000 ] - [ -0.0004328800000000, -0.0003529300000000, -0.0001578800000000 ] - [ 0.0048364700000000, -0.0029201500000000, 0.0031734200000000 ] - [ 0.0008490200000000, 0.0000866600000000, -0.0004020200000000 ] - [ 0.0002007500000000, -0.0003501500000000, 0.0003714500000000 ] - [ 0.0464869400000000, 0.0382001400000000, -0.0355595900000000 ] - [ -0.0000792400000000, 0.0001393700000000, -0.0002651400000000 ] - [ 0.0006825800000000, 0.0010559400000000, -0.0008806900000000 ] - [ 0.0017732000000000, 0.0014071100000000, -0.0028369400000000 ] - [ 0.0006620600000000, 0.0004584300000000, -0.0005506600000000 ] - [ 0.0011734400000000, 0.0006068300000000, -0.0009660600000000 ] - [ -0.0003168000000000, 0.0129153900000000, 0.0000000000000000 ] - [ 0.0010807500000000, 0.0011743200000000, 0.0000000000000000 ] - [ -0.0014170500000000, -0.0003372800000000, 0.0000000000000000 ] - [ -0.0002661000000000, 0.0007915300000000, 0.0000000000000000 ] - [ 0.0002547000000000, 0.0003289200000000, 0.0000000000000000 ] - [ -0.0004696900000000, 0.0003955600000000, 0.0000000000000000 ] - [ -0.0003723000000000, 0.0020062500000000, -0.0006959000000000 ] - [ -0.0002100100000000, -0.0002544900000000, -0.0000780100000000 ] - [ 0.0002648200000000, 0.0002443400000000, 0.0001212800000000 ] - [ -0.0003723000000000, 0.0020062500000000, 0.0006959000000000 ] - [ -0.0002100100000000, -0.0002544900000000, 0.0000780100000000 ] - [ 0.0002648200000000, 0.0002443400000000, -0.0001212800000000 ] - [ -0.0045102300000000, -0.0063929000000000, 0.0034459600000000 ] - [ 0.0061352400000000, 0.0003256300000000, -0.0056377700000000 ] - [ 0.0010580400000000, -0.0008288000000000, 0.0000309800000000 ] - [ -0.0045102300000000, -0.0063929000000000, -0.0034459600000000 ] - [ 0.0061352400000000, 0.0003256300000000, 0.0056377700000000 ] - [ 0.0010580400000000, -0.0008288000000000, -0.0000309800000000 ] - [ 0.0034666200000000, 0.0106404800000000, 0.0000000000000000 ] - [ -0.0020741200000000, -0.0008705700000000, 0.0000000000000000 ] - [ 0.0010593600000000, 0.0006128600000000, 0.0000000000000000 ] - [ 0.0025895400000000, 0.0009631500000000, 0.0000000000000000 ] - [ -0.0034807400000000, 0.0000692900000000, 0.0000000000000000 ] - [ 0.0006676500000000, 0.0005871400000000, 0.0000000000000000 ] - [ -0.2118085800000000, -0.1452264300000000, 0.0000000000000000 ] - [ 0.0004146300000000, -0.0001746300000000, 0.0000000000000000 ] - [ 0.0004034200000000, -0.0007626600000000, 0.0000000000000000 ] - [ -0.0024875200000000, -0.0030948000000000, 0.0000000000000000 ] - [ -0.0009554300000000, -0.0010657400000000, 0.0000000000000000 ] - [ -0.0009543600000000, -0.0014415400000000, 0.0000000000000000 ] - [ -0.0131121600000000, 0.0016256900000000, 0.0000583800000000 ] - [ -0.0005718600000000, 0.0004477300000000, -0.0011046600000000 ] - [ -0.0005677700000000, 0.0006823900000000, 0.0003047800000000 ] - [ -0.0131121600000000, 0.0016256900000000, -0.0000583800000000 ] - [ -0.0005718600000000, 0.0004477300000000, 0.0011046600000000 ] - [ -0.0005677700000000, 0.0006823900000000, -0.0003047800000000 ] - [ 0.0012889100000000, 0.0016270600000000, -0.0006712900000000 ] - [ 0.0015870100000000, 0.0016922900000000, -0.0003511700000000 ] - [ 0.0009270200000000, 0.0011257100000000, -0.0000593600000000 ] - [ 0.0012889100000000, 0.0016270600000000, 0.0006712900000000 ] - [ 0.0015870100000000, 0.0016922900000000, 0.0003511700000000 ] - [ 0.0009270200000000, 0.0011257100000000, 0.0000593600000000 ] - [ 0.0001818600000000, -0.0002437800000000, 0.0000000000000000 ] - [ 0.0006389500000000, -0.0006979500000000, 0.0000000000000000 ] - [ 0.0008085900000000, -0.0009000000000000, 0.0000000000000000 ] - [ 0.0003729200000000, -0.0005443700000000, 0.0000000000000000 ] - [ 0.0005294800000000, -0.0005977300000000, 0.0000000000000000 ] - [ 0.0008068600000000, -0.0009347400000000, 0.0000000000000000 ]- atom: 97 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0004244400000000, 0.0011368200000000, -0.0004650500000000 ] - [ -0.0001329100000000, 0.0002826400000000, 0.0000794400000000 ] - [ -0.0001872200000000, 0.0001878700000000, 0.0000239400000000 ] - [ -0.0000643500000000, 0.0005202100000000, 0.0002033300000000 ] - [ -0.0000204200000000, 0.0003648500000000, 0.0003721700000000 ] - [ -0.0001519800000000, 0.0001851000000000, 0.0000390800000000 ] - [ 0.0000860700000000, -0.0007976300000000, 0.0005132700000000 ] - [ -0.0000279900000000, -0.0004977600000000, -0.0002880300000000 ] - [ 0.0002461100000000, -0.0002547500000000, 0.0002569700000000 ] - [ -0.0635558400000000, -0.0312271800000000, 0.0347898800000000 ] - [ 0.0007234200000000, -0.0007141100000000, 0.0002994000000000 ] - [ 0.0004229700000000, -0.0000848000000000, -0.0000303600000000 ] - [ -0.0635558400000000, -0.0312271800000000, -0.0347898800000000 ] - [ 0.0007234200000000, -0.0007141100000000, -0.0002994000000000 ] - [ 0.0004229700000000, -0.0000848000000000, 0.0000303600000000 ] - [ 0.0000860700000000, -0.0007976300000000, -0.0005132700000000 ] - [ -0.0000279900000000, -0.0004977600000000, 0.0002880300000000 ] - [ 0.0002461100000000, -0.0002547500000000, -0.0002569700000000 ] - [ -0.0000643500000000, 0.0005202100000000, -0.0002033300000000 ] - [ -0.0000204200000000, 0.0003648500000000, -0.0003721700000000 ] - [ -0.0001519800000000, 0.0001851000000000, -0.0000390800000000 ] - [ -0.0004244400000000, 0.0011368200000000, 0.0004650500000000 ] - [ -0.0001329100000000, 0.0002826400000000, -0.0000794400000000 ] - [ -0.0001872200000000, 0.0001878700000000, -0.0000239400000000 ] - [ -0.0027329800000000, 0.0007950500000000, -0.0000412400000000 ] - [ 0.0009318000000000, 0.0003051500000000, -0.0002568600000000 ] - [ -0.0003893700000000, -0.0003287200000000, 0.0002358300000000 ] - [ -0.0008704600000000, -0.0002984900000000, 0.0004798500000000 ] - [ -0.0004299700000000, 0.0001004900000000, 0.0006805900000000 ] - [ -0.0006121100000000, -0.0002998200000000, 0.0003825300000000 ] - [ -0.0007468700000000, 0.0015661000000000, -0.0002377400000000 ] - [ -0.0011004500000000, 0.0005623500000000, -0.0007642400000000 ] - [ -0.0005685300000000, 0.0004926700000000, -0.0005426400000000 ] - [ -0.0005757100000000, 0.0009973200000000, -0.0006582000000000 ] - [ -0.0013498400000000, 0.0010097800000000, -0.0005909300000000 ] - [ -0.0005721200000000, 0.0004291200000000, -0.0005522700000000 ] - [ -0.0453773400000000, -0.0366623800000000, -0.0336429400000000 ] - [ 0.0014109900000000, 0.0004289400000000, 0.0006482700000000 ] - [ 0.0006388500000000, -0.0004854700000000, 0.0000364200000000 ] - [ -0.0004404700000000, -0.0008407800000000, -0.0019239900000000 ] - [ 0.0006656400000000, 0.0001115900000000, 0.0003644100000000 ] - [ 0.0001528000000000, -0.0000358500000000, -0.0000495700000000 ] - [ -0.0035172600000000, 0.0023573800000000, 0.0022644900000000 ] - [ 0.0004785000000000, -0.0006591200000000, -0.0013213500000000 ] - [ 0.0011279700000000, -0.0002196400000000, -0.0005435200000000 ] - [ -0.0000946800000000, 0.0000538700000000, -0.0005912900000000 ] - [ 0.0007569300000000, -0.0004517800000000, -0.0005426500000000 ] - [ 0.0017520600000000, -0.0002220100000000, -0.0010750200000000 ] - [ -0.0007468700000000, 0.0015661000000000, 0.0002377400000000 ] - [ -0.0011004500000000, 0.0005623500000000, 0.0007642400000000 ] - [ -0.0005685300000000, 0.0004926700000000, 0.0005426400000000 ] - [ -0.0005757100000000, 0.0009973200000000, 0.0006582000000000 ] - [ -0.0013498400000000, 0.0010097800000000, 0.0005909300000000 ] - [ -0.0005721200000000, 0.0004291200000000, 0.0005522700000000 ] - [ -0.0008704600000000, -0.0002984900000000, -0.0004798500000000 ] - [ -0.0004299700000000, 0.0001004900000000, -0.0006805900000000 ] - [ -0.0006121100000000, -0.0002998200000000, -0.0003825300000000 ] - [ -0.0027329800000000, 0.0007950500000000, 0.0000412400000000 ] - [ 0.0009318000000000, 0.0003051500000000, 0.0002568600000000 ] - [ -0.0003893700000000, -0.0003287200000000, -0.0002358300000000 ] - [ -0.0000946800000000, 0.0000538700000000, 0.0005912900000000 ] - [ 0.0007569300000000, -0.0004517800000000, 0.0005426500000000 ] - [ 0.0017520600000000, -0.0002220100000000, 0.0010750200000000 ] - [ -0.0035172600000000, 0.0023573800000000, -0.0022644900000000 ] - [ 0.0004785000000000, -0.0006591200000000, 0.0013213500000000 ] - [ 0.0011279700000000, -0.0002196400000000, 0.0005435200000000 ] - [ -0.0453773400000000, -0.0366623800000000, 0.0336429400000000 ] - [ 0.0014109900000000, 0.0004289400000000, -0.0006482700000000 ] - [ 0.0006388500000000, -0.0004854700000000, -0.0000364200000000 ] - [ -0.0004404700000000, -0.0008407800000000, 0.0019239900000000 ] - [ 0.0006656400000000, 0.0001115900000000, -0.0003644100000000 ] - [ 0.0001528000000000, -0.0000358500000000, 0.0000495700000000 ] - [ 0.0000325000000000, -0.0120773300000000, 0.0000000000000000 ] - [ -0.0013321300000000, -0.0002889900000000, 0.0000000000000000 ] - [ 0.0011699000000000, 0.0012293900000000, 0.0000000000000000 ] - [ 0.0000109900000000, 0.0000854100000000, 0.0000000000000000 ] - [ -0.0005071300000000, 0.0005520000000000, 0.0000000000000000 ] - [ 0.0002231400000000, 0.0004836800000000, 0.0000000000000000 ] - [ 0.0001175600000000, -0.0028919100000000, 0.0007041700000000 ] - [ -0.0000400100000000, -0.0006244100000000, 0.0000794700000000 ] - [ -0.0005158100000000, -0.0011212600000000, -0.0001199800000000 ] - [ 0.0001175600000000, -0.0028919100000000, -0.0007041700000000 ] - [ -0.0000400100000000, -0.0006244100000000, -0.0000794700000000 ] - [ -0.0005158100000000, -0.0011212600000000, 0.0001199800000000 ] - [ 0.0048247100000000, 0.0055080700000000, -0.0034781400000000 ] - [ -0.0059022900000000, -0.0011866800000000, 0.0056270100000000 ] - [ -0.0008080100000000, -0.0000488500000000, -0.0000387500000000 ] - [ 0.0048247100000000, 0.0055080700000000, 0.0034781400000000 ] - [ -0.0059022900000000, -0.0011866800000000, -0.0056270100000000 ] - [ -0.0008080100000000, -0.0000488500000000, 0.0000387500000000 ] - [ -0.0032047400000000, -0.0097477400000000, 0.0000000000000000 ] - [ 0.0023145600000000, 0.0017525900000000, 0.0000000000000000 ] - [ -0.0008044000000000, 0.0002616800000000, 0.0000000000000000 ] - [ -0.0023513900000000, -0.0000796800000000, 0.0000000000000000 ] - [ 0.0037489000000000, 0.0008133500000000, 0.0000000000000000 ] - [ -0.0004124500000000, 0.0002929700000000, 0.0000000000000000 ] - [ 0.2118357000000000, 0.1437454900000000, 0.0000000000000000 ] - [ -0.0021974300000000, -0.0018861600000000, 0.0000000000000000 ] - [ -0.0022087000000000, -0.0013164500000000, 0.0000000000000000 ] - [ 0.0007025800000000, 0.0010229600000000, 0.0000000000000000 ] - [ -0.0008347700000000, -0.0010058600000000, 0.0000000000000000 ] - [ -0.0008335300000000, -0.0006293000000000, 0.0000000000000000 ] - [ 0.0113627000000000, 0.0004425300000000, -0.0000644100000000 ] - [ -0.0012161800000000, 0.0016194800000000, 0.0011028700000000 ] - [ -0.0012120600000000, 0.0013846100000000, -0.0003043600000000 ] - [ 0.0113627000000000, 0.0004425300000000, 0.0000644100000000 ] - [ -0.0012161800000000, 0.0016194800000000, -0.0011028700000000 ] - [ -0.0012120600000000, 0.0013846100000000, 0.0003043600000000 ] - [ 0.0004988700000000, 0.0004399100000000, 0.0006711000000000 ] - [ 0.0002017300000000, 0.0003748400000000, 0.0003511500000000 ] - [ 0.0008631500000000, 0.0009446200000000, 0.0000586800000000 ] - [ 0.0004988700000000, 0.0004399100000000, -0.0006711000000000 ] - [ 0.0002017300000000, 0.0003748400000000, -0.0003511500000000 ] - [ 0.0008631500000000, 0.0009446200000000, -0.0000586800000000 ] - [ 0.0016082400000000, -0.0018265400000000, 0.0000000000000000 ] - [ 0.0011499200000000, -0.0013719300000000, 0.0000000000000000 ] - [ 0.0009800100000000, -0.0011699500000000, 0.0000000000000000 ] - [ 0.0014176100000000, -0.0015269200000000, 0.0000000000000000 ] - [ 0.0012601600000000, -0.0014732600000000, 0.0000000000000000 ] - [ 0.0009820400000000, -0.0011352700000000, 0.0000000000000000 ]- atom: 97 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0002484200000000, -0.0012537500000000, 0.0006137000000000 ] - [ -0.0001912300000000, -0.0003391500000000, -0.0001622700000000 ] - [ -0.0001217500000000, -0.0002397700000000, -0.0000641000000000 ] - [ -0.0002302900000000, -0.0005521600000000, -0.0001894500000000 ] - [ -0.0003079800000000, -0.0004708500000000, -0.0003738500000000 ] - [ -0.0001635800000000, -0.0001945700000000, -0.0000347100000000 ] - [ 0.0006741600000000, 0.0008908700000000, -0.0011213600000000 ] - [ 0.0002782500000000, 0.0008491800000000, 0.0001881500000000 ] - [ -0.0000923800000000, 0.0003650600000000, -0.0003441400000000 ] - [ 0.0328724800000000, 0.0522975300000000, -0.0383818200000000 ] - [ -0.0001912200000000, 0.0012160300000000, -0.0000764800000000 ] - [ -0.0001421000000000, 0.0002151500000000, -0.0000379800000000 ] - [ 0.0328724800000000, 0.0522975300000000, 0.0383818200000000 ] - [ -0.0001912200000000, 0.0012160300000000, 0.0000764800000000 ] - [ -0.0001421000000000, 0.0002151500000000, 0.0000379800000000 ] - [ 0.0006741600000000, 0.0008908700000000, 0.0011213600000000 ] - [ 0.0002782500000000, 0.0008491800000000, -0.0001881500000000 ] - [ -0.0000923800000000, 0.0003650600000000, 0.0003441400000000 ] - [ -0.0002302900000000, -0.0005521600000000, 0.0001894500000000 ] - [ -0.0003079800000000, -0.0004708500000000, 0.0003738500000000 ] - [ -0.0001635800000000, -0.0001945700000000, 0.0000347100000000 ] - [ 0.0002484200000000, -0.0012537500000000, -0.0006137000000000 ] - [ -0.0001912300000000, -0.0003391500000000, 0.0001622700000000 ] - [ -0.0001217500000000, -0.0002397700000000, 0.0000641000000000 ] - [ 0.0008055500000000, -0.0013301300000000, 0.0017584600000000 ] - [ -0.0017264500000000, -0.0013373400000000, 0.0013145300000000 ] - [ -0.0009854700000000, -0.0002736800000000, 0.0006662000000000 ] - [ -0.0004467400000000, 0.0000728400000000, 0.0006883200000000 ] - [ -0.0007468600000000, -0.0010566600000000, 0.0001220700000000 ] - [ -0.0009532200000000, -0.0003268900000000, 0.0006286400000000 ] - [ -0.0004913400000000, -0.0012045400000000, -0.0008409500000000 ] - [ -0.0001608800000000, -0.0001868000000000, -0.0001878400000000 ] - [ -0.0008407400000000, -0.0000337500000000, -0.0003745000000000 ] - [ -0.0006541400000000, -0.0003494200000000, -0.0002343000000000 ] - [ -0.0000537300000000, -0.0002293300000000, -0.0001566600000000 ] - [ -0.0008295300000000, 0.0000716700000000, -0.0003541300000000 ] - [ 0.0390658600000000, 0.0716091200000000, 0.0535230400000000 ] - [ -0.0003008300000000, 0.0004606400000000, 0.0008640000000000 ] - [ 0.0004852800000000, 0.0014181600000000, 0.0008321200000000 ] - [ 0.0025296500000000, 0.0012896900000000, 0.0033089600000000 ] - [ -0.0008095500000000, 0.0003955000000000, 0.0014244200000000 ] - [ 0.0010138100000000, 0.0007825300000000, 0.0009015800000000 ] - [ 0.0013255300000000, -0.0024859000000000, -0.0015971600000000 ] - [ 0.0004949800000000, -0.0000374000000000, 0.0000467600000000 ] - [ 0.0003322500000000, -0.0004796400000000, -0.0005142700000000 ] - [ 0.0016582400000000, -0.0010782600000000, 0.0003683200000000 ] - [ 0.0005246100000000, -0.0001229500000000, -0.0000844300000000 ] - [ -0.0005651700000000, -0.0006774600000000, 0.0003393600000000 ] - [ -0.0004913400000000, -0.0012045400000000, 0.0008409500000000 ] - [ -0.0001608800000000, -0.0001868000000000, 0.0001878400000000 ] - [ -0.0008407400000000, -0.0000337500000000, 0.0003745000000000 ] - [ -0.0006541400000000, -0.0003494200000000, 0.0002343000000000 ] - [ -0.0000537300000000, -0.0002293300000000, 0.0001566600000000 ] - [ -0.0008295300000000, 0.0000716700000000, 0.0003541300000000 ] - [ -0.0004467400000000, 0.0000728400000000, -0.0006883200000000 ] - [ -0.0007468600000000, -0.0010566600000000, -0.0001220700000000 ] - [ -0.0009532200000000, -0.0003268900000000, -0.0006286400000000 ] - [ 0.0008055500000000, -0.0013301300000000, -0.0017584600000000 ] - [ -0.0017264500000000, -0.0013373400000000, -0.0013145300000000 ] - [ -0.0009854700000000, -0.0002736800000000, -0.0006662000000000 ] - [ 0.0016582400000000, -0.0010782600000000, -0.0003683200000000 ] - [ 0.0005246100000000, -0.0001229500000000, 0.0000844300000000 ] - [ -0.0005651700000000, -0.0006774600000000, -0.0003393600000000 ] - [ 0.0013255300000000, -0.0024859000000000, 0.0015971600000000 ] - [ 0.0004949800000000, -0.0000374000000000, -0.0000467600000000 ] - [ 0.0003322500000000, -0.0004796400000000, 0.0005142700000000 ] - [ 0.0390658600000000, 0.0716091200000000, -0.0535230400000000 ] - [ -0.0003008300000000, 0.0004606400000000, -0.0008640000000000 ] - [ 0.0004852800000000, 0.0014181600000000, -0.0008321200000000 ] - [ 0.0025296500000000, 0.0012896900000000, -0.0033089600000000 ] - [ -0.0008095500000000, 0.0003955000000000, -0.0014244200000000 ] - [ 0.0010138100000000, 0.0007825300000000, -0.0009015800000000 ] - [ 0.0023199000000000, 0.0236702400000000, 0.0000000000000000 ] - [ 0.0011963000000000, 0.0010328500000000, 0.0000000000000000 ] - [ -0.0012083600000000, -0.0003003500000000, 0.0000000000000000 ] - [ -0.0007841700000000, 0.0008701700000000, 0.0000000000000000 ] - [ 0.0004978800000000, 0.0008213100000000, 0.0000000000000000 ] - [ -0.0002384400000000, 0.0002828300000000, 0.0000000000000000 ] - [ -0.0005686700000000, 0.0018180400000000, 0.0000348300000000 ] - [ -0.0000132100000000, -0.0000769400000000, 0.0000670300000000 ] - [ 0.0002304300000000, 0.0005003700000000, 0.0002491600000000 ] - [ -0.0005686700000000, 0.0018180400000000, -0.0000348300000000 ] - [ -0.0000132100000000, -0.0000769400000000, -0.0000670300000000 ] - [ 0.0002304300000000, 0.0005003700000000, -0.0002491600000000 ] - [ -0.0080946200000000, -0.0060651000000000, -0.0049488500000000 ] - [ 0.0052553500000000, -0.0000544400000000, -0.0045120300000000 ] - [ 0.0015063700000000, -0.0010729900000000, 0.0002711000000000 ] - [ -0.0080946200000000, -0.0060651000000000, 0.0049488500000000 ] - [ 0.0052553500000000, -0.0000544400000000, 0.0045120300000000 ] - [ 0.0015063700000000, -0.0010729900000000, -0.0002711000000000 ] - [ 0.0055333600000000, 0.0155182900000000, 0.0000000000000000 ] - [ -0.0029358500000000, 0.0003548900000000, 0.0000000000000000 ] - [ 0.0013600800000000, 0.0007983400000000, 0.0000000000000000 ] - [ 0.0015581800000000, 0.0011879100000000, 0.0000000000000000 ] - [ -0.0023619300000000, 0.0000508500000000, 0.0000000000000000 ] - [ 0.0009554300000000, 0.0007202300000000, 0.0000000000000000 ] - [ -0.1456797500000000, -0.2853781700000000, 0.0000000000000000 ] - [ -0.0006166100000000, -0.0012199700000000, 0.0000000000000000 ] - [ -0.0000370400000000, -0.0012241000000000, 0.0000000000000000 ] - [ -0.0029502800000000, -0.0035478300000000, 0.0000000000000000 ] - [ -0.0013005100000000, -0.0014354800000000, 0.0000000000000000 ] - [ -0.0009245200000000, -0.0014353100000000, 0.0000000000000000 ] - [ -0.0015267000000000, 0.0079527900000000, 0.0053871800000000 ] - [ -0.0005423100000000, 0.0006965500000000, -0.0002596300000000 ] - [ -0.0003048500000000, 0.0006978700000000, 0.0005521900000000 ] - [ -0.0015267000000000, 0.0079527900000000, -0.0053871800000000 ] - [ -0.0005423100000000, 0.0006965500000000, 0.0002596300000000 ] - [ -0.0003048500000000, 0.0006978700000000, -0.0005521900000000 ] - [ 0.0014875600000000, 0.0013445600000000, -0.0006940300000000 ] - [ 0.0015533000000000, 0.0018533500000000, -0.0003527400000000 ] - [ 0.0009847700000000, 0.0011917500000000, -0.0000054000000000 ] - [ 0.0014875600000000, 0.0013445600000000, 0.0006940300000000 ] - [ 0.0015533000000000, 0.0018533500000000, 0.0003527400000000 ] - [ 0.0009847700000000, 0.0011917500000000, 0.0000054000000000 ] - [ 0.0001028700000000, -0.0001326600000000, 0.0000000000000000 ] - [ 0.0005575300000000, -0.0006247600000000, 0.0000000000000000 ] - [ 0.0007589900000000, -0.0008642000000000, 0.0000000000000000 ] - [ 0.0004028800000000, -0.0005455100000000, 0.0000000000000000 ] - [ 0.0004575400000000, -0.0005937700000000, 0.0000000000000000 ] - [ 0.0007938700000000, -0.0009245100000000, 0.0000000000000000 ]- atom: 97 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0005328500000000, 0.0012460400000000, -0.0006032400000000 ] - [ -0.0000950600000000, 0.0003397500000000, 0.0001629700000000 ] - [ -0.0001638600000000, 0.0002392700000000, 0.0000644400000000 ] - [ -0.0000554200000000, 0.0005523700000000, 0.0001901400000000 ] - [ 0.0000215500000000, 0.0004723500000000, 0.0003763700000000 ] - [ -0.0001225000000000, 0.0001944700000000, 0.0000347500000000 ] - [ -0.0003814800000000, -0.0008937000000000, 0.0011182200000000 ] - [ 0.0000075700000000, -0.0008510100000000, -0.0001895500000000 ] - [ 0.0003777600000000, -0.0003650600000000, 0.0003441300000000 ] - [ -0.0337945600000000, -0.0529169800000000, 0.0400030200000000 ] - [ 0.0004780700000000, -0.0012151500000000, 0.0000705200000000 ] - [ 0.0004263100000000, -0.0002144600000000, 0.0000366400000000 ] - [ -0.0337945600000000, -0.0529169800000000, -0.0400030200000000 ] - [ 0.0004780700000000, -0.0012151500000000, -0.0000705200000000 ] - [ 0.0004263100000000, -0.0002144600000000, -0.0000366400000000 ] - [ -0.0003814800000000, -0.0008937000000000, -0.0011182200000000 ] - [ 0.0000075700000000, -0.0008510100000000, 0.0001895500000000 ] - [ 0.0003777600000000, -0.0003650600000000, -0.0003441300000000 ] - [ -0.0000554200000000, 0.0005523700000000, -0.0001901400000000 ] - [ 0.0000215500000000, 0.0004723500000000, -0.0003763700000000 ] - [ -0.0001225000000000, 0.0001944700000000, -0.0000347500000000 ] - [ -0.0005328500000000, 0.0012460400000000, 0.0006032400000000 ] - [ -0.0000950600000000, 0.0003397500000000, -0.0001629700000000 ] - [ -0.0001638600000000, 0.0002392700000000, -0.0000644400000000 ] - [ -0.0021230000000000, 0.0007638100000000, -0.0008494100000000 ] - [ 0.0004135900000000, 0.0007792200000000, -0.0003973800000000 ] - [ -0.0003424700000000, -0.0002945000000000, 0.0002462100000000 ] - [ -0.0008832500000000, -0.0006417300000000, 0.0002216400000000 ] - [ -0.0005816300000000, 0.0004896500000000, 0.0007936100000000 ] - [ -0.0003754900000000, -0.0002410200000000, 0.0002833000000000 ] - [ -0.0008365600000000, 0.0017795100000000, -0.0000630000000000 ] - [ -0.0011710300000000, 0.0007552300000000, -0.0007257400000000 ] - [ -0.0004888700000000, 0.0006003600000000, -0.0005379800000000 ] - [ -0.0006738100000000, 0.0009173900000000, -0.0006790900000000 ] - [ -0.0012773300000000, 0.0007984000000000, -0.0007577800000000 ] - [ -0.0004995300000000, 0.0004958000000000, -0.0005587300000000 ] - [ -0.0361909100000000, -0.0694964900000000, -0.0499508200000000 ] - [ 0.0016304500000000, 0.0001054100000000, 0.0000472100000000 ] - [ 0.0008497600000000, -0.0008513200000000, 0.0000783600000000 ] - [ -0.0012023600000000, -0.0007277200000000, -0.0023920500000000 ] - [ 0.0021374800000000, 0.0001726900000000, -0.0005105900000000 ] - [ 0.0003160600000000, -0.0002143800000000, 0.0000127500000000 ] - [ 0.0000205400000000, 0.0019028400000000, 0.0006749700000000 ] - [ 0.0008328600000000, -0.0005294500000000, -0.0009592800000000 ] - [ 0.0009978800000000, -0.0000899600000000, -0.0004007900000000 ] - [ -0.0003274700000000, 0.0004850900000000, -0.0012714500000000 ] - [ 0.0008029500000000, -0.0004448900000000, -0.0008283000000000 ] - [ 0.0018856100000000, 0.0000968600000000, -0.0012557200000000 ] - [ -0.0008365600000000, 0.0017795100000000, 0.0000630000000000 ] - [ -0.0011710300000000, 0.0007552300000000, 0.0007257400000000 ] - [ -0.0004888700000000, 0.0006003600000000, 0.0005379800000000 ] - [ -0.0006738100000000, 0.0009173900000000, 0.0006790900000000 ] - [ -0.0012773300000000, 0.0007984000000000, 0.0007577800000000 ] - [ -0.0004995300000000, 0.0004958000000000, 0.0005587300000000 ] - [ -0.0008832500000000, -0.0006417300000000, -0.0002216400000000 ] - [ -0.0005816300000000, 0.0004896500000000, -0.0007936100000000 ] - [ -0.0003754900000000, -0.0002410200000000, -0.0002833000000000 ] - [ -0.0021230000000000, 0.0007638100000000, 0.0008494100000000 ] - [ 0.0004135900000000, 0.0007792200000000, 0.0003973800000000 ] - [ -0.0003424700000000, -0.0002945000000000, -0.0002462100000000 ] - [ -0.0003274700000000, 0.0004850900000000, 0.0012714500000000 ] - [ 0.0008029500000000, -0.0004448900000000, 0.0008283000000000 ] - [ 0.0018856100000000, 0.0000968600000000, 0.0012557200000000 ] - [ 0.0000205400000000, 0.0019028400000000, -0.0006749700000000 ] - [ 0.0008328600000000, -0.0005294500000000, 0.0009592800000000 ] - [ 0.0009978800000000, -0.0000899600000000, 0.0004007900000000 ] - [ -0.0361909100000000, -0.0694964900000000, 0.0499508200000000 ] - [ 0.0016304500000000, 0.0001054100000000, -0.0000472100000000 ] - [ 0.0008497600000000, -0.0008513200000000, -0.0000783600000000 ] - [ -0.0012023600000000, -0.0007277200000000, 0.0023920500000000 ] - [ 0.0021374800000000, 0.0001726900000000, 0.0005105900000000 ] - [ 0.0003160600000000, -0.0002143800000000, -0.0000127500000000 ] - [ -0.0025042200000000, -0.0225485700000000, 0.0000000000000000 ] - [ -0.0014495900000000, -0.0001447800000000, 0.0000000000000000 ] - [ 0.0009536200000000, 0.0011831000000000, 0.0000000000000000 ] - [ 0.0005347500000000, 0.0000161400000000, 0.0000000000000000 ] - [ -0.0007517300000000, 0.0000657000000000, 0.0000000000000000 ] - [ -0.0000166800000000, 0.0006006300000000, 0.0000000000000000 ] - [ 0.0003206400000000, -0.0027069100000000, -0.0000396400000000 ] - [ -0.0002393700000000, -0.0008079900000000, -0.0000672400000000 ] - [ -0.0004882000000000, -0.0013822300000000, -0.0002505400000000 ] - [ 0.0003206400000000, -0.0027069100000000, 0.0000396400000000 ] - [ -0.0002393700000000, -0.0008079900000000, 0.0000672400000000 ] - [ -0.0004882000000000, -0.0013822300000000, 0.0002505400000000 ] - [ 0.0083362100000000, 0.0051676200000000, 0.0049120500000000 ] - [ -0.0050303400000000, -0.0008115500000000, 0.0045335000000000 ] - [ -0.0012524400000000, 0.0001873000000000, -0.0002733600000000 ] - [ 0.0083362100000000, 0.0051676200000000, -0.0049120500000000 ] - [ -0.0050303400000000, -0.0008115500000000, -0.0045335000000000 ] - [ -0.0012524400000000, 0.0001873000000000, 0.0002733600000000 ] - [ -0.0053341400000000, -0.0147040800000000, 0.0000000000000000 ] - [ 0.0031917800000000, 0.0005312900000000, 0.0000000000000000 ] - [ -0.0011031100000000, 0.0000878300000000, 0.0000000000000000 ] - [ -0.0013112800000000, -0.0003042200000000, 0.0000000000000000 ] - [ 0.0026174200000000, 0.0008315700000000, 0.0000000000000000 ] - [ -0.0007001300000000, 0.0001663600000000, 0.0000000000000000 ] - [ 0.1433164100000000, 0.2813299800000000, 0.0000000000000000 ] - [ -0.0011706500000000, -0.0008461400000000, 0.0000000000000000 ] - [ -0.0017488400000000, -0.0008500900000000, 0.0000000000000000 ] - [ 0.0011670800000000, 0.0014758900000000, 0.0000000000000000 ] - [ -0.0004891800000000, -0.0006364800000000, 0.0000000000000000 ] - [ -0.0008658400000000, -0.0006356800000000, 0.0000000000000000 ] - [ -0.0003444900000000, -0.0058465400000000, -0.0054415400000000 ] - [ -0.0012450300000000, 0.0013706400000000, 0.0002586100000000 ] - [ -0.0014768100000000, 0.0013723100000000, -0.0005484300000000 ] - [ -0.0003444900000000, -0.0058465400000000, 0.0054415400000000 ] - [ -0.0012450300000000, 0.0013706400000000, -0.0002586100000000 ] - [ -0.0014768100000000, 0.0013723100000000, 0.0005484300000000 ] - [ 0.0003007400000000, 0.0007235800000000, 0.0006935300000000 ] - [ 0.0002367600000000, 0.0002183300000000, 0.0003591000000000 ] - [ 0.0008041500000000, 0.0008785600000000, 0.0000047600000000 ] - [ 0.0003007400000000, 0.0007235800000000, -0.0006935300000000 ] - [ 0.0002367600000000, 0.0002183300000000, -0.0003591000000000 ] - [ 0.0008041500000000, 0.0008785600000000, -0.0000047600000000 ] - [ 0.0016859600000000, -0.0019380700000000, 0.0000000000000000 ] - [ 0.0012325400000000, -0.0014471700000000, 0.0000000000000000 ] - [ 0.0010292500000000, -0.0012059200000000, 0.0000000000000000 ] - [ 0.0013866300000000, -0.0015260400000000, 0.0000000000000000 ] - [ 0.0013335700000000, -0.0014788000000000, 0.0000000000000000 ] - [ 0.0009947100000000, -0.0011460100000000, 0.0000000000000000 ]- atom: 97 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0000518900000000, -0.0004039500000000, 0.0006899100000000 ] - [ -0.0001128100000000, 0.0001172200000000, 0.0002132600000000 ] - [ -0.0002541700000000, 0.0000164900000000, 0.0001710600000000 ] - [ -0.0002099300000000, -0.0001124000000000, -0.0005574100000000 ] - [ -0.0002433200000000, -0.0002891900000000, -0.0006194300000000 ] - [ -0.0000543900000000, 0.0000191400000000, -0.0001532400000000 ] - [ 0.0001693600000000, 0.0000873500000000, -0.0016957300000000 ] - [ 0.0006330100000000, -0.0003640100000000, -0.0007592600000000 ] - [ 0.0001687600000000, 0.0002793800000000, -0.0005409100000000 ] - [ -0.0313824100000000, -0.0352538600000000, 0.0771361100000000 ] - [ -0.0014068000000000, 0.0006880700000000, 0.0005705800000000 ] - [ 0.0000576200000000, -0.0002424600000000, 0.0005110500000000 ] - [ 0.0296708800000000, 0.0329898700000000, 0.0745181000000000 ] - [ 0.0016884400000000, -0.0006888600000000, 0.0005729100000000 ] - [ 0.0002272800000000, 0.0002448200000000, 0.0005144000000000 ] - [ 0.0001170100000000, -0.0000819900000000, -0.0016890400000000 ] - [ -0.0003479800000000, 0.0003630600000000, -0.0007601200000000 ] - [ 0.0001178900000000, -0.0002773300000000, -0.0005392300000000 ] - [ -0.0000776000000000, 0.0001098800000000, -0.0005567500000000 ] - [ -0.0000411200000000, 0.0002890300000000, -0.0006186100000000 ] - [ -0.0002311900000000, -0.0000202200000000, -0.0001532200000000 ] - [ -0.0002346200000000, 0.0003995100000000, 0.0006874100000000 ] - [ -0.0001726700000000, -0.0001174300000000, 0.0002124100000000 ] - [ -0.0000310200000000, -0.0000175000000000, 0.0001705600000000 ] - [ -0.0018636200000000, 0.0024508100000000, 0.0012911800000000 ] - [ 0.0015631800000000, 0.0021429300000000, 0.0007523600000000 ] - [ -0.0007419200000000, -0.0001070500000000, 0.0006345900000000 ] - [ -0.0007308000000000, -0.0018617500000000, -0.0008069800000000 ] - [ -0.0007651800000000, -0.0010941900000000, -0.0003873500000000 ] - [ -0.0006489700000000, -0.0004359100000000, 0.0003087800000000 ] - [ -0.0006933400000000, 0.0004579000000000, 0.0003546800000000 ] - [ -0.0002868700000000, 0.0001343500000000, -0.0000441300000000 ] - [ -0.0007039500000000, 0.0001215000000000, -0.0002410300000000 ] - [ -0.0005878800000000, 0.0006147000000000, -0.0009393200000000 ] - [ -0.0011303800000000, 0.0004925600000000, -0.0008764700000000 ] - [ -0.0007164300000000, 0.0003672000000000, -0.0006566300000000 ] - [ 0.0360718400000000, 0.0543612200000000, 0.0980274000000000 ] - [ 0.0001792600000000, 0.0006841200000000, 0.0015617800000000 ] - [ 0.0031140500000000, -0.0003270600000000, 0.0019605800000000 ] - [ 0.0004245900000000, 0.0003683300000000, -0.0025041400000000 ] - [ 0.0014297700000000, 0.0001233500000000, -0.0006550200000000 ] - [ -0.0012439200000000, 0.0001345600000000, -0.0012945000000000 ] - [ 0.0015632600000000, -0.0020970800000000, -0.0045332700000000 ] - [ 0.0007543000000000, -0.0005998400000000, -0.0011059900000000 ] - [ 0.0004694600000000, -0.0004286200000000, -0.0008839000000000 ] - [ -0.0000377600000000, 0.0005565000000000, -0.0005271900000000 ] - [ 0.0006104000000000, -0.0001248800000000, -0.0001379400000000 ] - [ 0.0020180700000000, 0.0010145200000000, -0.0000461400000000 ] - [ -0.0006369600000000, 0.0001140200000000, 0.0012629700000000 ] - [ -0.0010414700000000, 0.0004333900000000, 0.0008678700000000 ] - [ -0.0006242000000000, 0.0004463100000000, 0.0006711100000000 ] - [ -0.0007424600000000, -0.0000494600000000, -0.0000261800000000 ] - [ -0.0001964000000000, 0.0000708400000000, 0.0000373800000000 ] - [ -0.0006119500000000, 0.0001996900000000, 0.0002558500000000 ] - [ -0.0006046500000000, 0.0012817400000000, -0.0017123200000000 ] - [ -0.0005643200000000, 0.0005296200000000, -0.0013046800000000 ] - [ -0.0006775000000000, -0.0001327200000000, -0.0006036200000000 ] - [ 0.0005306100000000, -0.0030296400000000, 0.0003776100000000 ] - [ -0.0028960300000000, -0.0027155900000000, -0.0001733300000000 ] - [ -0.0005857000000000, -0.0004624500000000, -0.0002791700000000 ] - [ 0.0013641600000000, -0.0011261500000000, 0.0004114500000000 ] - [ 0.0007200400000000, -0.0004428700000000, 0.0007771200000000 ] - [ -0.0006879900000000, -0.0015798000000000, 0.0008720900000000 ] - [ -0.0001639700000000, 0.0014958700000000, -0.0035819800000000 ] - [ 0.0005792800000000, 0.0000335200000000, -0.0001977700000000 ] - [ 0.0008564500000000, -0.0001395900000000, 0.0000275900000000 ] - [ -0.0326997600000000, -0.0505293500000000, 0.0941654600000000 ] - [ 0.0011550300000000, -0.0001177900000000, 0.0006532900000000 ] - [ -0.0017727700000000, 0.0008927700000000, 0.0010439600000000 ] - [ 0.0008869400000000, 0.0001801500000000, -0.0034149800000000 ] - [ -0.0000907100000000, 0.0004462300000000, -0.0015636500000000 ] - [ 0.0025869200000000, 0.0004382900000000, -0.0022209200000000 ] - [ -0.0001241100000000, 0.0004233500000000, -0.0148925200000000 ] - [ -0.0001280700000000, 0.0004414400000000, -0.0013228500000000 ] - [ -0.0001293700000000, 0.0004457600000000, -0.0021323800000000 ] - [ -0.0001221600000000, 0.0004402700000000, 0.0021458300000000 ] - [ -0.0001294700000000, 0.0004402000000000, 0.0009645700000000 ] - [ -0.0001295400000000, 0.0004439500000000, 0.0013128600000000 ] - [ -0.0004467500000000, 0.0013780200000000, -0.0002450000000000 ] - [ -0.0002423300000000, -0.0003429800000000, -0.0000501000000000 ] - [ -0.0000151500000000, 0.0002095300000000, 0.0001493800000000 ] - [ 0.0001979800000000, -0.0022529700000000, -0.0002369900000000 ] - [ -0.0000138000000000, -0.0005389800000000, -0.0000476200000000 ] - [ -0.0002390500000000, -0.0010916600000000, 0.0001527800000000 ] - [ 0.0135213100000000, -0.0118101600000000, 0.0182586100000000 ] - [ -0.0093074000000000, -0.0014194000000000, 0.0079250000000000 ] - [ 0.0006075400000000, -0.0005633100000000, 0.0000946300000000 ] - [ -0.0133828400000000, 0.0110579200000000, 0.0184660100000000 ] - [ 0.0095718500000000, 0.0005646600000000, 0.0079502700000000 ] - [ -0.0003629300000000, -0.0003185200000000, 0.0000986800000000 ] - [ 0.0001308100000000, 0.0004144700000000, -0.0121849300000000 ] - [ 0.0001251300000000, 0.0004350400000000, -0.0027561600000000 ] - [ 0.0001249300000000, 0.0004399800000000, -0.0012450200000000 ] - [ 0.0001346600000000, 0.0004440400000000, 0.0036159100000000 ] - [ 0.0001178100000000, 0.0004394800000000, 0.0026573100000000 ] - [ 0.0001256500000000, 0.0004407300000000, 0.0009849900000000 ] - [ -0.0007174900000000, -0.0019868600000000, -0.3900591100000000 ] - [ -0.0008918500000000, -0.0010305400000000, -0.0025019600000000 ] - [ -0.0008985400000000, -0.0010376200000000, -0.0025020000000000 ] - [ -0.0008901400000000, -0.0010342500000000, 0.0035977200000000 ] - [ -0.0008939600000000, -0.0010346500000000, 0.0012930600000000 ] - [ -0.0008940800000000, -0.0010393900000000, 0.0012930600000000 ] - [ -0.0010557800000000, 0.0064056700000000, 0.0153177300000000 ] - [ -0.0011988300000000, 0.0015844300000000, 0.0006823400000000 ] - [ 0.0002120300000000, 0.0007762000000000, 0.0006837200000000 ] - [ -0.0009338200000000, -0.0044240900000000, 0.0154544300000000 ] - [ -0.0005899800000000, 0.0004838700000000, 0.0006887400000000 ] - [ -0.0019952100000000, 0.0012946400000000, 0.0006873200000000 ] - [ 0.0002253600000000, 0.0003422100000000, 0.0003960000000000 ] - [ 0.0005422000000000, 0.0006784400000000, 0.0008444200000000 ] - [ 0.0008358100000000, 0.0010302900000000, 0.0000147100000000 ] - [ 0.0015679000000000, 0.0017297800000000, 0.0003959000000000 ] - [ 0.0012448100000000, 0.0013901300000000, 0.0008467100000000 ] - [ 0.0009535100000000, 0.0010404300000000, 0.0000156600000000 ] - [ 0.0008943900000000, -0.0010350700000000, -0.0004887800000000 ] - [ 0.0008944500000000, -0.0010351400000000, -0.0005466800000000 ] - [ 0.0008943000000000, -0.0010349300000000, -0.0003635900000000 ] - [ 0.0008939700000000, -0.0010345700000000, 0.0007687000000000 ] - [ 0.0008941800000000, -0.0010348300000000, 0.0005883400000000 ] - [ 0.0008939400000000, -0.0010348200000000, 0.0003089700000000 ]