# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/292c07ed-254c-42f4-ba65-95a163807a41/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 Cs2CdI4 / Pnma (62) / materials id 568134](https://mdr.nims.go.jp/datasets/39b73c9d-2097-4377-993b-899e17c2bd6e) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 10.754694890000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.412414920000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.866191890000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.977171660000000, 0.250000000000000, 0.333299280000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.110924160000000, 0.250000000000000, 0.929085350000000 ] mass: 132.905452 - symbol: Cs # 3 coordinates: [ 0.889075840000000, 0.750000000000000, 0.070914650000000 ] mass: 132.905452 - symbol: Cs # 4 coordinates: [ 0.610924160000000, 0.250000000000000, 0.570914650000000 ] mass: 132.905452 - symbol: Cs # 5 coordinates: [ 0.477171660000000, 0.250000000000000, 0.166700720000000 ] mass: 132.905452 - symbol: Cs # 6 coordinates: [ 0.022828340000000, 0.750000000000000, 0.666700720000000 ] mass: 132.905452 - symbol: Cs # 7 coordinates: [ 0.389075840000000, 0.750000000000000, 0.429085350000000 ] mass: 132.905452 - symbol: Cs # 8 coordinates: [ 0.522828340000000, 0.750000000000000, 0.833299280000000 ] mass: 132.905452 - symbol: Cd # 9 coordinates: [ 0.222621650000000, 0.250000000000000, 0.576049860000000 ] mass: 112.411000 - symbol: Cd # 10 coordinates: [ 0.722621650000000, 0.250000000000000, 0.923950140000000 ] mass: 112.411000 - symbol: Cd # 11 coordinates: [ 0.777378350000000, 0.750000000000000, 0.423950140000000 ] mass: 112.411000 - symbol: Cd # 12 coordinates: [ 0.277378350000000, 0.750000000000000, 0.076049860000000 ] mass: 112.411000 - symbol: I # 13 coordinates: [ 0.668502430000000, 0.484920350000000, 0.345792450000000 ] mass: 126.904470 - symbol: I # 14 coordinates: [ 0.831497570000000, 0.984920350000000, 0.845792450000000 ] mass: 126.904470 - symbol: I # 15 coordinates: [ 0.682918610000000, 0.750000000000000, 0.598866190000000 ] mass: 126.904470 - symbol: I # 16 coordinates: [ 0.967804920000000, 0.250000000000000, 0.592844390000000 ] mass: 126.904470 - symbol: I # 17 coordinates: [ 0.168502430000000, 0.015079650000000, 0.154207550000000 ] mass: 126.904470 - symbol: I # 18 coordinates: [ 0.317081390000000, 0.250000000000000, 0.401133810000000 ] mass: 126.904470 - symbol: I # 19 coordinates: [ 0.331497570000000, 0.984920350000000, 0.654207550000000 ] mass: 126.904470 - symbol: I # 20 coordinates: [ 0.182918610000000, 0.750000000000000, 0.901133810000000 ] mass: 126.904470 - symbol: I # 21 coordinates: [ 0.532195080000000, 0.750000000000000, 0.092844390000000 ] mass: 126.904470 - symbol: I # 22 coordinates: [ 0.032195080000000, 0.750000000000000, 0.407155610000000 ] mass: 126.904470 - symbol: I # 23 coordinates: [ 0.668502430000000, 0.015079650000000, 0.345792450000000 ] mass: 126.904470 - symbol: I # 24 coordinates: [ 0.831497570000000, 0.515079650000000, 0.845792450000000 ] mass: 126.904470 - symbol: I # 25 coordinates: [ 0.817081390000000, 0.250000000000000, 0.098866190000000 ] mass: 126.904470 - symbol: I # 26 coordinates: [ 0.331497570000000, 0.515079650000000, 0.654207550000000 ] mass: 126.904470 - symbol: I # 27 coordinates: [ 0.467804920000000, 0.250000000000000, 0.907155610000000 ] mass: 126.904470 - symbol: I # 28 coordinates: [ 0.168502430000000, 0.484920350000000, 0.154207550000000 ] mass: 126.904470 reciprocal_lattice: # without 2pi - [ 0.092982647134864, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.118871930297038, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.067266722197543 ] # c*unit_cell: lattice: - [ 10.754694890000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.412414920000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.866191890000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.977171660000000, 0.250000000000000, 0.333299280000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.110924160000000, 0.250000000000000, 0.929085350000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.889075840000000, 0.750000000000000, 0.070914650000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 4 coordinates: [ 0.610924160000000, 0.250000000000000, 0.570914650000000 ] mass: 132.905452 reduced_to: 4 - symbol: Cs # 5 coordinates: [ 0.477171660000000, 0.250000000000000, 0.166700720000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 6 coordinates: [ 0.022828340000000, 0.750000000000000, 0.666700720000000 ] mass: 132.905452 reduced_to: 6 - symbol: Cs # 7 coordinates: [ 0.389075840000000, 0.750000000000000, 0.429085350000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 8 coordinates: [ 0.522828340000000, 0.750000000000000, 0.833299280000000 ] mass: 132.905452 reduced_to: 8 - symbol: Cd # 9 coordinates: [ 0.222621650000000, 0.250000000000000, 0.576049860000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 10 coordinates: [ 0.722621650000000, 0.250000000000000, 0.923950140000000 ] mass: 112.411000 reduced_to: 10 - symbol: Cd # 11 coordinates: [ 0.777378350000000, 0.750000000000000, 0.423950140000000 ] mass: 112.411000 reduced_to: 11 - symbol: Cd # 12 coordinates: [ 0.277378350000000, 0.750000000000000, 0.076049860000000 ] mass: 112.411000 reduced_to: 12 - symbol: I # 13 coordinates: [ 0.668502430000000, 0.484920350000000, 0.345792450000000 ] mass: 126.904470 reduced_to: 13 - symbol: I # 14 coordinates: [ 0.831497570000000, 0.984920350000000, 0.845792450000000 ] mass: 126.904470 reduced_to: 14 - symbol: I # 15 coordinates: [ 0.682918610000000, 0.750000000000000, 0.598866190000000 ] mass: 126.904470 reduced_to: 15 - symbol: I # 16 coordinates: [ 0.967804920000000, 0.250000000000000, 0.592844390000000 ] mass: 126.904470 reduced_to: 16 - symbol: I # 17 coordinates: [ 0.168502430000000, 0.015079650000000, 0.154207550000000 ] mass: 126.904470 reduced_to: 17 - symbol: I # 18 coordinates: [ 0.317081390000000, 0.250000000000000, 0.401133810000000 ] mass: 126.904470 reduced_to: 18 - symbol: I # 19 coordinates: [ 0.331497570000000, 0.984920350000000, 0.654207550000000 ] mass: 126.904470 reduced_to: 19 - symbol: I # 20 coordinates: [ 0.182918610000000, 0.750000000000000, 0.901133810000000 ] mass: 126.904470 reduced_to: 20 - symbol: I # 21 coordinates: [ 0.532195080000000, 0.750000000000000, 0.092844390000000 ] mass: 126.904470 reduced_to: 21 - symbol: I # 22 coordinates: [ 0.032195080000000, 0.750000000000000, 0.407155610000000 ] mass: 126.904470 reduced_to: 22 - symbol: I # 23 coordinates: [ 0.668502430000000, 0.015079650000000, 0.345792450000000 ] mass: 126.904470 reduced_to: 23 - symbol: I # 24 coordinates: [ 0.831497570000000, 0.515079650000000, 0.845792450000000 ] mass: 126.904470 reduced_to: 24 - symbol: I # 25 coordinates: [ 0.817081390000000, 0.250000000000000, 0.098866190000000 ] mass: 126.904470 reduced_to: 25 - symbol: I # 26 coordinates: [ 0.331497570000000, 0.515079650000000, 0.654207550000000 ] mass: 126.904470 reduced_to: 26 - symbol: I # 27 coordinates: [ 0.467804920000000, 0.250000000000000, 0.907155610000000 ] mass: 126.904470 reduced_to: 27 - symbol: I # 28 coordinates: [ 0.168502430000000, 0.484920350000000, 0.154207550000000 ] mass: 126.904470 reduced_to: 28supercell: lattice: - [ 21.509389779999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 16.824829840000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.866191890000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.488585830000000, 0.125000000000000, 0.333299280000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.988585830000000, 0.125000000000000, 0.333299280000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 3 coordinates: [ 0.488585830000000, 0.625000000000000, 0.333299280000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.988585830000000, 0.625000000000000, 0.333299280000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 5 coordinates: [ 0.055462080000000, 0.125000000000000, 0.929085350000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 6 coordinates: [ 0.555462080000000, 0.125000000000000, 0.929085350000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 7 coordinates: [ 0.055462080000000, 0.625000000000000, 0.929085350000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 8 coordinates: [ 0.555462080000000, 0.625000000000000, 0.929085350000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 9 coordinates: [ 0.444537920000000, 0.375000000000000, 0.070914650000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 10 coordinates: [ 0.944537920000000, 0.375000000000000, 0.070914650000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 11 coordinates: [ 0.444537920000000, 0.875000000000000, 0.070914650000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 12 coordinates: [ 0.944537920000000, 0.875000000000000, 0.070914650000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 13 coordinates: [ 0.305462080000000, 0.125000000000000, 0.570914650000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 14 coordinates: [ 0.805462080000000, 0.125000000000000, 0.570914650000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 15 coordinates: [ 0.305462080000000, 0.625000000000000, 0.570914650000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 16 coordinates: [ 0.805462080000000, 0.625000000000000, 0.570914650000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 17 coordinates: [ 0.238585830000000, 0.125000000000000, 0.166700720000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 18 coordinates: [ 0.738585830000000, 0.125000000000000, 0.166700720000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 19 coordinates: [ 0.238585830000000, 0.625000000000000, 0.166700720000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 20 coordinates: [ 0.738585830000000, 0.625000000000000, 0.166700720000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 21 coordinates: [ 0.011414170000000, 0.375000000000000, 0.666700720000000 ] mass: 132.905452 reduced_to: 21 - symbol: Cs # 22 coordinates: [ 0.511414170000000, 0.375000000000000, 0.666700720000000 ] mass: 132.905452 reduced_to: 21 - symbol: Cs # 23 coordinates: [ 0.011414170000000, 0.875000000000000, 0.666700720000000 ] mass: 132.905452 reduced_to: 21 - symbol: Cs # 24 coordinates: [ 0.511414170000000, 0.875000000000000, 0.666700720000000 ] mass: 132.905452 reduced_to: 21 - symbol: Cs # 25 coordinates: [ 0.194537920000000, 0.375000000000000, 0.429085350000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 26 coordinates: [ 0.694537920000000, 0.375000000000000, 0.429085350000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 27 coordinates: [ 0.194537920000000, 0.875000000000000, 0.429085350000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 28 coordinates: [ 0.694537920000000, 0.875000000000000, 0.429085350000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 29 coordinates: [ 0.261414170000000, 0.375000000000000, 0.833299280000000 ] mass: 132.905452 reduced_to: 29 - symbol: Cs # 30 coordinates: [ 0.761414170000000, 0.375000000000000, 0.833299280000000 ] mass: 132.905452 reduced_to: 29 - symbol: Cs # 31 coordinates: [ 0.261414170000000, 0.875000000000000, 0.833299280000000 ] mass: 132.905452 reduced_to: 29 - symbol: Cs # 32 coordinates: [ 0.761414170000000, 0.875000000000000, 0.833299280000000 ] mass: 132.905452 reduced_to: 29 - symbol: Cd # 33 coordinates: [ 0.111310825000000, 0.125000000000000, 0.576049860000000 ] mass: 112.411000 reduced_to: 33 - symbol: Cd # 34 coordinates: [ 0.611310825000000, 0.125000000000000, 0.576049860000000 ] mass: 112.411000 reduced_to: 33 - symbol: Cd # 35 coordinates: [ 0.111310825000000, 0.625000000000000, 0.576049860000000 ] mass: 112.411000 reduced_to: 33 - symbol: Cd # 36 coordinates: [ 0.611310825000000, 0.625000000000000, 0.576049860000000 ] mass: 112.411000 reduced_to: 33 - symbol: Cd # 37 coordinates: [ 0.361310825000000, 0.125000000000000, 0.923950140000000 ] mass: 112.411000 reduced_to: 37 - symbol: Cd # 38 coordinates: [ 0.861310825000000, 0.125000000000000, 0.923950140000000 ] mass: 112.411000 reduced_to: 37 - symbol: Cd # 39 coordinates: [ 0.361310825000000, 0.625000000000000, 0.923950140000000 ] mass: 112.411000 reduced_to: 37 - symbol: Cd # 40 coordinates: [ 0.861310825000000, 0.625000000000000, 0.923950140000000 ] mass: 112.411000 reduced_to: 37 - symbol: Cd # 41 coordinates: [ 0.388689175000000, 0.375000000000000, 0.423950140000000 ] mass: 112.411000 reduced_to: 41 - symbol: Cd # 42 coordinates: [ 0.888689175000000, 0.375000000000000, 0.423950140000000 ] mass: 112.411000 reduced_to: 41 - symbol: Cd # 43 coordinates: [ 0.388689175000000, 0.875000000000000, 0.423950140000000 ] mass: 112.411000 reduced_to: 41 - symbol: Cd # 44 coordinates: [ 0.888689175000000, 0.875000000000000, 0.423950140000000 ] mass: 112.411000 reduced_to: 41 - symbol: Cd # 45 coordinates: [ 0.138689175000000, 0.375000000000000, 0.076049860000000 ] mass: 112.411000 reduced_to: 45 - symbol: Cd # 46 coordinates: [ 0.638689175000000, 0.375000000000000, 0.076049860000000 ] mass: 112.411000 reduced_to: 45 - symbol: Cd # 47 coordinates: [ 0.138689175000000, 0.875000000000000, 0.076049860000000 ] mass: 112.411000 reduced_to: 45 - symbol: Cd # 48 coordinates: [ 0.638689175000000, 0.875000000000000, 0.076049860000000 ] mass: 112.411000 reduced_to: 45 - symbol: I # 49 coordinates: [ 0.334251215000000, 0.242460175000000, 0.345792450000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 50 coordinates: [ 0.834251215000000, 0.242460175000000, 0.345792450000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 51 coordinates: [ 0.334251215000000, 0.742460175000000, 0.345792450000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 52 coordinates: [ 0.834251215000000, 0.742460175000000, 0.345792450000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 53 coordinates: [ 0.415748785000000, 0.492460175000000, 0.845792450000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 54 coordinates: [ 0.915748785000000, 0.492460175000000, 0.845792450000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 55 coordinates: [ 0.415748785000000, 0.992460175000000, 0.845792450000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 56 coordinates: [ 0.915748785000000, 0.992460175000000, 0.845792450000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 57 coordinates: [ 0.341459305000000, 0.375000000000000, 0.598866190000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 58 coordinates: [ 0.841459305000000, 0.375000000000000, 0.598866190000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 59 coordinates: [ 0.341459305000000, 0.875000000000000, 0.598866190000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 60 coordinates: [ 0.841459305000000, 0.875000000000000, 0.598866190000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 61 coordinates: [ 0.483902460000000, 0.125000000000000, 0.592844390000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 62 coordinates: [ 0.983902460000000, 0.125000000000000, 0.592844390000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 63 coordinates: [ 0.483902460000000, 0.625000000000000, 0.592844390000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 64 coordinates: [ 0.983902460000000, 0.625000000000000, 0.592844390000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 65 coordinates: [ 0.084251215000000, 0.007539825000000, 0.154207550000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 66 coordinates: [ 0.584251215000000, 0.007539825000000, 0.154207550000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 67 coordinates: [ 0.084251215000000, 0.507539825000000, 0.154207550000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 68 coordinates: [ 0.584251215000000, 0.507539825000000, 0.154207550000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 69 coordinates: [ 0.158540695000000, 0.125000000000000, 0.401133810000000 ] mass: 126.904470 reduced_to: 69 - symbol: I # 70 coordinates: [ 0.658540695000000, 0.125000000000000, 0.401133810000000 ] mass: 126.904470 reduced_to: 69 - symbol: I # 71 coordinates: [ 0.158540695000000, 0.625000000000000, 0.401133810000000 ] mass: 126.904470 reduced_to: 69 - symbol: I # 72 coordinates: [ 0.658540695000000, 0.625000000000000, 0.401133810000000 ] mass: 126.904470 reduced_to: 69 - symbol: I # 73 coordinates: [ 0.165748785000000, 0.492460175000000, 0.654207550000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 74 coordinates: [ 0.665748785000000, 0.492460175000000, 0.654207550000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 75 coordinates: [ 0.165748785000000, 0.992460175000000, 0.654207550000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 76 coordinates: [ 0.665748785000000, 0.992460175000000, 0.654207550000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 77 coordinates: [ 0.091459305000000, 0.375000000000000, 0.901133810000000 ] mass: 126.904470 reduced_to: 77 - symbol: I # 78 coordinates: [ 0.591459305000000, 0.375000000000000, 0.901133810000000 ] mass: 126.904470 reduced_to: 77 - symbol: I # 79 coordinates: [ 0.091459305000000, 0.875000000000000, 0.901133810000000 ] mass: 126.904470 reduced_to: 77 - symbol: I # 80 coordinates: [ 0.591459305000000, 0.875000000000000, 0.901133810000000 ] mass: 126.904470 reduced_to: 77 - symbol: I # 81 coordinates: [ 0.266097540000000, 0.375000000000000, 0.092844390000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 82 coordinates: [ 0.766097540000000, 0.375000000000000, 0.092844390000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 83 coordinates: [ 0.266097540000000, 0.875000000000000, 0.092844390000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 84 coordinates: [ 0.766097540000000, 0.875000000000000, 0.092844390000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 85 coordinates: [ 0.016097540000000, 0.375000000000000, 0.407155610000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 86 coordinates: [ 0.516097540000000, 0.375000000000000, 0.407155610000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 87 coordinates: [ 0.016097540000000, 0.875000000000000, 0.407155610000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 88 coordinates: [ 0.516097540000000, 0.875000000000000, 0.407155610000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 89 coordinates: [ 0.334251215000000, 0.007539825000000, 0.345792450000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 90 coordinates: [ 0.834251215000000, 0.007539825000000, 0.345792450000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 91 coordinates: [ 0.334251215000000, 0.507539825000000, 0.345792450000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 92 coordinates: [ 0.834251215000000, 0.507539825000000, 0.345792450000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 93 coordinates: [ 0.415748785000000, 0.257539825000000, 0.845792450000000 ] mass: 126.904470 reduced_to: 93 - symbol: I # 94 coordinates: [ 0.915748785000000, 0.257539825000000, 0.845792450000000 ] mass: 126.904470 reduced_to: 93 - symbol: I # 95 coordinates: [ 0.415748785000000, 0.757539825000000, 0.845792450000000 ] mass: 126.904470 reduced_to: 93 - symbol: I # 96 coordinates: [ 0.915748785000000, 0.757539825000000, 0.845792450000000 ] mass: 126.904470 reduced_to: 93 - symbol: I # 97 coordinates: [ 0.408540695000000, 0.125000000000000, 0.098866190000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 98 coordinates: [ 0.908540695000000, 0.125000000000000, 0.098866190000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 99 coordinates: [ 0.408540695000000, 0.625000000000000, 0.098866190000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 100 coordinates: [ 0.908540695000000, 0.625000000000000, 0.098866190000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 101 coordinates: [ 0.165748785000000, 0.257539825000000, 0.654207550000000 ] mass: 126.904470 reduced_to: 101 - symbol: I # 102 coordinates: [ 0.665748785000000, 0.257539825000000, 0.654207550000000 ] mass: 126.904470 reduced_to: 101 - symbol: I # 103 coordinates: [ 0.165748785000000, 0.757539825000000, 0.654207550000000 ] mass: 126.904470 reduced_to: 101 - symbol: I # 104 coordinates: [ 0.665748785000000, 0.757539825000000, 0.654207550000000 ] mass: 126.904470 reduced_to: 101 - symbol: I # 105 coordinates: [ 0.233902460000000, 0.125000000000000, 0.907155610000000 ] mass: 126.904470 reduced_to: 105 - symbol: I # 106 coordinates: [ 0.733902460000000, 0.125000000000000, 0.907155610000000 ] mass: 126.904470 reduced_to: 105 - symbol: I # 107 coordinates: [ 0.233902460000000, 0.625000000000000, 0.907155610000000 ] mass: 126.904470 reduced_to: 105 - symbol: I # 108 coordinates: [ 0.733902460000000, 0.625000000000000, 0.907155610000000 ] mass: 126.904470 reduced_to: 105 - symbol: I # 109 coordinates: [ 0.084251215000000, 0.242460175000000, 0.154207550000000 ] mass: 126.904470 reduced_to: 109 - symbol: I # 110 coordinates: [ 0.584251215000000, 0.242460175000000, 0.154207550000000 ] mass: 126.904470 reduced_to: 109 - symbol: I # 111 coordinates: [ 0.084251215000000, 0.742460175000000, 0.154207550000000 ] mass: 126.904470 reduced_to: 109 - symbol: I # 112 coordinates: [ 0.584251215000000, 0.742460175000000, 0.154207550000000 ] mass: 126.904470 reduced_to: 109born_effective_charge:- # 1 (Cs) - [ 1.388555030000000, 0.000000000000000, 0.024101480000000 ] - [ 0.000000000000000, 1.357205220000000, 0.000000000000000 ] - [ -0.031248470000000, 0.000000000000000, 1.438379520000000 ]- # 2 (Cs) - [ 1.514152130000000, 0.000000000000000, 0.028407120000000 ] - [ 0.000000000000000, 1.410879570000000, 0.000000000000000 ] - [ 0.043090390000000, 0.000000000000000, 1.184913680000000 ]- # 3 (Cs) - [ 1.514152130000000, 0.000000000000000, 0.028407120000000 ] - [ 0.000000000000000, 1.410879570000000, 0.000000000000000 ] - [ 0.043090390000000, 0.000000000000000, 1.184913680000000 ]- # 4 (Cs) - [ 1.514152130000000, 0.000000000000000, -0.028407120000000 ] - [ 0.000000000000000, 1.410879570000000, 0.000000000000000 ] - [ -0.043090390000000, 0.000000000000000, 1.184913680000000 ]- # 5 (Cs) - [ 1.388555030000000, 0.000000000000000, -0.024101480000000 ] - [ 0.000000000000000, 1.357205220000000, 0.000000000000000 ] - [ 0.031248470000000, 0.000000000000000, 1.438379520000000 ]- # 6 (Cs) - [ 1.388555030000000, 0.000000000000000, 0.024101480000000 ] - [ 0.000000000000000, 1.357205220000000, 0.000000000000000 ] - [ -0.031248470000000, 0.000000000000000, 1.438379520000000 ]- # 7 (Cs) - [ 1.514152130000000, 0.000000000000000, -0.028407120000000 ] - [ 0.000000000000000, 1.410879570000000, 0.000000000000000 ] - [ -0.043090390000000, 0.000000000000000, 1.184913680000000 ]- # 8 (Cs) - [ 1.388555030000000, 0.000000000000000, -0.024101480000000 ] - [ 0.000000000000000, 1.357205220000000, 0.000000000000000 ] - [ 0.031248470000000, 0.000000000000000, 1.438379520000000 ]- # 9 (Cd) - [ 1.998974100000000, 0.000000000000000, -0.036277450000000 ] - [ 0.000000000000000, 2.145764080000000, 0.000000000000000 ] - [ -0.041432180000000, 0.000000000000000, 1.728576640000000 ]- # 10 (Cd) - [ 1.998974100000000, 0.000000000000000, 0.036277450000000 ] - [ 0.000000000000000, 2.145764080000000, 0.000000000000000 ] - [ 0.041432180000000, 0.000000000000000, 1.728576640000000 ]- # 11 (Cd) - [ 1.998974100000000, 0.000000000000000, -0.036277450000000 ] - [ 0.000000000000000, 2.145764080000000, 0.000000000000000 ] - [ -0.041432180000000, 0.000000000000000, 1.728576640000000 ]- # 12 (Cd) - [ 1.998974100000000, 0.000000000000000, 0.036277450000000 ] - [ 0.000000000000000, 2.145764080000000, 0.000000000000000 ] - [ 0.041432180000000, 0.000000000000000, 1.728576640000000 ]- # 13 (I) - [ -1.046326520000000, -0.148773890000000, -0.136980960000000 ] - [ -0.375854520000000, -1.705109660000000, -0.472109760000000 ] - [ -0.111990670000000, -0.360010500000000, -0.970005710000000 ]- # 14 (I) - [ -1.046326520000000, 0.148773890000000, 0.136980960000000 ] - [ 0.375854520000000, -1.705109660000000, -0.472109760000000 ] - [ 0.111990670000000, -0.360010500000000, -0.970005710000000 ]- # 15 (I) - [ -1.053819720000000, 0.000000000000000, 0.208370610000000 ] - [ 0.000000000000000, -0.776247980000000, 0.000000000000000 ] - [ 0.260881030000000, 0.000000000000000, -1.610667430000000 ]- # 16 (I) - [ -1.755208510000000, 0.000000000000000, -0.006114420000000 ] - [ 0.000000000000000, -0.727381560000000, 0.000000000000000 ] - [ 0.026094230000000, 0.000000000000000, -0.801190980000000 ]- # 17 (I) - [ -1.046326520000000, 0.148773890000000, 0.136980960000000 ] - [ 0.375854520000000, -1.705109660000000, -0.472109760000000 ] - [ 0.111990670000000, -0.360010500000000, -0.970005710000000 ]- # 18 (I) - [ -1.053819720000000, 0.000000000000000, 0.208370610000000 ] - [ 0.000000000000000, -0.776247980000000, 0.000000000000000 ] - [ 0.260881030000000, 0.000000000000000, -1.610667430000000 ]- # 19 (I) - [ -1.046326520000000, 0.148773890000000, -0.136980960000000 ] - [ 0.375854520000000, -1.705109660000000, 0.472109760000000 ] - [ -0.111990670000000, 0.360010500000000, -0.970005710000000 ]- # 20 (I) - [ -1.053819720000000, 0.000000000000000, -0.208370610000000 ] - [ 0.000000000000000, -0.776247980000000, 0.000000000000000 ] - [ -0.260881030000000, 0.000000000000000, -1.610667430000000 ]- # 21 (I) - [ -1.755208510000000, 0.000000000000000, 0.006114420000000 ] - [ 0.000000000000000, -0.727381560000000, 0.000000000000000 ] - [ -0.026094230000000, 0.000000000000000, -0.801190980000000 ]- # 22 (I) - [ -1.755208510000000, 0.000000000000000, -0.006114420000000 ] - [ 0.000000000000000, -0.727381560000000, 0.000000000000000 ] - [ 0.026094230000000, 0.000000000000000, -0.801190980000000 ]- # 23 (I) - [ -1.046326520000000, 0.148773890000000, -0.136980960000000 ] - [ 0.375854520000000, -1.705109660000000, 0.472109760000000 ] - [ -0.111990670000000, 0.360010500000000, -0.970005710000000 ]- # 24 (I) - [ -1.046326520000000, -0.148773890000000, 0.136980960000000 ] - [ -0.375854520000000, -1.705109660000000, 0.472109760000000 ] - [ 0.111990670000000, 0.360010500000000, -0.970005710000000 ]- # 25 (I) - [ -1.053819720000000, 0.000000000000000, -0.208370610000000 ] - [ 0.000000000000000, -0.776247980000000, 0.000000000000000 ] - [ -0.260881030000000, 0.000000000000000, -1.610667430000000 ]- # 26 (I) - [ -1.046326520000000, -0.148773890000000, -0.136980960000000 ] - [ -0.375854520000000, -1.705109660000000, -0.472109760000000 ] - [ -0.111990670000000, -0.360010500000000, -0.970005710000000 ]- # 27 (I) - [ -1.755208510000000, 0.000000000000000, 0.006114420000000 ] - [ 0.000000000000000, -0.727381560000000, 0.000000000000000 ] - [ -0.026094230000000, 0.000000000000000, -0.801190980000000 ]- # 28 (I) - [ -1.046326520000000, -0.148773890000000, 0.136980960000000 ] - [ -0.375854520000000, -1.705109660000000, 0.472109760000000 ] - [ 0.111990670000000, 0.360010500000000, -0.970005710000000 ]dielectric_constant: - [ 3.557784050000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.838895770000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.410120340000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0129938500000000, 0.0000000000000000, -0.0003547700000000 ] - [ 0.0003253200000000, 0.0000000000000000, -0.0000335300000000 ] - [ -0.0002412700000000, 0.0000000000000000, -0.0000062900000000 ] - [ 0.0001917000000000, 0.0000000000000000, -0.0000514000000000 ] - [ 0.0003620700000000, 0.0000000000000000, -0.0001027600000000 ] - [ -0.0002568000000000, 0.0000000000000000, -0.0002914700000000 ] - [ 0.0002860700000000, 0.0000000000000000, -0.0000987800000000 ] - [ 0.0000280700000000, 0.0000000000000000, -0.0001610800000000 ] - [ -0.0006661700000000, -0.0001329000000000, 0.0001984200000000 ] - [ -0.0000294900000000, 0.0000106400000000, 0.0001049900000000 ] - [ -0.0006661700000000, 0.0001329000000000, 0.0001984200000000 ] - [ -0.0000294900000000, -0.0000106400000000, 0.0001049900000000 ] - [ 0.0005055800000000, 0.0000000000000000, -0.0006953800000000 ] - [ 0.0006076500000000, 0.0000000000000000, 0.0003168300000000 ] - [ 0.0001530400000000, 0.0000000000000000, 0.0000261000000000 ] - [ 0.0002460200000000, 0.0000000000000000, 0.0001224100000000 ] - [ 0.0005610000000000, 0.0000000000000000, 0.0003986400000000 ] - [ 0.0005635300000000, 0.0000000000000000, -0.0002667500000000 ] - [ 0.0000988100000000, 0.0000000000000000, 0.0001245900000000 ] - [ 0.0000987700000000, 0.0000000000000000, 0.0000638300000000 ] - [ 0.0000865300000000, -0.0000104800000000, 0.0000527800000000 ] - [ -0.0003912600000000, 0.0000401500000000, 0.0000286100000000 ] - [ 0.0000865300000000, 0.0000104800000000, 0.0000527800000000 ] - [ -0.0003912600000000, -0.0000401500000000, 0.0000286100000000 ] - [ 0.0001323700000000, -0.0002176200000000, -0.0002313800000000 ] - [ -0.0001310100000000, 0.0004354600000000, -0.0000203800000000 ] - [ 0.0001323700000000, 0.0002176200000000, -0.0002313800000000 ] - [ -0.0001310100000000, -0.0004354600000000, -0.0000203800000000 ] - [ -0.0000692100000000, -0.0000505900000000, -0.0000796900000000 ] - [ 0.0000304100000000, 0.0000620100000000, -0.0000582600000000 ] - [ -0.0000692100000000, 0.0000505900000000, -0.0000796900000000 ] - [ 0.0000304100000000, -0.0000620100000000, -0.0000582600000000 ] - [ 0.0000526100000000, 0.0000000000000000, -0.0000546200000000 ] - [ -0.0009963500000000, 0.0000000000000000, 0.0023741100000000 ] - [ -0.0000887300000000, 0.0000000000000000, 0.0001531100000000 ] - [ -0.0005314400000000, 0.0000000000000000, 0.0001345400000000 ] - [ -0.0000910200000000, 0.0000000000000000, 0.0006517200000000 ] - [ -0.0000474200000000, 0.0000000000000000, -0.0001935000000000 ] - [ -0.0003492100000000, 0.0000000000000000, -0.0001669800000000 ] - [ -0.0001739600000000, 0.0000000000000000, -0.0001680900000000 ] - [ -0.0009046000000000, -0.0013842000000000, -0.0008343200000000 ] - [ 0.0005471100000000, 0.0001725000000000, -0.0000884500000000 ] - [ -0.0009046000000000, 0.0013842000000000, -0.0008343200000000 ] - [ 0.0005471100000000, -0.0001725000000000, -0.0000884500000000 ] - [ 0.0004658900000000, -0.0000397100000000, 0.0001920400000000 ] - [ 0.0006050200000000, 0.0007893500000000, -0.0001867700000000 ] - [ 0.0004658900000000, 0.0000397100000000, 0.0001920400000000 ] - [ 0.0006050200000000, -0.0007893500000000, -0.0001867700000000 ] - [ 0.0033470700000000, -0.0004836300000000, 0.0002193700000000 ] - [ -0.0000848300000000, 0.0002758300000000, -0.0001184700000000 ] - [ 0.0003009900000000, 0.0000939700000000, -0.0000616700000000 ] - [ 0.0000946600000000, 0.0004813200000000, -0.0000633300000000 ] - [ -0.0001333300000000, 0.0004482500000000, -0.0000386300000000 ] - [ -0.0003160800000000, 0.0004344900000000, -0.0000404500000000 ] - [ -0.0000217000000000, 0.0002977700000000, -0.0002818100000000 ] - [ -0.0003540500000000, 0.0004652700000000, -0.0000277200000000 ] - [ 0.0000072600000000, 0.0002147700000000, 0.0002886200000000 ] - [ -0.0001986300000000, -0.0000515000000000, -0.0000729800000000 ] - [ 0.0000072600000000, -0.0002147700000000, 0.0002886200000000 ] - [ -0.0001986300000000, 0.0000515000000000, -0.0000729800000000 ] - [ 0.0008995900000000, 0.0000000000000000, -0.0008425300000000 ] - [ -0.0005699800000000, 0.0000000000000000, -0.0003537900000000 ] - [ -0.0000544800000000, 0.0000000000000000, -0.0003709300000000 ] - [ -0.0004292400000000, 0.0000000000000000, -0.0003763400000000 ] - [ 0.0000310400000000, -0.0004586400000000, 0.0000319600000000 ] - [ 0.0009159900000000, -0.0008665700000000, -0.0007116300000000 ] - [ 0.0000811000000000, -0.0003963900000000, 0.0000622000000000 ] - [ 0.0003073400000000, -0.0006671900000000, 0.0000119300000000 ] - [ -0.0002782400000000, 0.0000000000000000, 0.0002350100000000 ] - [ 0.0054466300000000, 0.0000000000000000, 0.0007546500000000 ] - [ -0.0000440900000000, 0.0000000000000000, 0.0000799100000000 ] - [ 0.0001182200000000, 0.0000000000000000, 0.0000446200000000 ] - [ -0.0003133400000000, 0.0004726600000000, 0.0000715300000000 ] - [ -0.0001569600000000, 0.0003712900000000, 0.0000758900000000 ] - [ -0.0003675800000000, 0.0003996200000000, 0.0001157700000000 ] - [ -0.0001992400000000, 0.0007087000000000, -0.0003178600000000 ] - [ -0.0001960300000000, 0.0000141700000000, 0.0000122300000000 ] - [ 0.0000333400000000, -0.0001581900000000, 0.0003598000000000 ] - [ -0.0001960300000000, -0.0000141700000000, 0.0000122300000000 ] - [ 0.0000333400000000, 0.0001581900000000, 0.0003598000000000 ] - [ 0.0000755900000000, 0.0000838100000000, -0.0004628100000000 ] - [ 0.0000277700000000, -0.0001152900000000, -0.0003192700000000 ] - [ 0.0000755900000000, -0.0000838100000000, -0.0004628100000000 ] - [ 0.0000277700000000, 0.0001152900000000, -0.0003192700000000 ] - [ -0.0000674100000000, -0.0000169200000000, 0.0003658900000000 ] - [ 0.0012002700000000, 0.0000148800000000, 0.0004078100000000 ] - [ -0.0000674100000000, 0.0000169200000000, 0.0003658900000000 ] - [ 0.0012002700000000, -0.0000148800000000, 0.0004078100000000 ] - [ 0.0033470700000000, 0.0004836300000000, 0.0002193700000000 ] - [ -0.0000848300000000, -0.0002758300000000, -0.0001184700000000 ] - [ 0.0003009900000000, -0.0000939700000000, -0.0000616700000000 ] - [ 0.0000946600000000, -0.0004813200000000, -0.0000633300000000 ] - [ -0.0000217000000000, -0.0002977700000000, -0.0002818100000000 ] - [ -0.0003540500000000, -0.0004652700000000, -0.0000277200000000 ] - [ -0.0001333300000000, -0.0004482500000000, -0.0000386300000000 ] - [ -0.0003160800000000, -0.0004344900000000, -0.0000404500000000 ] - [ 0.0005587000000000, 0.0000000000000000, 0.0006506100000000 ] - [ -0.0001181900000000, 0.0000000000000000, -0.0000391600000000 ] - [ 0.0001521600000000, 0.0000000000000000, -0.0000533800000000 ] - [ -0.0000357200000000, 0.0000000000000000, -0.0000658600000000 ] - [ -0.0003675800000000, -0.0003996200000000, 0.0001157700000000 ] - [ -0.0001992400000000, -0.0007087000000000, -0.0003178600000000 ] - [ -0.0003133400000000, -0.0004726600000000, 0.0000715300000000 ] - [ -0.0001569600000000, -0.0003712900000000, 0.0000758900000000 ] - [ -0.0003407500000000, 0.0000000000000000, 0.0002600000000000 ] - [ -0.0004395900000000, 0.0000000000000000, 0.0004319000000000 ] - [ -0.0002130700000000, 0.0000000000000000, 0.0003682000000000 ] - [ -0.0003398500000000, 0.0000000000000000, 0.0003886600000000 ] - [ 0.0000310400000000, 0.0004586400000000, 0.0000319600000000 ] - [ 0.0009159900000000, 0.0008665700000000, -0.0007116300000000 ] - [ 0.0000811000000000, 0.0003963900000000, 0.0000622000000000 ] - [ 0.0003073400000000, 0.0006671900000000, 0.0000119300000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0166694600000000, 0.0000000000000000, 0.0002046500000000 ] - [ -0.0002350800000000, 0.0000000000000000, -0.0000705300000000 ] - [ 0.0003340500000000, 0.0000000000000000, -0.0000972800000000 ] - [ -0.0001014200000000, 0.0000000000000000, -0.0000522700000000 ] - [ 0.0000002800000000, 0.0000000000000000, -0.0001159800000000 ] - [ 0.0006209500000000, 0.0000000000000000, 0.0000731600000000 ] - [ 0.0000761700000000, 0.0000000000000000, -0.0001200700000000 ] - [ 0.0003354300000000, 0.0000000000000000, -0.0000573400000000 ] - [ 0.0002404500000000, 0.0001326700000000, 0.0000209700000000 ] - [ -0.0003990800000000, -0.0000106700000000, 0.0001141500000000 ] - [ 0.0002404500000000, -0.0001326700000000, 0.0000209700000000 ] - [ -0.0003990800000000, 0.0000106700000000, 0.0001141500000000 ] - [ -0.0001462600000000, 0.0000000000000000, 0.0009206700000000 ] - [ -0.0002473300000000, 0.0000000000000000, -0.0000994000000000 ] - [ 0.0002086100000000, 0.0000000000000000, 0.0001932700000000 ] - [ 0.0001149500000000, 0.0000000000000000, 0.0000964000000000 ] - [ -0.0004735600000000, 0.0000000000000000, -0.0002971600000000 ] - [ -0.0004709100000000, 0.0000000000000000, 0.0003702600000000 ] - [ -0.0000082900000000, 0.0000000000000000, -0.0000207600000000 ] - [ -0.0000079600000000, 0.0000000000000000, 0.0000402600000000 ] - [ -0.0002431600000000, 0.0000103500000000, 0.0000520800000000 ] - [ 0.0002360800000000, -0.0000408700000000, 0.0000757100000000 ] - [ -0.0002431600000000, -0.0000103500000000, 0.0000520800000000 ] - [ 0.0002360800000000, 0.0000408700000000, 0.0000757100000000 ] - [ -0.0005604300000000, 0.0002185900000000, 0.0000137700000000 ] - [ -0.0002949500000000, -0.0004348400000000, -0.0001975600000000 ] - [ -0.0005604300000000, -0.0002185900000000, 0.0000137700000000 ] - [ -0.0002949500000000, 0.0004348400000000, -0.0001975600000000 ] - [ -0.0000866100000000, 0.0000504100000000, -0.0000242300000000 ] - [ -0.0001868200000000, -0.0000621100000000, -0.0000455500000000 ] - [ -0.0000866100000000, -0.0000504100000000, -0.0000242300000000 ] - [ -0.0001868200000000, 0.0000621100000000, -0.0000455500000000 ] - [ -0.0006196900000000, 0.0000000000000000, 0.0003811900000000 ] - [ 0.0004284200000000, 0.0000000000000000, -0.0020435100000000 ] - [ -0.0004760000000000, 0.0000000000000000, 0.0001732700000000 ] - [ -0.0000331000000000, 0.0000000000000000, 0.0001906600000000 ] - [ -0.0004734000000000, 0.0000000000000000, -0.0009747400000000 ] - [ -0.0005181300000000, 0.0000000000000000, -0.0001308300000000 ] - [ -0.0002140600000000, 0.0000000000000000, -0.0001571000000000 ] - [ -0.0003908600000000, 0.0000000000000000, -0.0001568100000000 ] - [ 0.0014156800000000, 0.0013924000000000, 0.0005146100000000 ] - [ -0.0000477800000000, -0.0001734200000000, -0.0002356200000000 ] - [ 0.0014156800000000, -0.0013924000000000, 0.0005146100000000 ] - [ -0.0000477800000000, 0.0001734200000000, -0.0002356200000000 ] - [ 0.0000328400000000, 0.0000402300000000, 0.0001324700000000 ] - [ -0.0001060200000000, -0.0007943200000000, 0.0005127300000000 ] - [ 0.0000328400000000, -0.0000402300000000, 0.0001324700000000 ] - [ -0.0001060200000000, 0.0007943200000000, 0.0005127300000000 ] - [ -0.0030696100000000, 0.0014189600000000, -0.0003233100000000 ] - [ 0.0004707800000000, 0.0005986700000000, 0.0000113200000000 ] - [ 0.0000831600000000, 0.0007823400000000, -0.0000455900000000 ] - [ 0.0002906700000000, 0.0003922300000000, -0.0000438400000000 ] - [ -0.0003171700000000, 0.0004256400000000, -0.0000684800000000 ] - [ -0.0001334900000000, 0.0004395700000000, -0.0000666000000000 ] - [ -0.0004288900000000, 0.0005759100000000, 0.0001747600000000 ] - [ -0.0000952200000000, 0.0004083700000000, -0.0000795200000000 ] - [ -0.0001830200000000, -0.0002164200000000, -0.0004031500000000 ] - [ 0.0000240800000000, 0.0000517500000000, -0.0000393200000000 ] - [ -0.0001830200000000, 0.0002164200000000, -0.0004031500000000 ] - [ 0.0000240800000000, -0.0000517500000000, -0.0000393200000000 ] - [ -0.0014086200000000, 0.0000000000000000, 0.0000854200000000 ] - [ 0.0000601900000000, 0.0000000000000000, -0.0003919200000000 ] - [ -0.0004575500000000, 0.0000000000000000, -0.0003743800000000 ] - [ -0.0000823200000000, 0.0000000000000000, -0.0003690900000000 ] - [ 0.0003547500000000, -0.0004148000000000, 0.0000761100000000 ] - [ -0.0005172500000000, -0.0000308700000000, 0.0007945800000000 ] - [ 0.0003050200000000, -0.0004774200000000, 0.0000455900000000 ] - [ 0.0000774500000000, -0.0002059500000000, 0.0000957100000000 ] - [ 0.0003907700000000, 0.0000000000000000, -0.0001236400000000 ] - [ -0.0051131000000000, 0.0000000000000000, -0.0005722900000000 ] - [ 0.0001551700000000, 0.0000000000000000, 0.0000316100000000 ] - [ -0.0000079100000000, 0.0000000000000000, 0.0000680600000000 ] - [ -0.0001365200000000, 0.0004013400000000, 0.0000357500000000 ] - [ -0.0002929600000000, 0.0005027500000000, 0.0000317800000000 ] - [ -0.0000814900000000, 0.0004744500000000, -0.0000084900000000 ] - [ -0.0002507200000000, 0.0001658800000000, 0.0004245400000000 ] - [ 0.0000214200000000, -0.0000143100000000, 0.0001003800000000 ] - [ -0.0002091500000000, 0.0001588800000000, -0.0002493700000000 ] - [ 0.0000214200000000, 0.0000143100000000, 0.0001003800000000 ] - [ -0.0002091500000000, -0.0001588800000000, -0.0002493700000000 ] - [ 0.0003717500000000, -0.0000842500000000, -0.0002829100000000 ] - [ 0.0004209300000000, 0.0001160300000000, -0.0004273800000000 ] - [ 0.0003717500000000, 0.0000842500000000, -0.0002829100000000 ] - [ 0.0004209300000000, -0.0001160300000000, -0.0004273800000000 ] - [ 0.0005150000000000, 0.0000168800000000, 0.0003803900000000 ] - [ -0.0007575600000000, -0.0000124700000000, 0.0003390500000000 ] - [ 0.0005150000000000, -0.0000168800000000, 0.0003803900000000 ] - [ -0.0007575600000000, 0.0000124700000000, 0.0003390500000000 ] - [ -0.0030696100000000, -0.0014189600000000, -0.0003233100000000 ] - [ 0.0004707800000000, -0.0005986700000000, 0.0000113200000000 ] - [ 0.0000831600000000, -0.0007823400000000, -0.0000455900000000 ] - [ 0.0002906700000000, -0.0003922300000000, -0.0000438400000000 ] - [ -0.0004288900000000, -0.0005759100000000, 0.0001747600000000 ] - [ -0.0000952200000000, -0.0004083700000000, -0.0000795200000000 ] - [ -0.0003171700000000, -0.0004256400000000, -0.0000684800000000 ] - [ -0.0001334900000000, -0.0004395700000000, -0.0000666000000000 ] - [ -0.0004516100000000, 0.0000000000000000, -0.0007785900000000 ] - [ 0.0002289200000000, 0.0000000000000000, -0.0000722100000000 ] - [ -0.0000433800000000, 0.0000000000000000, -0.0000581200000000 ] - [ 0.0001463500000000, 0.0000000000000000, -0.0000456200000000 ] - [ -0.0000814900000000, -0.0004744500000000, -0.0000084900000000 ] - [ -0.0002507200000000, -0.0001658800000000, 0.0004245400000000 ] - [ -0.0001365200000000, -0.0004013400000000, 0.0000357500000000 ] - [ -0.0002929600000000, -0.0005027500000000, 0.0000317800000000 ] - [ -0.0001720500000000, 0.0000000000000000, 0.0004870200000000 ] - [ -0.0000710200000000, 0.0000000000000000, 0.0003151800000000 ] - [ -0.0002992500000000, 0.0000000000000000, 0.0003793100000000 ] - [ -0.0001711800000000, 0.0000000000000000, 0.0003581800000000 ] - [ 0.0003547500000000, 0.0004148000000000, 0.0000761100000000 ] - [ -0.0005172500000000, 0.0000308700000000, 0.0007945800000000 ] - [ 0.0003050200000000, 0.0004774200000000, 0.0000455900000000 ] - [ 0.0000774500000000, 0.0002059500000000, 0.0000957100000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0001772600000000, -0.0037610300000000, -0.0000104800000000 ] - [ 0.0000607300000000, -0.0000415400000000, -0.0000525200000000 ] - [ 0.0000610900000000, 0.0006367900000000, -0.0000530700000000 ] - [ 0.0000609600000000, 0.0000326000000000, -0.0000527600000000 ] - [ 0.0001971300000000, -0.0000464100000000, -0.0001099000000000 ] - [ 0.0001970900000000, -0.0003285400000000, -0.0001100300000000 ] - [ 0.0001971700000000, 0.0000340500000000, -0.0001096900000000 ] - [ 0.0001974500000000, 0.0001726100000000, -0.0001096600000000 ] - [ -0.0003756400000000, 0.0002291000000000, -0.0003127800000000 ] - [ -0.0001616400000000, -0.0000075100000000, 0.0001014600000000 ] - [ -0.0000224700000000, 0.0002286000000000, 0.0005284200000000 ] - [ -0.0002363700000000, -0.0000074100000000, 0.0001172400000000 ] - [ 0.0001976600000000, -0.0004613300000000, 0.0001089100000000 ] - [ 0.0001957300000000, -0.0000548100000000, 0.0001086600000000 ] - [ 0.0001962100000000, 0.0002312000000000, 0.0001091700000000 ] - [ 0.0001966500000000, 0.0000565500000000, 0.0001090000000000 ] - [ 0.0000614300000000, -0.0003012000000000, 0.0000526200000000 ] - [ 0.0000608900000000, -0.0003011700000000, 0.0000529000000000 ] - [ 0.0000607600000000, 0.0001369500000000, 0.0000521000000000 ] - [ 0.0000613900000000, 0.0001370300000000, 0.0000522000000000 ] - [ -0.0000732800000000, -0.0000061500000000, 0.0000556800000000 ] - [ -0.0000220100000000, -0.0000065500000000, 0.0004050300000000 ] - [ -0.0000522800000000, -0.0000054400000000, 0.0000490600000000 ] - [ -0.0001030100000000, -0.0000051900000000, -0.0002979000000000 ] - [ -0.0004455400000000, 0.0000839500000000, -0.0000370600000000 ] - [ 0.0002260500000000, 0.0000364700000000, -0.0000067200000000 ] - [ 0.0000489100000000, 0.0000844500000000, -0.0001820100000000 ] - [ -0.0006197100000000, 0.0000376900000000, -0.0002117900000000 ] - [ -0.0001133500000000, -0.0000096000000000, -0.0000048800000000 ] - [ -0.0000007100000000, -0.0000072900000000, -0.0000929300000000 ] - [ -0.0000122300000000, -0.0000090700000000, -0.0001004300000000 ] - [ -0.0001249000000000, -0.0000068700000000, -0.0000126500000000 ] - [ -0.0002678300000000, -0.0001144200000000, 0.0001625100000000 ] - [ -0.0002691400000000, -0.0004322100000000, 0.0001589100000000 ] - [ -0.0002670300000000, 0.0001106900000000, 0.0001631200000000 ] - [ -0.0002667100000000, 0.0002681200000000, 0.0001629300000000 ] - [ -0.0002664900000000, -0.0000610600000000, -0.0001612500000000 ] - [ -0.0002674600000000, -0.0000582100000000, -0.0001627800000000 ] - [ -0.0002669100000000, 0.0001881400000000, -0.0001628000000000 ] - [ -0.0002668500000000, 0.0000538200000000, -0.0001631300000000 ] - [ -0.0009219200000000, 0.0008534000000000, 0.0002359200000000 ] - [ 0.0002677000000000, -0.0000099500000000, -0.0001767300000000 ] - [ 0.0014428500000000, 0.0008519200000000, -0.0005605300000000 ] - [ 0.0002636200000000, -0.0000088700000000, -0.0001487000000000 ] - [ 0.0001187200000000, -0.0000071800000000, 0.0001664700000000 ] - [ 0.0005621100000000, 0.0006457700000000, -0.0001165400000000 ] - [ 0.0004116000000000, -0.0000073900000000, 0.0001581400000000 ] - [ -0.0000312300000000, 0.0006489100000000, 0.0004411600000000 ] - [ -0.0013218600000000, 0.0015617800000000, -0.0000311900000000 ] - [ 0.0001924300000000, 0.0004843600000000, -0.0000558200000000 ] - [ -0.0000793500000000, 0.0000023800000000, -0.0001798800000000 ] - [ 0.0002354400000000, 0.0003894400000000, -0.0000555200000000 ] - [ -0.0001709400000000, 0.0003002600000000, -0.0000787700000000 ] - [ -0.0002114900000000, 0.0003952100000000, -0.0000583400000000 ] - [ -0.0002624400000000, 0.0005571100000000, 0.0000113500000000 ] - [ -0.0002097100000000, 0.0004664300000000, -0.0000484900000000 ] - [ 0.0001657800000000, -0.0000892800000000, -0.0004131600000000 ] - [ -0.0000996300000000, -0.0000043500000000, -0.0000617900000000 ] - [ -0.0003084700000000, -0.0000898100000000, 0.0002999600000000 ] - [ -0.0000444000000000, -0.0000047600000000, -0.0000505500000000 ] - [ -0.0002398000000000, 0.0004396800000000, -0.0003767300000000 ] - [ -0.0002399800000000, 0.0000223900000000, -0.0003726600000000 ] - [ -0.0002405600000000, -0.0002450100000000, -0.0003729900000000 ] - [ -0.0002405700000000, -0.0000361200000000, -0.0003727100000000 ] - [ 0.0001787900000000, -0.0004018500000000, 0.0000574800000000 ] - [ -0.0003335900000000, 0.0001053400000000, 0.0007713000000000 ] - [ 0.0002370800000000, -0.0004829500000000, 0.0000449800000000 ] - [ 0.0001790700000000, -0.0007054500000000, 0.0000989700000000 ] - [ 0.0000707700000000, 0.0001360400000000, 0.0000552500000000 ] - [ 0.0000652900000000, 0.0002961000000000, 0.0000549300000000 ] - [ 0.0000707000000000, -0.0000911800000000, 0.0000552100000000 ] - [ 0.0000700500000000, -0.0001926900000000, 0.0000555500000000 ] - [ -0.0001630700000000, 0.0003512900000000, 0.0000577200000000 ] - [ -0.0002439500000000, 0.0002999400000000, 0.0000460600000000 ] - [ -0.0002576600000000, 0.0005126100000000, 0.0000477700000000 ] - [ -0.0001863400000000, 0.0005882400000000, 0.0000477000000000 ] - [ -0.0000392900000000, -0.0000055200000000, 0.0000717200000000 ] - [ -0.0000702000000000, -0.0001029400000000, 0.0002642500000000 ] - [ -0.0001046500000000, -0.0000055500000000, 0.0000394500000000 ] - [ -0.0000745900000000, -0.0001037300000000, -0.0001540400000000 ] - [ 0.0003672000000000, -0.0000221300000000, -0.0003253500000000 ] - [ -0.0000068500000000, -0.0000848000000000, -0.0003299700000000 ] - [ 0.0001106400000000, -0.0000222600000000, -0.0004206300000000 ] - [ 0.0004848200000000, -0.0000853700000000, -0.0004161300000000 ] - [ 0.0002625200000000, -0.0000050500000000, 0.0003729800000000 ] - [ 0.0005536600000000, -0.0005714900000000, 0.0000128500000000 ] - [ 0.0002151000000000, -0.0000049400000000, 0.0003715500000000 ] - [ -0.0000714400000000, -0.0005931800000000, 0.0007347600000000 ] - [ 0.0016976100000000, 0.0006721100000000, -0.0000730300000000 ] - [ 0.0002233300000000, -0.0003895600000000, -0.0000516400000000 ] - [ 0.0004966800000000, -0.0008714200000000, 0.0000728500000000 ] - [ 0.0001796300000000, -0.0004832300000000, -0.0000522200000000 ] - [ -0.0001563000000000, -0.0003159200000000, -0.0001191800000000 ] - [ -0.0002086800000000, -0.0004064800000000, -0.0000590800000000 ] - [ -0.0002478000000000, -0.0005731000000000, -0.0000285700000000 ] - [ -0.0002072000000000, -0.0004782900000000, -0.0000490300000000 ] - [ 0.0000716100000000, 0.0000842900000000, -0.0000519500000000 ] - [ 0.0000706000000000, 0.0000276900000000, -0.0000558600000000 ] - [ 0.0000704100000000, -0.0001346000000000, -0.0000557800000000 ] - [ 0.0000704600000000, -0.0000437200000000, -0.0000557700000000 ] - [ -0.0001607800000000, -0.0003603000000000, 0.0000591300000000 ] - [ -0.0002316500000000, -0.0002828900000000, 0.0000603700000000 ] - [ -0.0002555800000000, -0.0005223200000000, 0.0000488500000000 ] - [ -0.0001754100000000, -0.0005737200000000, 0.0000602800000000 ] - [ -0.0002409500000000, 0.0000365600000000, 0.0003729400000000 ] - [ -0.0002402100000000, 0.0000654700000000, 0.0003726200000000 ] - [ -0.0002404500000000, -0.0000618300000000, 0.0003726100000000 ] - [ -0.0002405400000000, -0.0000609800000000, 0.0003726100000000 ] - [ 0.0002374600000000, 0.0004707900000000, 0.0000495700000000 ] - [ 0.0007687400000000, 0.0009933600000000, -0.0006890900000000 ] - [ 0.0001786200000000, 0.0003902100000000, 0.0000617500000000 ] - [ 0.0002354300000000, 0.0001672800000000, 0.0000086800000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0001393900000000, 0.0000000000000000, -0.0116072600000000 ] - [ 0.0000797000000000, 0.0000000000000000, -0.0001076800000000 ] - [ 0.0001064100000000, 0.0000000000000000, -0.0002470100000000 ] - [ 0.0000616700000000, 0.0000000000000000, -0.0000931400000000 ] - [ 0.0002585900000000, 0.0000000000000000, -0.0000991400000000 ] - [ 0.0000597300000000, 0.0000000000000000, 0.0005767200000000 ] - [ 0.0001958300000000, 0.0000000000000000, -0.0000968800000000 ] - [ 0.0002148200000000, 0.0000000000000000, -0.0000210400000000 ] - [ -0.0000320800000000, -0.0004577300000000, 0.0002712800000000 ] - [ -0.0002507200000000, 0.0000004000000000, 0.0000969300000000 ] - [ -0.0000320800000000, 0.0004577300000000, 0.0002712800000000 ] - [ -0.0002507200000000, -0.0000004000000000, 0.0000969300000000 ] - [ -0.0006659100000000, 0.0000000000000000, 0.0004050800000000 ] - [ 0.0004267700000000, 0.0000000000000000, 0.0001377900000000 ] - [ 0.0001633300000000, 0.0000000000000000, 0.0001386300000000 ] - [ 0.0002259900000000, 0.0000000000000000, 0.0001024200000000 ] - [ 0.0003797200000000, 0.0000000000000000, -0.0002148600000000 ] - [ -0.0002866000000000, 0.0000000000000000, -0.0002154300000000 ] - [ 0.0000499600000000, 0.0000000000000000, -0.0000263200000000 ] - [ -0.0000109900000000, 0.0000000000000000, -0.0000264200000000 ] - [ -0.0000621500000000, 0.0000032100000000, 0.0000850300000000 ] - [ -0.0000861900000000, 0.0003524300000000, 0.0003959900000000 ] - [ -0.0000621500000000, -0.0000032100000000, 0.0000850300000000 ] - [ -0.0000861900000000, -0.0003524300000000, 0.0003959900000000 ] - [ -0.0002593900000000, 0.0000151300000000, -0.0001216000000000 ] - [ -0.0000672700000000, 0.0001597500000000, -0.0002731500000000 ] - [ -0.0002593900000000, -0.0000151300000000, -0.0001216000000000 ] - [ -0.0000672700000000, -0.0001597500000000, -0.0002731500000000 ] - [ -0.0000343300000000, -0.0000479200000000, 0.0000440400000000 ] - [ -0.0000555100000000, 0.0000401900000000, 0.0001318400000000 ] - [ -0.0000343300000000, 0.0000479200000000, 0.0000440400000000 ] - [ -0.0000555100000000, -0.0000401900000000, 0.0001318400000000 ] - [ -0.0002792700000000, 0.0000000000000000, 0.0001651400000000 ] - [ 0.0020553900000000, 0.0000000000000000, 0.0009351900000000 ] - [ -0.0002783700000000, 0.0000000000000000, 0.0001563400000000 ] - [ -0.0002389100000000, 0.0000000000000000, 0.0001012200000000 ] - [ 0.0000726500000000, 0.0000000000000000, 0.0014688000000000 ] - [ -0.0003425500000000, 0.0000000000000000, -0.0001468700000000 ] - [ -0.0002290400000000, 0.0000000000000000, -0.0001541100000000 ] - [ -0.0003113900000000, 0.0000000000000000, -0.0001439000000000 ] - [ -0.0001612100000000, 0.0002610200000000, -0.0002519200000000 ] - [ 0.0002870500000000, 0.0000516300000000, -0.0002001700000000 ] - [ -0.0001612100000000, -0.0002610200000000, -0.0002519200000000 ] - [ 0.0002870500000000, -0.0000516300000000, -0.0002001700000000 ] - [ 0.0003486400000000, -0.0000150900000000, 0.0001652800000000 ] - [ -0.0001310100000000, -0.0009712600000000, 0.0007219400000000 ] - [ 0.0003486400000000, 0.0000150900000000, 0.0001652800000000 ] - [ -0.0001310100000000, 0.0009712600000000, 0.0007219400000000 ] - [ 0.0002340300000000, 0.0005054400000000, 0.0002757700000000 ] - [ 0.0001502400000000, 0.0003915000000000, -0.0000086900000000 ] - [ 0.0002982400000000, 0.0005227500000000, 0.0000183800000000 ] - [ 0.0002070200000000, 0.0004657300000000, -0.0000070800000000 ] - [ -0.0002298000000000, 0.0004466800000000, -0.0001312700000000 ] - [ -0.0001980100000000, 0.0004241300000000, -0.0000876100000000 ] - [ -0.0000781300000000, 0.0001590300000000, -0.0006184000000000 ] - [ -0.0001959400000000, 0.0004154500000000, -0.0000986400000000 ] - [ 0.0000461300000000, -0.0000964900000000, -0.0001033700000000 ] - [ -0.0001295600000000, -0.0000336300000000, -0.0000350100000000 ] - [ 0.0000461300000000, 0.0000964900000000, -0.0001033700000000 ] - [ -0.0001295600000000, 0.0000336300000000, -0.0000350100000000 ] - [ -0.0009907300000000, 0.0000000000000000, 0.0038423700000000 ] - [ -0.0002511900000000, 0.0000000000000000, -0.0003900900000000 ] - [ -0.0002406100000000, 0.0000000000000000, -0.0003990300000000 ] - [ -0.0002279700000000, 0.0000000000000000, -0.0003880100000000 ] - [ 0.0001754000000000, -0.0004404100000000, 0.0000708500000000 ] - [ -0.0005528400000000, 0.0002037300000000, 0.0011329700000000 ] - [ 0.0001933000000000, -0.0004082700000000, 0.0000681000000000 ] - [ 0.0001630000000000, -0.0001598300000000, 0.0001279100000000 ] - [ 0.0001138300000000, 0.0000000000000000, 0.0000825400000000 ] - [ 0.0009983200000000, 0.0000000000000000, 0.0008917700000000 ] - [ 0.0000921000000000, 0.0000000000000000, 0.0000501600000000 ] - [ 0.0000324700000000, 0.0000000000000000, 0.0001233000000000 ] - [ -0.0001900400000000, 0.0004267600000000, 0.0000296600000000 ] - [ -0.0002253100000000, 0.0003933900000000, 0.0000226300000000 ] - [ -0.0001604800000000, 0.0004542900000000, -0.0000005500000000 ] - [ -0.0006336000000000, 0.0007775600000000, -0.0001945200000000 ] - [ -0.0000866000000000, 0.0000120900000000, 0.0000209300000000 ] - [ -0.0000889600000000, 0.0001401400000000, -0.0003331000000000 ] - [ -0.0000866000000000, -0.0000120900000000, 0.0000209300000000 ] - [ -0.0000889600000000, -0.0001401400000000, -0.0003331000000000 ] - [ 0.0001337900000000, 0.0000425000000000, -0.0003612400000000 ] - [ 0.0005797400000000, 0.0001333500000000, -0.0004619800000000 ] - [ 0.0001337900000000, -0.0000425000000000, -0.0003612400000000 ] - [ 0.0005797400000000, -0.0001333500000000, -0.0004619800000000 ] - [ 0.0002112500000000, -0.0000093200000000, 0.0003828800000000 ] - [ 0.0003584400000000, -0.0003219600000000, 0.0006477600000000 ] - [ 0.0002112500000000, 0.0000093200000000, 0.0003828800000000 ] - [ 0.0003584400000000, 0.0003219600000000, 0.0006477600000000 ] - [ 0.0002340300000000, -0.0005054400000000, 0.0002757700000000 ] - [ 0.0001502400000000, -0.0003915000000000, -0.0000086900000000 ] - [ 0.0002982400000000, -0.0005227500000000, 0.0000183800000000 ] - [ 0.0002070200000000, -0.0004657300000000, -0.0000070800000000 ] - [ -0.0000781300000000, -0.0001590300000000, -0.0006184000000000 ] - [ -0.0001959400000000, -0.0004154500000000, -0.0000986400000000 ] - [ -0.0002298000000000, -0.0004466800000000, -0.0001312700000000 ] - [ -0.0001980100000000, -0.0004241300000000, -0.0000876100000000 ] - [ 0.0009231000000000, 0.0000000000000000, 0.0013826300000000 ] - [ 0.0001066200000000, 0.0000000000000000, -0.0000598000000000 ] - [ 0.0000233100000000, 0.0000000000000000, -0.0000537200000000 ] - [ 0.0000914000000000, 0.0000000000000000, -0.0000609500000000 ] - [ -0.0001604800000000, -0.0004542900000000, -0.0000005500000000 ] - [ -0.0006336000000000, -0.0007775600000000, -0.0001945200000000 ] - [ -0.0001900400000000, -0.0004267600000000, 0.0000296600000000 ] - [ -0.0002253100000000, -0.0003933900000000, 0.0000226300000000 ] - [ -0.0005925000000000, 0.0000000000000000, 0.0001631000000000 ] - [ -0.0001289400000000, 0.0000000000000000, 0.0002814000000000 ] - [ -0.0002692100000000, 0.0000000000000000, 0.0003648800000000 ] - [ -0.0002024000000000, 0.0000000000000000, 0.0003384200000000 ] - [ 0.0001754000000000, 0.0004404100000000, 0.0000708500000000 ] - [ -0.0005528400000000, -0.0002037300000000, 0.0011329700000000 ] - [ 0.0001933000000000, 0.0004082700000000, 0.0000681000000000 ] - [ 0.0001630000000000, 0.0001598300000000, 0.0001279100000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0004471800000000, 0.0000000000000000, 0.0111460700000000 ] - [ 0.0000421300000000, 0.0000000000000000, 0.0000062600000000 ] - [ 0.0000147100000000, 0.0000000000000000, 0.0001465500000000 ] - [ 0.0000599100000000, 0.0000000000000000, -0.0000080900000000 ] - [ 0.0001358200000000, 0.0000000000000000, -0.0001152400000000 ] - [ 0.0003359400000000, 0.0000000000000000, -0.0007932700000000 ] - [ 0.0001985600000000, 0.0000000000000000, -0.0001173900000000 ] - [ 0.0001796100000000, 0.0000000000000000, -0.0001930700000000 ] - [ -0.0003665500000000, 0.0004602600000000, -0.0000518000000000 ] - [ -0.0001476500000000, -0.0000003600000000, 0.0001231800000000 ] - [ -0.0003665500000000, -0.0004602600000000, -0.0000518000000000 ] - [ -0.0001476500000000, 0.0000003600000000, 0.0001231800000000 ] - [ 0.0010536500000000, 0.0000000000000000, -0.0001854300000000 ] - [ -0.0000337000000000, 0.0000000000000000, 0.0000810100000000 ] - [ 0.0002295700000000, 0.0000000000000000, 0.0000803600000000 ] - [ 0.0001670000000000, 0.0000000000000000, 0.0001169700000000 ] - [ -0.0002590800000000, 0.0000000000000000, 0.0003240700000000 ] - [ 0.0004090100000000, 0.0000000000000000, 0.0003229700000000 ] - [ 0.0000717800000000, 0.0000000000000000, 0.0001340900000000 ] - [ 0.0001327900000000, 0.0000000000000000, 0.0001337600000000 ] - [ -0.0000632600000000, -0.0000033600000000, 0.0000219900000000 ] - [ -0.0000392900000000, -0.0003504500000000, -0.0002886000000000 ] - [ -0.0000632600000000, 0.0000033600000000, 0.0000219900000000 ] - [ -0.0000392900000000, 0.0003504500000000, -0.0002886000000000 ] - [ -0.0001365700000000, -0.0000155600000000, -0.0000923900000000 ] - [ -0.0003299800000000, -0.0001599800000000, 0.0000593900000000 ] - [ -0.0001365700000000, 0.0000155600000000, -0.0000923900000000 ] - [ -0.0003299800000000, 0.0001599800000000, 0.0000593900000000 ] - [ -0.0000915100000000, 0.0000476300000000, -0.0001454400000000 ] - [ -0.0000698400000000, -0.0000400100000000, -0.0002329300000000 ] - [ -0.0000915100000000, -0.0000476300000000, -0.0001454400000000 ] - [ -0.0000698400000000, 0.0000400100000000, -0.0002329300000000 ] - [ -0.0002571300000000, 0.0000000000000000, 0.0001639900000000 ] - [ -0.0025701600000000, 0.0000000000000000, -0.0006010900000000 ] - [ -0.0002563100000000, 0.0000000000000000, 0.0001741700000000 ] - [ -0.0002974500000000, 0.0000000000000000, 0.0002282800000000 ] - [ -0.0006081800000000, 0.0000000000000000, -0.0017919700000000 ] - [ -0.0001924300000000, 0.0000000000000000, -0.0001765800000000 ] - [ -0.0003055400000000, 0.0000000000000000, -0.0001689300000000 ] - [ -0.0002235000000000, 0.0000000000000000, -0.0001802300000000 ] - [ 0.0006926200000000, -0.0002632000000000, -0.0000754500000000 ] - [ 0.0002449700000000, -0.0000520900000000, -0.0001233800000000 ] - [ 0.0006926200000000, 0.0002632000000000, -0.0000754500000000 ] - [ 0.0002449700000000, 0.0000520900000000, -0.0001233800000000 ] - [ 0.0001823900000000, 0.0000155600000000, 0.0001638400000000 ] - [ 0.0006625000000000, 0.0009700300000000, -0.0003943200000000 ] - [ 0.0001823900000000, -0.0000155600000000, 0.0001638400000000 ] - [ 0.0006625000000000, -0.0009700300000000, -0.0003943200000000 ] - [ 0.0001884900000000, 0.0003573500000000, -0.0003785300000000 ] - [ 0.0002648800000000, 0.0004746800000000, -0.0000942600000000 ] - [ 0.0001163600000000, 0.0003425200000000, -0.0001212300000000 ] - [ 0.0002078400000000, 0.0004003400000000, -0.0000958700000000 ] - [ -0.0001892900000000, 0.0004190600000000, 0.0000287600000000 ] - [ -0.0002213100000000, 0.0004419200000000, -0.0000148600000000 ] - [ -0.0003405500000000, 0.0007071700000000, 0.0005156300000000 ] - [ -0.0002232000000000, 0.0004504100000000, -0.0000040300000000 ] - [ -0.0001890000000000, 0.0000959800000000, 0.0000006700000000 ] - [ -0.0000134900000000, 0.0000336700000000, -0.0000695600000000 ] - [ -0.0001890000000000, -0.0000959800000000, 0.0000006700000000 ] - [ -0.0000134900000000, -0.0000336700000000, -0.0000695600000000 ] - [ 0.0005077000000000, 0.0000000000000000, -0.0043933400000000 ] - [ -0.0002267100000000, 0.0000000000000000, -0.0003633400000000 ] - [ -0.0002369800000000, 0.0000000000000000, -0.0003540800000000 ] - [ -0.0002509400000000, 0.0000000000000000, -0.0003653500000000 ] - [ 0.0002398000000000, -0.0004248300000000, 0.0000379200000000 ] - [ 0.0010039000000000, -0.0011079400000000, -0.0010595300000000 ] - [ 0.0002219000000000, -0.0004576700000000, 0.0000403500000000 ] - [ 0.0002521200000000, -0.0007066700000000, -0.0000195900000000 ] - [ 0.0000247200000000, 0.0000000000000000, 0.0000279600000000 ] - [ -0.0008593400000000, 0.0000000000000000, -0.0007802200000000 ] - [ 0.0000468100000000, 0.0000000000000000, 0.0000597100000000 ] - [ 0.0001067200000000, 0.0000000000000000, -0.0000128400000000 ] - [ -0.0002293000000000, 0.0004398900000000, 0.0000786300000000 ] - [ -0.0001935800000000, 0.0004727800000000, 0.0000861700000000 ] - [ -0.0002581200000000, 0.0004121600000000, 0.0001093300000000 ] - [ 0.0002123000000000, 0.0000901700000000, 0.0003031900000000 ] - [ -0.0000563600000000, -0.0000121700000000, 0.0000892700000000 ] - [ -0.0000547400000000, -0.0001398900000000, 0.0004419400000000 ] - [ -0.0000563600000000, 0.0000121700000000, 0.0000892700000000 ] - [ -0.0000547400000000, 0.0001398900000000, 0.0004419400000000 ] - [ 0.0003406100000000, -0.0000428100000000, -0.0003926800000000 ] - [ -0.0001057400000000, -0.0001332800000000, -0.0002916100000000 ] - [ 0.0003406100000000, 0.0000428100000000, -0.0003926800000000 ] - [ -0.0001057400000000, 0.0001332800000000, -0.0002916100000000 ] - [ 0.0002625400000000, 0.0000093600000000, 0.0003764100000000 ] - [ 0.0001162300000000, 0.0003247700000000, 0.0001142900000000 ] - [ 0.0002625400000000, -0.0000093600000000, 0.0003764100000000 ] - [ 0.0001162300000000, -0.0003247700000000, 0.0001142900000000 ] - [ 0.0001884900000000, -0.0003573500000000, -0.0003785300000000 ] - [ 0.0002648800000000, -0.0004746800000000, -0.0000942600000000 ] - [ 0.0001163600000000, -0.0003425200000000, -0.0001212300000000 ] - [ 0.0002078400000000, -0.0004003400000000, -0.0000958700000000 ] - [ -0.0003405500000000, -0.0007071700000000, 0.0005156300000000 ] - [ -0.0002232000000000, -0.0004504100000000, -0.0000040300000000 ] - [ -0.0001892900000000, -0.0004190600000000, 0.0000287600000000 ] - [ -0.0002213100000000, -0.0004419200000000, -0.0000148600000000 ] - [ -0.0008412200000000, 0.0000000000000000, -0.0015884500000000 ] - [ 0.0000322800000000, 0.0000000000000000, -0.0000441700000000 ] - [ 0.0001152900000000, 0.0000000000000000, -0.0000509200000000 ] - [ 0.0000475300000000, 0.0000000000000000, -0.0000430500000000 ] - [ -0.0002581200000000, -0.0004121600000000, 0.0001093300000000 ] - [ 0.0002123000000000, -0.0000901700000000, 0.0003031900000000 ] - [ -0.0002293000000000, -0.0004398900000000, 0.0000786300000000 ] - [ -0.0001935800000000, -0.0004727800000000, 0.0000861700000000 ] - [ 0.0001145900000000, 0.0000000000000000, 0.0005966100000000 ] - [ -0.0003497100000000, 0.0000000000000000, 0.0004780600000000 ] - [ -0.0002092700000000, 0.0000000000000000, 0.0003948800000000 ] - [ -0.0002759200000000, 0.0000000000000000, 0.0004214600000000 ] - [ 0.0002398000000000, 0.0004248300000000, 0.0000379200000000 ] - [ 0.0010039000000000, 0.0011079400000000, -0.0010595300000000 ] - [ 0.0002219000000000, 0.0004576700000000, 0.0000403500000000 ] - [ 0.0002521200000000, 0.0007066700000000, -0.0000195900000000 ]- atom: 5 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0002485500000000, 0.0000000000000000, 0.0000292700000000 ] - [ -0.0003706200000000, 0.0000000000000000, -0.0001684400000000 ] - [ 0.0001726800000000, 0.0000000000000000, -0.0000332900000000 ] - [ -0.0000856900000000, 0.0000000000000000, -0.0000143000000000 ] - [ -0.0117322400000000, 0.0000000000000000, -0.0037841600000000 ] - [ 0.0006683500000000, 0.0000000000000000, -0.0000796500000000 ] - [ -0.0000414300000000, 0.0000000000000000, -0.0001230000000000 ] - [ 0.0003578300000000, 0.0000000000000000, -0.0000749700000000 ] - [ -0.0000080600000000, 0.0000956200000000, 0.0001958900000000 ] - [ -0.0004942600000000, -0.0005859600000000, -0.0002242200000000 ] - [ -0.0000080600000000, -0.0000956200000000, 0.0001958900000000 ] - [ -0.0004942600000000, 0.0005859600000000, -0.0002242200000000 ] - [ 0.0003266100000000, 0.0000000000000000, -0.0000678000000000 ] - [ 0.0003274200000000, 0.0000000000000000, 0.0003162700000000 ] - [ 0.0002235900000000, 0.0000000000000000, 0.0001245100000000 ] - [ 0.0002238500000000, 0.0000000000000000, 0.0001500200000000 ] - [ 0.0003951800000000, 0.0000000000000000, 0.0009361000000000 ] - [ 0.0004946200000000, 0.0000000000000000, -0.0001551600000000 ] - [ 0.0000400700000000, 0.0000000000000000, 0.0001073200000000 ] - [ 0.0001333300000000, 0.0000000000000000, 0.0000447800000000 ] - [ -0.0005011900000000, -0.0001774700000000, 0.0002412900000000 ] - [ 0.0001358300000000, 0.0000373700000000, 0.0000218100000000 ] - [ -0.0005011900000000, 0.0001774700000000, 0.0002412900000000 ] - [ 0.0001358300000000, -0.0000373700000000, 0.0000218100000000 ] - [ -0.0002596400000000, 0.0000731600000000, -0.0001186600000000 ] - [ -0.0000713600000000, -0.0000324400000000, -0.0000841800000000 ] - [ -0.0002596400000000, -0.0000731600000000, -0.0001186600000000 ] - [ -0.0000713600000000, 0.0000324400000000, -0.0000841800000000 ] - [ 0.0000326700000000, 0.0004234200000000, -0.0001630000000000 ] - [ 0.0002979300000000, -0.0002467900000000, 0.0000299500000000 ] - [ 0.0000326700000000, -0.0004234200000000, -0.0001630000000000 ] - [ 0.0002979300000000, 0.0002467900000000, 0.0000299500000000 ] - [ -0.0010365400000000, 0.0000000000000000, -0.0000950400000000 ] - [ 0.0000759000000000, 0.0000000000000000, 0.0001890000000000 ] - [ -0.0004795500000000, 0.0000000000000000, 0.0001243500000000 ] - [ -0.0000510100000000, 0.0000000000000000, 0.0001966600000000 ] - [ 0.0018483900000000, 0.0000000000000000, 0.0000217500000000 ] - [ 0.0029226400000000, 0.0000000000000000, -0.0000324700000000 ] - [ -0.0002077100000000, 0.0000000000000000, -0.0000709100000000 ] - [ -0.0000775900000000, 0.0000000000000000, -0.0003158800000000 ] - [ 0.0004211500000000, 0.0000755200000000, -0.0001592000000000 ] - [ -0.0000384700000000, -0.0001321600000000, -0.0000472600000000 ] - [ 0.0004211500000000, -0.0000755200000000, -0.0001592000000000 ] - [ -0.0000384700000000, 0.0001321600000000, -0.0000472600000000 ] - [ 0.0001216100000000, 0.0004128000000000, 0.0003347600000000 ] - [ 0.0005419800000000, -0.0000095400000000, 0.0001777500000000 ] - [ 0.0001216100000000, -0.0004128000000000, 0.0003347600000000 ] - [ 0.0005419800000000, 0.0000095400000000, 0.0001777500000000 ] - [ 0.0001351400000000, 0.0003691300000000, -0.0000810000000000 ] - [ 0.0002517700000000, 0.0005532800000000, 0.0000737800000000 ] - [ 0.0001744400000000, 0.0004736200000000, -0.0000357500000000 ] - [ 0.0002410900000000, 0.0003827800000000, -0.0000523400000000 ] - [ -0.0002742000000000, 0.0003961000000000, -0.0000425600000000 ] - [ -0.0001501100000000, 0.0005979500000000, 0.0000300900000000 ] - [ -0.0007132000000000, 0.0007458800000000, 0.0001129500000000 ] - [ 0.0012314500000000, 0.0013070100000000, 0.0004538700000000 ] - [ -0.0001335200000000, -0.0000468500000000, 0.0000189800000000 ] - [ -0.0000269200000000, 0.0000873100000000, -0.0001779300000000 ] - [ -0.0001335200000000, 0.0000468500000000, 0.0000189800000000 ] - [ -0.0000269200000000, -0.0000873100000000, -0.0001779300000000 ] - [ -0.0005013500000000, 0.0000000000000000, -0.0003301600000000 ] - [ 0.0002767100000000, 0.0000000000000000, -0.0005409500000000 ] - [ -0.0003993900000000, 0.0000000000000000, -0.0003445300000000 ] - [ -0.0000658800000000, 0.0000000000000000, -0.0003619400000000 ] - [ 0.0007922200000000, -0.0005024800000000, 0.0002478000000000 ] - [ 0.0000175300000000, -0.0004263800000000, 0.0000984700000000 ] - [ 0.0003835100000000, -0.0005608700000000, 0.0000085500000000 ] - [ 0.0000910900000000, -0.0004111300000000, 0.0000919000000000 ] - [ 0.0002410800000000, 0.0000000000000000, 0.0000706500000000 ] - [ -0.0000492600000000, 0.0000000000000000, 0.0001045900000000 ] - [ 0.0001421000000000, 0.0000000000000000, 0.0000770300000000 ] - [ 0.0000116800000000, 0.0000000000000000, 0.0000774600000000 ] - [ -0.0000911700000000, 0.0003873800000000, 0.0001226200000000 ] - [ -0.0003051000000000, 0.0004771700000000, 0.0000411600000000 ] - [ -0.0000057100000000, 0.0004887600000000, 0.0004456200000000 ] - [ -0.0003596500000000, 0.0004524300000000, 0.0000095300000000 ] - [ 0.0004174600000000, -0.0002035900000000, 0.0001205300000000 ] - [ -0.0002611600000000, 0.0000043800000000, 0.0000381900000000 ] - [ 0.0004174600000000, 0.0002035900000000, 0.0001205300000000 ] - [ -0.0002611600000000, -0.0000043800000000, 0.0000381900000000 ] - [ 0.0003397000000000, -0.0001621000000000, -0.0004234100000000 ] - [ 0.0000013900000000, 0.0000823500000000, -0.0003037900000000 ] - [ 0.0003397000000000, 0.0001621000000000, -0.0004234100000000 ] - [ 0.0000013900000000, -0.0000823500000000, -0.0003037900000000 ] - [ 0.0004877400000000, 0.0000144300000000, 0.0003429200000000 ] - [ 0.0001066300000000, -0.0000125800000000, 0.0003979200000000 ] - [ 0.0004877400000000, -0.0000144300000000, 0.0003429200000000 ] - [ 0.0001066300000000, 0.0000125800000000, 0.0003979200000000 ] - [ 0.0001351400000000, -0.0003691300000000, -0.0000810000000000 ] - [ 0.0002517700000000, -0.0005532800000000, 0.0000737800000000 ] - [ 0.0001744400000000, -0.0004736200000000, -0.0000357500000000 ] - [ 0.0002410900000000, -0.0003827800000000, -0.0000523400000000 ] - [ -0.0007132000000000, -0.0007458800000000, 0.0001129500000000 ] - [ 0.0012314500000000, -0.0013070100000000, 0.0004538700000000 ] - [ -0.0002742000000000, -0.0003961000000000, -0.0000425600000000 ] - [ -0.0001501100000000, -0.0005979500000000, 0.0000300900000000 ] - [ -0.0003934000000000, 0.0000000000000000, -0.0003991300000000 ] - [ 0.0007708200000000, 0.0000000000000000, -0.0002761800000000 ] - [ 0.0000095600000000, 0.0000000000000000, -0.0000814400000000 ] - [ 0.0001479400000000, 0.0000000000000000, 0.0000735800000000 ] - [ -0.0000057100000000, -0.0004887600000000, 0.0004456200000000 ] - [ -0.0003596500000000, -0.0004524300000000, 0.0000095300000000 ] - [ -0.0000911700000000, -0.0003873800000000, 0.0001226200000000 ] - [ -0.0003051000000000, -0.0004771700000000, 0.0000411600000000 ] - [ 0.0020880300000000, 0.0000000000000000, 0.0000309800000000 ] - [ -0.0011209300000000, 0.0000000000000000, 0.0003941500000000 ] - [ -0.0002515800000000, 0.0000000000000000, 0.0003829000000000 ] - [ -0.0003399600000000, 0.0000000000000000, 0.0004119800000000 ] - [ 0.0007922200000000, 0.0005024800000000, 0.0002478000000000 ] - [ 0.0000175300000000, 0.0004263800000000, 0.0000984700000000 ] - [ 0.0003835100000000, 0.0005608700000000, 0.0000085500000000 ] - [ 0.0000910900000000, 0.0004111300000000, 0.0000919000000000 ]- atom: 5 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0001502400000000, 0.0000000000000000, -0.0001128400000000 ] - [ 0.0004714900000000, 0.0000000000000000, 0.0000864200000000 ] - [ -0.0000740800000000, 0.0000000000000000, -0.0000503100000000 ] - [ 0.0001851700000000, 0.0000000000000000, -0.0000695900000000 ] - [ 0.0145583400000000, 0.0000000000000000, 0.0012617900000000 ] - [ -0.0002900300000000, 0.0000000000000000, -0.0001205400000000 ] - [ 0.0004197300000000, 0.0000000000000000, -0.0000770400000000 ] - [ 0.0000193900000000, 0.0000000000000000, -0.0001249000000000 ] - [ -0.0004133000000000, -0.0000956100000000, 0.0000470500000000 ] - [ 0.0000750900000000, 0.0005882900000000, 0.0004678600000000 ] - [ -0.0004133000000000, 0.0000956100000000, 0.0000470500000000 ] - [ 0.0000750900000000, -0.0005882900000000, 0.0004678600000000 ] - [ 0.0000490500000000, 0.0000000000000000, 0.0003096100000000 ] - [ 0.0000492300000000, 0.0000000000000000, -0.0000748900000000 ] - [ 0.0001521300000000, 0.0000000000000000, 0.0001172000000000 ] - [ 0.0001526300000000, 0.0000000000000000, 0.0000920600000000 ] - [ -0.0002950000000000, 0.0000000000000000, -0.0008054300000000 ] - [ -0.0003977700000000, 0.0000000000000000, 0.0002823900000000 ] - [ 0.0000583500000000, 0.0000000000000000, 0.0000188300000000 ] - [ -0.0000345200000000, 0.0000000000000000, 0.0000812400000000 ] - [ 0.0003616900000000, 0.0001764300000000, -0.0001154800000000 ] - [ -0.0002777600000000, -0.0000374300000000, 0.0001034500000000 ] - [ 0.0003616900000000, -0.0001764300000000, -0.0001154800000000 ] - [ -0.0002777600000000, 0.0000374300000000, 0.0001034500000000 ] - [ -0.0001605200000000, -0.0000734200000000, -0.0000817500000000 ] - [ -0.0003487400000000, 0.0000327100000000, -0.0001160800000000 ] - [ -0.0001605200000000, 0.0000734200000000, -0.0000817500000000 ] - [ -0.0003487400000000, -0.0000327100000000, -0.0001160800000000 ] - [ -0.0001746500000000, -0.0004219200000000, 0.0000793500000000 ] - [ -0.0004397700000000, 0.0002475700000000, -0.0001132100000000 ] - [ -0.0001746500000000, 0.0004219200000000, 0.0000793500000000 ] - [ -0.0004397700000000, -0.0002475700000000, -0.0001132100000000 ] - [ 0.0005143000000000, 0.0000000000000000, 0.0004295300000000 ] - [ -0.0005970200000000, 0.0000000000000000, 0.0001411300000000 ] - [ -0.0000400900000000, 0.0000000000000000, 0.0002066900000000 ] - [ -0.0004705400000000, 0.0000000000000000, 0.0001337700000000 ] - [ -0.0023712700000000, 0.0000000000000000, -0.0003130000000000 ] - [ -0.0034942600000000, 0.0000000000000000, -0.0002617500000000 ] - [ -0.0003131900000000, 0.0000000000000000, -0.0002178200000000 ] - [ -0.0004425800000000, 0.0000000000000000, 0.0000275500000000 ] - [ 0.0000562000000000, -0.0000754100000000, -0.0001289700000000 ] - [ 0.0005172100000000, 0.0001324500000000, -0.0002406300000000 ] - [ 0.0000562000000000, 0.0000754100000000, -0.0001289700000000 ] - [ 0.0005172100000000, -0.0001324500000000, -0.0002406300000000 ] - [ 0.0003525200000000, -0.0004131400000000, -0.0000071000000000 ] - [ -0.0000651400000000, 0.0000099500000000, 0.0001524200000000 ] - [ 0.0003525200000000, 0.0004131400000000, -0.0000071000000000 ] - [ -0.0000651400000000, -0.0000099500000000, 0.0001524200000000 ] - [ 0.0002623400000000, 0.0005131000000000, -0.0000045100000000 ] - [ 0.0001453400000000, 0.0003284500000000, -0.0001600100000000 ] - [ 0.0002230700000000, 0.0004087600000000, -0.0000495800000000 ] - [ 0.0001559600000000, 0.0004995500000000, -0.0000330700000000 ] - [ -0.0001664100000000, 0.0004860900000000, -0.0000426400000000 ] - [ -0.0002906700000000, 0.0002836700000000, -0.0001153600000000 ] - [ 0.0002743400000000, 0.0001351500000000, -0.0001987200000000 ] - [ -0.0017314600000000, -0.0004677200000000, -0.0005605800000000 ] - [ -0.0000312800000000, 0.0000468600000000, -0.0001145800000000 ] - [ -0.0001384700000000, -0.0000876200000000, 0.0000820100000000 ] - [ -0.0000312800000000, -0.0000468600000000, -0.0001145800000000 ] - [ -0.0001384700000000, 0.0000876200000000, 0.0000820100000000 ] - [ -0.0000196600000000, 0.0000000000000000, -0.0003845600000000 ] - [ -0.0008002600000000, 0.0000000000000000, -0.0001756400000000 ] - [ -0.0001215000000000, 0.0000000000000000, -0.0003702200000000 ] - [ -0.0004566000000000, 0.0000000000000000, -0.0003530000000000 ] - [ -0.0003984000000000, -0.0003759300000000, -0.0001261000000000 ] - [ 0.0003800200000000, -0.0004557100000000, 0.0000288400000000 ] - [ 0.0000134500000000, -0.0003208800000000, 0.0001196200000000 ] - [ 0.0003064800000000, -0.0004713600000000, 0.0000353000000000 ] - [ -0.0001190400000000, 0.0000000000000000, 0.0000661300000000 ] - [ 0.0001713300000000, 0.0000000000000000, 0.0000334700000000 ] - [ -0.0000203000000000, 0.0000000000000000, 0.0000603700000000 ] - [ 0.0001103900000000, 0.0000000000000000, 0.0000604800000000 ] - [ -0.0003492800000000, 0.0004952100000000, 0.0000045000000000 ] - [ -0.0001352600000000, 0.0004054200000000, 0.0000861600000000 ] - [ -0.0004324900000000, 0.0003931600000000, -0.0003189500000000 ] - [ -0.0000803100000000, 0.0004301700000000, 0.0001178900000000 ] - [ -0.0005809900000000, 0.0002057800000000, 0.0000192400000000 ] - [ 0.0000961900000000, -0.0000046100000000, 0.0000999800000000 ] - [ -0.0005809900000000, -0.0002057800000000, 0.0000192400000000 ] - [ 0.0000961900000000, 0.0000046100000000, 0.0000999800000000 ] - [ 0.0001395100000000, 0.0001613900000000, -0.0002924700000000 ] - [ 0.0004775700000000, -0.0000828700000000, -0.0004116300000000 ] - [ 0.0001395100000000, -0.0001613900000000, -0.0002924700000000 ] - [ 0.0004775700000000, 0.0000828700000000, -0.0004116300000000 ] - [ -0.0000105700000000, -0.0000144600000000, 0.0004137600000000 ] - [ 0.0003719700000000, 0.0000125100000000, 0.0003590600000000 ] - [ -0.0000105700000000, 0.0000144600000000, 0.0004137600000000 ] - [ 0.0003719700000000, -0.0000125100000000, 0.0003590600000000 ] - [ 0.0002623400000000, -0.0005131000000000, -0.0000045100000000 ] - [ 0.0001453400000000, -0.0003284500000000, -0.0001600100000000 ] - [ 0.0002230700000000, -0.0004087600000000, -0.0000495800000000 ] - [ 0.0001559600000000, -0.0004995500000000, -0.0000330700000000 ] - [ 0.0002743400000000, -0.0001351500000000, -0.0001987200000000 ] - [ -0.0017314600000000, 0.0004677200000000, -0.0005605800000000 ] - [ -0.0001664100000000, -0.0004860900000000, -0.0000426400000000 ] - [ -0.0002906700000000, -0.0002836700000000, -0.0001153600000000 ] - [ 0.0005157900000000, 0.0000000000000000, 0.0003040600000000 ] - [ -0.0006875000000000, 0.0000000000000000, 0.0002101900000000 ] - [ 0.0001125400000000, 0.0000000000000000, -0.0000140100000000 ] - [ -0.0000263600000000, 0.0000000000000000, -0.0001691300000000 ] - [ -0.0004324900000000, -0.0003931600000000, -0.0003189500000000 ] - [ -0.0000803100000000, -0.0004301700000000, 0.0001178900000000 ] - [ -0.0003492800000000, -0.0004952100000000, 0.0000045000000000 ] - [ -0.0001352600000000, -0.0004054200000000, 0.0000861600000000 ] - [ -0.0024378500000000, 0.0000000000000000, 0.0007172000000000 ] - [ 0.0006038500000000, 0.0000000000000000, 0.0003639100000000 ] - [ -0.0002694200000000, 0.0000000000000000, 0.0003748900000000 ] - [ -0.0001815600000000, 0.0000000000000000, 0.0003456400000000 ] - [ -0.0003984000000000, 0.0003759300000000, -0.0001261000000000 ] - [ 0.0003800200000000, 0.0004557100000000, 0.0000288400000000 ] - [ 0.0000134500000000, 0.0003208800000000, 0.0001196200000000 ] - [ 0.0003064800000000, 0.0004713600000000, 0.0000353000000000 ]- atom: 5 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000618100000000, -0.0000317000000000, -0.0000520100000000 ] - [ 0.0000615600000000, -0.0003140100000000, -0.0000522500000000 ] - [ 0.0000618300000000, 0.0000486700000000, -0.0000518600000000 ] - [ 0.0000614700000000, 0.0001873400000000, -0.0000517500000000 ] - [ 0.0002317700000000, -0.0059780500000000, -0.0001329500000000 ] - [ 0.0001975600000000, -0.0000265500000000, -0.0001088000000000 ] - [ 0.0001975900000000, 0.0007470700000000, -0.0001086200000000 ] - [ 0.0001978800000000, 0.0000506500000000, -0.0001086400000000 ] - [ -0.0001020900000000, 0.0000059700000000, 0.0000986800000000 ] - [ -0.0007876100000000, 0.0005560300000000, 0.0005223100000000 ] - [ -0.0002935400000000, 0.0000064600000000, 0.0001191500000000 ] - [ 0.0003877100000000, 0.0005538800000000, -0.0003012700000000 ] - [ 0.0001971500000000, -0.0001290000000000, 0.0001087800000000 ] - [ 0.0001972300000000, -0.0001291000000000, 0.0001085200000000 ] - [ 0.0001973200000000, 0.0001063000000000, 0.0001084100000000 ] - [ 0.0001970100000000, 0.0001063700000000, 0.0001085400000000 ] - [ 0.0000612300000000, -0.0004468300000000, 0.0000510800000000 ] - [ 0.0000622900000000, -0.0000400100000000, 0.0000520500000000 ] - [ 0.0000620700000000, 0.0002460800000000, 0.0000522600000000 ] - [ 0.0000616800000000, 0.0000711800000000, 0.0000521800000000 ] - [ -0.0001954600000000, 0.0002436000000000, -0.0004082600000000 ] - [ -0.0000512100000000, 0.0000072300000000, 0.0000525600000000 ] - [ 0.0000702600000000, 0.0002436600000000, 0.0005102700000000 ] - [ -0.0000725100000000, 0.0000074800000000, 0.0000520200000000 ] - [ -0.0001238100000000, 0.0000520100000000, -0.0000701900000000 ] - [ -0.0002298500000000, 0.0000076100000000, -0.0001129500000000 ] - [ -0.0002703400000000, 0.0000525300000000, -0.0001467800000000 ] - [ -0.0001642400000000, 0.0000079500000000, -0.0001038300000000 ] - [ 0.0003752900000000, 0.0000513000000000, -0.0002122400000000 ] - [ -0.0002802800000000, 0.0000986600000000, -0.0000674300000000 ] - [ -0.0004965300000000, 0.0000523600000000, 0.0001075500000000 ] - [ 0.0001568700000000, 0.0000992300000000, -0.0000368200000000 ] - [ -0.0002686300000000, -0.0006138400000000, 0.0001641800000000 ] - [ -0.0002668100000000, -0.0000758100000000, 0.0001630000000000 ] - [ -0.0002671100000000, 0.0003553300000000, 0.0001637600000000 ] - [ -0.0002673700000000, 0.0000851700000000, 0.0001635700000000 ] - [ -0.0002704200000000, 0.0000336800000000, -0.0001637800000000 ] - [ -0.0002626900000000, -0.0019026100000000, -0.0001615100000000 ] - [ -0.0002659000000000, 0.0001063200000000, -0.0001634100000000 ] - [ -0.0002672500000000, 0.0004865300000000, -0.0001636800000000 ] - [ 0.0003018800000000, 0.0000107100000000, -0.0002061200000000 ] - [ 0.0001346800000000, -0.0000058200000000, -0.0002611000000000 ] - [ 0.0002328400000000, 0.0000112400000000, -0.0001210600000000 ] - [ 0.0003997800000000, -0.0000047100000000, -0.0000651600000000 ] - [ 0.0009026800000000, 0.0007270300000000, 0.0012278300000000 ] - [ 0.0001617300000000, 0.0000060100000000, 0.0001739800000000 ] - [ -0.0003661500000000, 0.0007274000000000, -0.0008910800000000 ] - [ 0.0003723500000000, 0.0000057800000000, 0.0001527300000000 ] - [ 0.0001805100000000, 0.0004871400000000, -0.0000632100000000 ] - [ 0.0002494400000000, 0.0005183500000000, -0.0000250700000000 ] - [ 0.0002319900000000, 0.0003991800000000, -0.0000433200000000 ] - [ 0.0001653700000000, 0.0003723600000000, -0.0000823900000000 ] - [ -0.0002335400000000, 0.0003693200000000, -0.0000644600000000 ] - [ -0.0000412900000000, 0.0001230100000000, -0.0001122100000000 ] - [ -0.0002208400000000, 0.0005398500000000, -0.0000248900000000 ] - [ 0.0004466500000000, 0.0020345200000000, 0.0006169600000000 ] - [ -0.0001263000000000, 0.0000011000000000, -0.0000125500000000 ] - [ -0.0000135200000000, -0.0000114200000000, 0.0000484600000000 ] - [ -0.0000150400000000, 0.0000009000000000, -0.0000953400000000 ] - [ -0.0001274800000000, -0.0000118800000000, -0.0001569100000000 ] - [ -0.0002384400000000, 0.0000353500000000, -0.0003765100000000 ] - [ -0.0002380300000000, 0.0002471800000000, -0.0003773900000000 ] - [ -0.0002381700000000, -0.0000179500000000, -0.0003766100000000 ] - [ -0.0002384500000000, -0.0001153500000000, -0.0003764800000000 ] - [ 0.0001028500000000, 0.0004098400000000, -0.0008707300000000 ] - [ 0.0001919300000000, -0.0003890400000000, 0.0000663800000000 ] - [ 0.0003010600000000, -0.0009177600000000, -0.0002706800000000 ] - [ 0.0002254400000000, -0.0004614400000000, 0.0000399800000000 ] - [ 0.0000707100000000, 0.0002154100000000, 0.0000542800000000 ] - [ 0.0000703100000000, 0.0000393700000000, 0.0000545500000000 ] - [ 0.0000704500000000, -0.0001124500000000, 0.0000541900000000 ] - [ 0.0000705200000000, -0.0000215500000000, 0.0000543700000000 ] - [ -0.0002154700000000, 0.0002277700000000, 0.0001947500000000 ] - [ -0.0001824000000000, 0.0003944200000000, 0.0000731500000000 ] - [ -0.0001062000000000, 0.0006727700000000, -0.0003196000000000 ] - [ -0.0002388500000000, 0.0004927500000000, 0.0000310700000000 ] - [ -0.0004179100000000, -0.0003929300000000, -0.0003922800000000 ] - [ -0.0000395200000000, 0.0000121400000000, 0.0000567700000000 ] - [ 0.0002793700000000, -0.0004282800000000, 0.0004942100000000 ] - [ -0.0001019900000000, 0.0000120100000000, 0.0000517600000000 ] - [ -0.0001908100000000, -0.0000589900000000, -0.0004804200000000 ] - [ 0.0003733200000000, 0.0000029700000000, -0.0004036000000000 ] - [ 0.0006653300000000, -0.0000595100000000, -0.0002746700000000 ] - [ 0.0001032000000000, 0.0000027200000000, -0.0003505000000000 ] - [ 0.0003352500000000, -0.0000055300000000, 0.0003730900000000 ] - [ 0.0002144300000000, 0.0000089100000000, 0.0003812300000000 ] - [ 0.0001409100000000, -0.0000059900000000, 0.0003810600000000 ] - [ 0.0002617900000000, 0.0000087900000000, 0.0003727000000000 ] - [ 0.0002361300000000, -0.0003816600000000, -0.0000427300000000 ] - [ 0.0001672200000000, -0.0003506300000000, -0.0000807900000000 ] - [ 0.0001843600000000, -0.0004690500000000, -0.0000628600000000 ] - [ 0.0002512700000000, -0.0004955100000000, -0.0000240100000000 ] - [ -0.0001947300000000, -0.0003271900000000, -0.0000816500000000 ] - [ -0.0009012200000000, 0.0011900800000000, -0.0007393900000000 ] - [ -0.0001838700000000, -0.0004994000000000, -0.0000413700000000 ] - [ -0.0003745600000000, -0.0007453400000000, 0.0000064600000000 ] - [ 0.0000709600000000, 0.0000569500000000, -0.0000535200000000 ] - [ 0.0000713300000000, 0.0006368400000000, -0.0000555400000000 ] - [ 0.0000702700000000, -0.0000508800000000, -0.0000541800000000 ] - [ 0.0000708400000000, -0.0001808800000000, -0.0000538600000000 ] - [ -0.0003105200000000, -0.0001941900000000, 0.0004263400000000 ] - [ -0.0001781500000000, -0.0003755800000000, 0.0000754000000000 ] - [ -0.0002018500000000, -0.0006408400000000, -0.0000880300000000 ] - [ -0.0002344500000000, -0.0004743100000000, 0.0000332900000000 ] - [ -0.0002399100000000, 0.0000638700000000, 0.0003778900000000 ] - [ -0.0002382300000000, 0.0002653200000000, 0.0003769500000000 ] - [ -0.0002391500000000, -0.0001522800000000, 0.0003771800000000 ] - [ -0.0002379400000000, -0.0000908400000000, 0.0003772100000000 ] - [ 0.0003206200000000, 0.0012932600000000, 0.0010069700000000 ] - [ 0.0002244800000000, 0.0004793400000000, 0.0000400200000000 ] - [ 0.0001157000000000, -0.0000486300000000, 0.0003749400000000 ] - [ 0.0001910600000000, 0.0004067400000000, 0.0000662900000000 ]- atom: 5 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000673900000000, 0.0000000000000000, -0.0000094500000000 ] - [ -0.0001224800000000, 0.0000000000000000, 0.0006679000000000 ] - [ 0.0000713300000000, 0.0000000000000000, -0.0000073300000000 ] - [ 0.0000085600000000, 0.0000000000000000, 0.0000683900000000 ] - [ -0.0011610300000000, 0.0000000000000000, -0.0096285000000000 ] - [ 0.0002092700000000, 0.0000000000000000, -0.0001055300000000 ] - [ 0.0001658700000000, 0.0000000000000000, -0.0002195500000000 ] - [ 0.0002137400000000, 0.0000000000000000, -0.0000966200000000 ] - [ -0.0001351700000000, -0.0000103900000000, 0.0001151600000000 ] - [ -0.0005561400000000, 0.0004122600000000, -0.0001103000000000 ] - [ -0.0001351700000000, 0.0000103900000000, 0.0001151600000000 ] - [ -0.0005561400000000, -0.0004122600000000, -0.0001103000000000 ] - [ 0.0000140400000000, 0.0000000000000000, 0.0002516700000000 ] - [ 0.0003974800000000, 0.0000000000000000, 0.0002518600000000 ] - [ 0.0001801500000000, 0.0000000000000000, 0.0001613000000000 ] - [ 0.0002058400000000, 0.0000000000000000, 0.0001614400000000 ] - [ 0.0008727300000000, 0.0000000000000000, 0.0003807300000000 ] - [ -0.0001472600000000, 0.0000000000000000, 0.0001138700000000 ] - [ 0.0001450400000000, 0.0000000000000000, 0.0001145800000000 ] - [ 0.0000484700000000, 0.0000000000000000, 0.0000781000000000 ] - [ 0.0000269500000000, -0.0004196800000000, 0.0002475600000000 ] - [ -0.0000658200000000, -0.0000080100000000, 0.0000725500000000 ] - [ 0.0000269500000000, 0.0004196800000000, 0.0002475600000000 ] - [ -0.0000658200000000, 0.0000080100000000, 0.0000725500000000 ] - [ -0.0001691800000000, -0.0000379200000000, 0.0001858400000000 ] - [ -0.0002039700000000, 0.0000044200000000, -0.0000488200000000 ] - [ -0.0001691800000000, 0.0000379200000000, 0.0001858400000000 ] - [ -0.0002039700000000, -0.0000044200000000, -0.0000488200000000 ] - [ -0.0001495500000000, -0.0001030700000000, -0.0001833500000000 ] - [ 0.0000627600000000, -0.0000728100000000, -0.0000321200000000 ] - [ -0.0001495500000000, 0.0001030700000000, -0.0001833500000000 ] - [ 0.0000627600000000, 0.0000728100000000, -0.0000321200000000 ] - [ -0.0007270800000000, 0.0000000000000000, 0.0012568100000000 ] - [ -0.0002686700000000, 0.0000000000000000, 0.0002419700000000 ] - [ -0.0002366000000000, 0.0000000000000000, 0.0003364600000000 ] - [ -0.0002583500000000, 0.0000000000000000, 0.0002196100000000 ] - [ -0.0004934900000000, 0.0000000000000000, -0.0000997400000000 ] - [ -0.0000343300000000, 0.0000000000000000, -0.0018342000000000 ] - [ -0.0002399900000000, 0.0000000000000000, -0.0001839600000000 ] - [ -0.0002303900000000, 0.0000000000000000, -0.0002976600000000 ] - [ 0.0002742100000000, 0.0000162800000000, -0.0000315200000000 ] - [ 0.0002097300000000, 0.0000262200000000, 0.0000059000000000 ] - [ 0.0002742100000000, -0.0000162800000000, -0.0000315200000000 ] - [ 0.0002097300000000, -0.0000262200000000, 0.0000059000000000 ] - [ 0.0007187100000000, 0.0011729600000000, -0.0008016000000000 ] - [ 0.0002306000000000, 0.0000007600000000, 0.0001561900000000 ] - [ 0.0007187100000000, -0.0011729600000000, -0.0008016000000000 ] - [ 0.0002306000000000, -0.0000007600000000, 0.0001561900000000 ] - [ 0.0001746700000000, 0.0004052700000000, -0.0001099400000000 ] - [ 0.0002280200000000, 0.0003863800000000, -0.0001495600000000 ] - [ 0.0001918700000000, 0.0004154900000000, -0.0000746600000000 ] - [ 0.0002259400000000, 0.0004279700000000, -0.0000625600000000 ] - [ -0.0002169000000000, 0.0004441200000000, 0.0000035200000000 ] - [ -0.0002131300000000, 0.0004976000000000, 0.0000647300000000 ] - [ -0.0001834500000000, 0.0004195400000000, -0.0000076200000000 ] - [ 0.0000733200000000, 0.0010273100000000, 0.0008179600000000 ] - [ -0.0000006700000000, 0.0000351800000000, -0.0001028900000000 ] - [ -0.0000737900000000, 0.0000288600000000, -0.0001485900000000 ] - [ -0.0000006700000000, -0.0000351800000000, -0.0001028900000000 ] - [ -0.0000737900000000, -0.0000288600000000, -0.0001485900000000 ] - [ -0.0002199600000000, 0.0000000000000000, -0.0003685200000000 ] - [ -0.0003497200000000, 0.0000000000000000, -0.0011226900000000 ] - [ -0.0002412900000000, 0.0000000000000000, -0.0003621200000000 ] - [ -0.0002537900000000, 0.0000000000000000, -0.0004010400000000 ] - [ 0.0002730000000000, -0.0010314700000000, 0.0027277500000000 ] - [ 0.0002254900000000, -0.0004258900000000, 0.0000871900000000 ] - [ 0.0002411400000000, -0.0007225600000000, 0.0001551200000000 ] - [ 0.0002095400000000, -0.0004350700000000, 0.0000812600000000 ] - [ 0.0002041600000000, 0.0000000000000000, -0.0005319300000000 ] - [ 0.0000817200000000, 0.0000000000000000, 0.0000229800000000 ] - [ 0.0000800500000000, 0.0000000000000000, -0.0000260700000000 ] - [ 0.0000750900000000, 0.0000000000000000, 0.0000544100000000 ] - [ -0.0002149700000000, 0.0004914900000000, 0.0000462900000000 ] - [ -0.0002221800000000, 0.0004430200000000, 0.0000661100000000 ] - [ 0.0001184700000000, 0.0002419500000000, -0.0004342000000000 ] - [ -0.0002348300000000, 0.0004312200000000, 0.0000641100000000 ] - [ 0.0000583500000000, -0.0000372300000000, 0.0008341700000000 ] - [ -0.0000801900000000, 0.0000030600000000, 0.0001145600000000 ] - [ 0.0000583500000000, 0.0000372300000000, 0.0008341700000000 ] - [ -0.0000801900000000, -0.0000030600000000, 0.0001145600000000 ] - [ -0.0000637700000000, -0.0001414600000000, -0.0002085700000000 ] - [ 0.0002889600000000, -0.0000151900000000, -0.0003174000000000 ] - [ -0.0000637700000000, 0.0001414600000000, -0.0002085700000000 ] - [ 0.0002889600000000, 0.0000151900000000, -0.0003174000000000 ] - [ 0.0002820000000000, -0.0000034400000000, 0.0002563200000000 ] - [ 0.0002364600000000, -0.0000012800000000, 0.0003879200000000 ] - [ 0.0002820000000000, 0.0000034400000000, 0.0002563200000000 ] - [ 0.0002364600000000, 0.0000012800000000, 0.0003879200000000 ] - [ 0.0001746700000000, -0.0004052700000000, -0.0001099400000000 ] - [ 0.0002280200000000, -0.0003863800000000, -0.0001495600000000 ] - [ 0.0001918700000000, -0.0004154900000000, -0.0000746600000000 ] - [ 0.0002259400000000, -0.0004279700000000, -0.0000625600000000 ] - [ -0.0001834500000000, -0.0004195400000000, -0.0000076200000000 ] - [ 0.0000733200000000, -0.0010273100000000, 0.0008179600000000 ] - [ -0.0002169000000000, -0.0004441200000000, 0.0000035200000000 ] - [ -0.0002131300000000, -0.0004976000000000, 0.0000647300000000 ] - [ 0.0000759300000000, 0.0000000000000000, 0.0001009000000000 ] - [ -0.0001377300000000, 0.0000000000000000, 0.0014395000000000 ] - [ 0.0000467300000000, 0.0000000000000000, -0.0000035300000000 ] - [ 0.0001311000000000, 0.0000000000000000, 0.0000728900000000 ] - [ 0.0001184700000000, -0.0002419500000000, -0.0004342000000000 ] - [ -0.0002348300000000, -0.0004312200000000, 0.0000641100000000 ] - [ -0.0002149700000000, -0.0004914900000000, 0.0000462900000000 ] - [ -0.0002221800000000, -0.0004430200000000, 0.0000661100000000 ] - [ -0.0004779000000000, 0.0000000000000000, 0.0004668500000000 ] - [ -0.0003281900000000, 0.0000000000000000, 0.0006118400000000 ] - [ -0.0002496600000000, 0.0000000000000000, 0.0004525700000000 ] - [ -0.0002497000000000, 0.0000000000000000, 0.0004388200000000 ] - [ 0.0002730000000000, 0.0010314700000000, 0.0027277500000000 ] - [ 0.0002254900000000, 0.0004258900000000, 0.0000871900000000 ] - [ 0.0002411400000000, 0.0007225600000000, 0.0001551200000000 ] - [ 0.0002095400000000, 0.0004350700000000, 0.0000812600000000 ]- atom: 5 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000486800000000, 0.0000000000000000, -0.0000471200000000 ] - [ 0.0002365900000000, 0.0000000000000000, -0.0007207600000000 ] - [ 0.0000447100000000, 0.0000000000000000, -0.0000489100000000 ] - [ 0.0001069400000000, 0.0000000000000000, -0.0001244400000000 ] - [ 0.0023735700000000, 0.0000000000000000, 0.0040259800000000 ] - [ 0.0001815500000000, 0.0000000000000000, -0.0000647900000000 ] - [ 0.0002249100000000, 0.0000000000000000, 0.0000482900000000 ] - [ 0.0001770700000000, 0.0000000000000000, -0.0000733200000000 ] - [ -0.0002696900000000, 0.0000098900000000, 0.0001477700000000 ] - [ 0.0001490800000000, -0.0004099900000000, 0.0003699600000000 ] - [ -0.0002696900000000, -0.0000098900000000, 0.0001477700000000 ] - [ 0.0001490800000000, 0.0004099900000000, 0.0003699600000000 ] - [ 0.0003758400000000, 0.0000000000000000, 0.0000124200000000 ] - [ -0.0000088600000000, 0.0000000000000000, 0.0000121200000000 ] - [ 0.0002090800000000, 0.0000000000000000, 0.0001016600000000 ] - [ 0.0001832900000000, 0.0000000000000000, 0.0001017800000000 ] - [ -0.0007488100000000, 0.0000000000000000, -0.0002310800000000 ] - [ 0.0002614400000000, 0.0000000000000000, 0.0000364300000000 ] - [ -0.0000284500000000, 0.0000000000000000, 0.0000353000000000 ] - [ 0.0000673000000000, 0.0000000000000000, 0.0000716500000000 ] - [ -0.0001572900000000, 0.0004196400000000, -0.0000958000000000 ] - [ -0.0000646200000000, 0.0000077900000000, 0.0000778600000000 ] - [ -0.0001572900000000, -0.0004196400000000, -0.0000958000000000 ] - [ -0.0000646200000000, -0.0000077900000000, 0.0000778600000000 ] - [ -0.0002338700000000, 0.0000386200000000, -0.0003541200000000 ] - [ -0.0002000000000000, -0.0000044400000000, -0.0001202200000000 ] - [ -0.0002338700000000, -0.0000386200000000, -0.0003541200000000 ] - [ -0.0002000000000000, 0.0000044400000000, -0.0001202200000000 ] - [ 0.0000184100000000, 0.0001013600000000, 0.0001274800000000 ] - [ -0.0001919700000000, 0.0000723000000000, -0.0000242500000000 ] - [ 0.0000184100000000, -0.0001013600000000, 0.0001274800000000 ] - [ -0.0001919700000000, -0.0000723000000000, -0.0000242500000000 ] - [ 0.0001880300000000, 0.0000000000000000, -0.0008805400000000 ] - [ -0.0002711700000000, 0.0000000000000000, 0.0001324200000000 ] - [ -0.0003033400000000, 0.0000000000000000, 0.0000400000000000 ] - [ -0.0002826000000000, 0.0000000000000000, 0.0001555500000000 ] - [ -0.0000571100000000, 0.0000000000000000, -0.0001818100000000 ] - [ -0.0004966400000000, 0.0000000000000000, 0.0015407900000000 ] - [ -0.0002993200000000, 0.0000000000000000, -0.0000974200000000 ] - [ -0.0003092800000000, 0.0000000000000000, 0.0000144700000000 ] - [ 0.0002523200000000, -0.0000160100000000, -0.0002494000000000 ] - [ 0.0003154000000000, -0.0000257100000000, -0.0002855900000000 ] - [ 0.0002523200000000, 0.0000160100000000, -0.0002494000000000 ] - [ 0.0003154000000000, 0.0000257100000000, -0.0002855900000000 ] - [ -0.0001893600000000, -0.0011628400000000, 0.0011628000000000 ] - [ 0.0002946800000000, -0.0000004200000000, 0.0002176300000000 ] - [ -0.0001893600000000, 0.0011628400000000, 0.0011628000000000 ] - [ 0.0002946800000000, 0.0000004200000000, 0.0002176300000000 ] - [ 0.0002351700000000, 0.0004569000000000, 0.0000516900000000 ] - [ 0.0001833500000000, 0.0004757100000000, 0.0000910000000000 ] - [ 0.0002185900000000, 0.0004471100000000, 0.0000166700000000 ] - [ 0.0001852200000000, 0.0004347700000000, 0.0000044400000000 ] - [ -0.0002084900000000, 0.0004187000000000, -0.0000610500000000 ] - [ -0.0002126000000000, 0.0003655900000000, -0.0001218200000000 ] - [ -0.0002396700000000, 0.0004411400000000, -0.0000508900000000 ] - [ -0.0005109200000000, -0.0001712100000000, -0.0008711800000000 ] - [ -0.0001470500000000, -0.0000352300000000, 0.0000437000000000 ] - [ -0.0000732600000000, -0.0000288800000000, 0.0000882500000000 ] - [ -0.0001470500000000, 0.0000352300000000, 0.0000437000000000 ] - [ -0.0000732600000000, 0.0000288800000000, 0.0000882500000000 ] - [ -0.0002618000000000, 0.0000000000000000, -0.0003458800000000 ] - [ -0.0001305900000000, 0.0000000000000000, 0.0004105800000000 ] - [ -0.0002399200000000, 0.0000000000000000, -0.0003522100000000 ] - [ -0.0002282800000000, 0.0000000000000000, -0.0003134400000000 ] - [ 0.0001495000000000, 0.0001273000000000, -0.0024919200000000 ] - [ 0.0001855000000000, -0.0004364000000000, 0.0000645300000000 ] - [ 0.0001698400000000, -0.0001427800000000, -0.0000024600000000 ] - [ 0.0002013200000000, -0.0004273100000000, 0.0000702500000000 ] - [ -0.0000712600000000, 0.0000000000000000, 0.0006818000000000 ] - [ 0.0000515300000000, 0.0000000000000000, 0.0001295600000000 ] - [ 0.0000532000000000, 0.0000000000000000, 0.0001775000000000 ] - [ 0.0000582300000000, 0.0000000000000000, 0.0000980200000000 ] - [ -0.0002105800000000, 0.0003715600000000, 0.0001043300000000 ] - [ -0.0002029000000000, 0.0004198100000000, 0.0000852000000000 ] - [ -0.0005452300000000, 0.0006220800000000, 0.0005847600000000 ] - [ -0.0001901600000000, 0.0004316300000000, 0.0000869900000000 ] - [ -0.0002046100000000, 0.0000390500000000, -0.0006750900000000 ] - [ -0.0000675300000000, -0.0000029700000000, 0.0000384300000000 ] - [ -0.0002046100000000, -0.0000390500000000, -0.0006750900000000 ] - [ -0.0000675300000000, 0.0000029700000000, 0.0000384300000000 ] - [ 0.0005277200000000, 0.0001403100000000, -0.0005044400000000 ] - [ 0.0001783700000000, 0.0000151100000000, -0.0003970500000000 ] - [ 0.0005277200000000, -0.0001403100000000, -0.0005044400000000 ] - [ 0.0001783700000000, -0.0000151100000000, -0.0003970500000000 ] - [ 0.0001854100000000, 0.0000029900000000, 0.0005511700000000 ] - [ 0.0002303200000000, 0.0000013200000000, 0.0004200900000000 ] - [ 0.0001854100000000, -0.0000029900000000, 0.0005511700000000 ] - [ 0.0002303200000000, -0.0000013200000000, 0.0004200900000000 ] - [ 0.0002351700000000, -0.0004569000000000, 0.0000516900000000 ] - [ 0.0001833500000000, -0.0004757100000000, 0.0000910000000000 ] - [ 0.0002185900000000, -0.0004471100000000, 0.0000166700000000 ] - [ 0.0001852200000000, -0.0004347700000000, 0.0000044400000000 ] - [ -0.0002396700000000, -0.0004411400000000, -0.0000508900000000 ] - [ -0.0005109200000000, 0.0001712100000000, -0.0008711800000000 ] - [ -0.0002084900000000, -0.0004187000000000, -0.0000610500000000 ] - [ -0.0002126000000000, -0.0003655900000000, -0.0001218200000000 ] - [ 0.0000578300000000, 0.0000000000000000, -0.0001569300000000 ] - [ 0.0002525500000000, 0.0000000000000000, -0.0014734500000000 ] - [ 0.0000859600000000, 0.0000000000000000, -0.0000549900000000 ] - [ 0.0000025600000000, 0.0000000000000000, -0.0001305000000000 ] - [ -0.0005452300000000, -0.0006220800000000, 0.0005847600000000 ] - [ -0.0001901600000000, -0.0004316300000000, 0.0000869900000000 ] - [ -0.0002105800000000, -0.0003715600000000, 0.0001043300000000 ] - [ -0.0002029000000000, -0.0004198100000000, 0.0000852000000000 ] - [ -0.0000072400000000, 0.0000000000000000, 0.0003476200000000 ] - [ -0.0001533400000000, 0.0000000000000000, 0.0001982200000000 ] - [ -0.0002318800000000, 0.0000000000000000, 0.0003560300000000 ] - [ -0.0002317700000000, 0.0000000000000000, 0.0003699200000000 ] - [ 0.0001495000000000, -0.0001273000000000, -0.0024919200000000 ] - [ 0.0001855000000000, 0.0004364000000000, 0.0000645300000000 ] - [ 0.0001698400000000, 0.0001427800000000, -0.0000024600000000 ] - [ 0.0002013200000000, 0.0004273100000000, 0.0000702500000000 ]- atom: 33 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0004042000000000, 0.0000000000000000, -0.0000631400000000 ] - [ -0.0006487500000000, 0.0000000000000000, 0.0022593500000000 ] - [ 0.0002601700000000, 0.0000000000000000, -0.0000626400000000 ] - [ -0.0001831800000000, 0.0000000000000000, -0.0000229200000000 ] - [ -0.0006066400000000, 0.0000000000000000, -0.0005704600000000 ] - [ 0.0005058100000000, 0.0000000000000000, -0.0001106500000000 ] - [ -0.0000509600000000, 0.0000000000000000, -0.0000776900000000 ] - [ 0.0003789200000000, 0.0000000000000000, -0.0000994600000000 ] - [ -0.0000169500000000, 0.0000346700000000, 0.0001156100000000 ] - [ -0.0004780100000000, -0.0001328900000000, 0.0000516900000000 ] - [ -0.0000169500000000, -0.0000346700000000, 0.0001156100000000 ] - [ -0.0004780100000000, 0.0001328900000000, 0.0000516900000000 ] - [ 0.0034030900000000, 0.0000000000000000, -0.0001203500000000 ] - [ 0.0022819500000000, 0.0000000000000000, 0.0003322500000000 ] - [ 0.0003504100000000, 0.0000000000000000, 0.0000721500000000 ] - [ 0.0002213800000000, 0.0000000000000000, 0.0000818600000000 ] - [ 0.0002579200000000, 0.0000000000000000, -0.0002882100000000 ] - [ 0.0003019900000000, 0.0000000000000000, 0.0001271200000000 ] - [ -0.0000004300000000, 0.0000000000000000, 0.0000133100000000 ] - [ 0.0001759700000000, 0.0000000000000000, 0.0000959200000000 ] - [ -0.0012199700000000, -0.0011820200000000, -0.0003760400000000 ] - [ 0.0002405400000000, 0.0000022200000000, 0.0000719900000000 ] - [ -0.0012199700000000, 0.0011820200000000, -0.0003760400000000 ] - [ 0.0002405400000000, -0.0000022200000000, 0.0000719900000000 ] - [ -0.0003149100000000, 0.0006341600000000, -0.0005593900000000 ] - [ 0.0001057100000000, -0.0001052200000000, -0.0000719900000000 ] - [ -0.0003149100000000, -0.0006341600000000, -0.0005593900000000 ] - [ 0.0001057100000000, 0.0001052200000000, -0.0000719900000000 ] - [ 0.0002990000000000, 0.0002967600000000, 0.0003457500000000 ] - [ 0.0001600500000000, -0.0001466800000000, -0.0001341400000000 ] - [ 0.0002990000000000, -0.0002967600000000, 0.0003457500000000 ] - [ 0.0001600500000000, 0.0001466800000000, -0.0001341400000000 ] - [ -0.0648877100000000, 0.0000000000000000, 0.0025391400000000 ] - [ 0.0004146800000000, 0.0000000000000000, 0.0001330100000000 ] - [ -0.0011234200000000, 0.0000000000000000, -0.0003080300000000 ] - [ 0.0000571500000000, 0.0000000000000000, 0.0002129700000000 ] - [ 0.0001339400000000, 0.0000000000000000, -0.0001352800000000 ] - [ 0.0001335400000000, 0.0000000000000000, -0.0005854600000000 ] - [ -0.0001839100000000, 0.0000000000000000, -0.0001205500000000 ] - [ -0.0001842100000000, 0.0000000000000000, -0.0002553200000000 ] - [ 0.0006750800000000, 0.0002014000000000, -0.0002750900000000 ] - [ 0.0001532500000000, -0.0005704000000000, 0.0001085500000000 ] - [ 0.0006750800000000, -0.0002014000000000, -0.0002750900000000 ] - [ 0.0001532500000000, 0.0005704000000000, 0.0001085500000000 ] - [ 0.0001426600000000, 0.0000767100000000, 0.0002832700000000 ] - [ 0.0005284800000000, -0.0000187400000000, 0.0001590500000000 ] - [ 0.0001426600000000, -0.0000767100000000, 0.0002832700000000 ] - [ 0.0005284800000000, 0.0000187400000000, 0.0001590500000000 ] - [ -0.0000347600000000, 0.0002895500000000, 0.0000688500000000 ] - [ 0.0000294100000000, 0.0007208700000000, -0.0003229600000000 ] - [ 0.0001095100000000, 0.0005208800000000, 0.0000079300000000 ] - [ 0.0001756200000000, 0.0002450500000000, -0.0001513100000000 ] - [ -0.0003338400000000, 0.0003981700000000, -0.0000735000000000 ] - [ -0.0001511600000000, 0.0005187800000000, 0.0000089500000000 ] - [ -0.0004139200000000, 0.0004744200000000, -0.0000734700000000 ] - [ -0.0003567300000000, 0.0002439900000000, 0.0005039900000000 ] - [ -0.0002782800000000, -0.0001476100000000, 0.0000239900000000 ] - [ -0.0001804400000000, 0.0004434700000000, -0.0001064900000000 ] - [ -0.0002782800000000, 0.0001476100000000, 0.0000239900000000 ] - [ -0.0001804400000000, -0.0004434700000000, -0.0001064900000000 ] - [ -0.0008565800000000, 0.0000000000000000, -0.0003802800000000 ] - [ 0.0408530200000000, 0.0000000000000000, -0.0048070000000000 ] - [ -0.0005233500000000, 0.0000000000000000, -0.0003925800000000 ] - [ 0.0002677600000000, 0.0000000000000000, -0.0003301700000000 ] - [ 0.0005277200000000, -0.0003904700000000, 0.0001485100000000 ] - [ 0.0000404200000000, -0.0004218400000000, 0.0000665500000000 ] - [ 0.0003897700000000, -0.0005063700000000, -0.0000444500000000 ] - [ 0.0000752800000000, -0.0003953100000000, 0.0000756600000000 ] - [ 0.0057575300000000, 0.0000000000000000, -0.0135494700000000 ] - [ -0.0002908200000000, 0.0000000000000000, 0.0000290500000000 ] - [ 0.0002201400000000, 0.0000000000000000, 0.0002701700000000 ] - [ -0.0000643100000000, 0.0000000000000000, 0.0000566800000000 ] - [ 0.0001787400000000, 0.0000476600000000, 0.0002679100000000 ] - [ -0.0003875100000000, 0.0004986100000000, 0.0000274400000000 ] - [ 0.0073781600000000, -0.0137503700000000, 0.0075255900000000 ] - [ -0.0005985200000000, 0.0003768900000000, 0.0000609900000000 ] - [ 0.0001685600000000, -0.0000375800000000, -0.0001123000000000 ] - [ -0.0002296400000000, 0.0000117300000000, 0.0000351000000000 ] - [ 0.0001685600000000, 0.0000375800000000, -0.0001123000000000 ] - [ -0.0002296400000000, -0.0000117300000000, 0.0000351000000000 ] - [ 0.0003593800000000, -0.0000509600000000, -0.0004212000000000 ] - [ 0.0000372500000000, 0.0000491100000000, -0.0003882000000000 ] - [ 0.0003593800000000, 0.0000509600000000, -0.0004212000000000 ] - [ 0.0000372500000000, -0.0000491100000000, -0.0003882000000000 ] - [ 0.0006430800000000, 0.0004774600000000, 0.0001727600000000 ] - [ -0.0001122600000000, -0.0000233800000000, 0.0003925100000000 ] - [ 0.0006430800000000, -0.0004774600000000, 0.0001727600000000 ] - [ -0.0001122600000000, 0.0000233800000000, 0.0003925100000000 ] - [ -0.0000347600000000, -0.0002895500000000, 0.0000688500000000 ] - [ 0.0000294100000000, -0.0007208700000000, -0.0003229600000000 ] - [ 0.0001095100000000, -0.0005208800000000, 0.0000079300000000 ] - [ 0.0001756200000000, -0.0002450500000000, -0.0001513100000000 ] - [ -0.0004139200000000, -0.0004744200000000, -0.0000734700000000 ] - [ -0.0003567300000000, -0.0002439900000000, 0.0005039900000000 ] - [ -0.0003338400000000, -0.0003981700000000, -0.0000735000000000 ] - [ -0.0001511600000000, -0.0005187800000000, 0.0000089500000000 ] - [ -0.0001281100000000, 0.0000000000000000, -0.0001029500000000 ] - [ 0.0001486400000000, 0.0000000000000000, 0.0000564400000000 ] - [ -0.0000117200000000, 0.0000000000000000, -0.0000868600000000 ] - [ 0.0001410100000000, 0.0000000000000000, -0.0000099300000000 ] - [ 0.0073781600000000, 0.0137503700000000, 0.0075255900000000 ] - [ -0.0005985200000000, -0.0003768900000000, 0.0000609900000000 ] - [ 0.0001787400000000, -0.0000476600000000, 0.0002679100000000 ] - [ -0.0003875100000000, -0.0004986100000000, 0.0000274400000000 ] - [ -0.0004391600000000, 0.0000000000000000, 0.0001769100000000 ] - [ -0.0005394300000000, 0.0000000000000000, 0.0004634900000000 ] - [ -0.0002679000000000, 0.0000000000000000, 0.0003359100000000 ] - [ -0.0003001300000000, 0.0000000000000000, 0.0003993600000000 ] - [ 0.0005277200000000, 0.0003904700000000, 0.0001485100000000 ] - [ 0.0000404200000000, 0.0004218400000000, 0.0000665500000000 ] - [ 0.0003897700000000, 0.0005063700000000, -0.0000444500000000 ] - [ 0.0000752800000000, 0.0003953100000000, 0.0000756600000000 ]- atom: 33 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0002796800000000, 0.0000000000000000, -0.0000405300000000 ] - [ 0.0007699100000000, 0.0000000000000000, -0.0023693000000000 ] - [ -0.0001360700000000, 0.0000000000000000, -0.0000412000000000 ] - [ 0.0003072900000000, 0.0000000000000000, -0.0000811400000000 ] - [ 0.0010048100000000, 0.0000000000000000, 0.0003515300000000 ] - [ -0.0001081000000000, 0.0000000000000000, -0.0001080500000000 ] - [ 0.0004484400000000, 0.0000000000000000, -0.0001408800000000 ] - [ 0.0000185400000000, 0.0000000000000000, -0.0001189400000000 ] - [ -0.0003792600000000, -0.0000346600000000, 0.0001030200000000 ] - [ 0.0000816300000000, 0.0001329400000000, 0.0001670700000000 ] - [ -0.0003792600000000, 0.0000346600000000, 0.0001030200000000 ] - [ 0.0000816300000000, -0.0001329400000000, 0.0001670700000000 ] - [ -0.0029565800000000, 0.0000000000000000, 0.0003371400000000 ] - [ -0.0018835300000000, 0.0000000000000000, -0.0001127900000000 ] - [ 0.0000454100000000, 0.0000000000000000, 0.0001458100000000 ] - [ 0.0001748500000000, 0.0000000000000000, 0.0001366400000000 ] - [ -0.0001337900000000, 0.0000000000000000, 0.0003936900000000 ] - [ -0.0001780800000000, 0.0000000000000000, -0.0000232400000000 ] - [ 0.0001245200000000, 0.0000000000000000, 0.0000910300000000 ] - [ -0.0000518900000000, 0.0000000000000000, 0.0000081600000000 ] - [ 0.0010971000000000, 0.0011842200000000, 0.0004808000000000 ] - [ -0.0003632700000000, -0.0000021100000000, 0.0000321600000000 ] - [ 0.0010971000000000, -0.0011842200000000, 0.0004808000000000 ] - [ -0.0003632700000000, 0.0000021100000000, 0.0000321600000000 ] - [ -0.0000801600000000, -0.0006343600000000, 0.0003421100000000 ] - [ -0.0005003600000000, 0.0001049300000000, -0.0001458200000000 ] - [ -0.0000801600000000, 0.0006343600000000, 0.0003421100000000 ] - [ -0.0005003600000000, -0.0001049300000000, -0.0001458200000000 ] - [ -0.0004223600000000, -0.0002974200000000, -0.0004508000000000 ] - [ -0.0002831800000000, 0.0001465900000000, 0.0000300400000000 ] - [ -0.0004223600000000, 0.0002974200000000, -0.0004508000000000 ] - [ -0.0002831800000000, -0.0001465900000000, 0.0000300400000000 ] - [ 0.0663390700000000, 0.0000000000000000, -0.0025132100000000 ] - [ -0.0009450700000000, 0.0000000000000000, 0.0001918000000000 ] - [ 0.0005910200000000, 0.0000000000000000, 0.0006354900000000 ] - [ -0.0005909700000000, 0.0000000000000000, 0.0001130800000000 ] - [ -0.0006669900000000, 0.0000000000000000, -0.0001896000000000 ] - [ -0.0006677400000000, 0.0000000000000000, 0.0002601200000000 ] - [ -0.0003480100000000, 0.0000000000000000, -0.0002047800000000 ] - [ -0.0003484100000000, 0.0000000000000000, -0.0000706100000000 ] - [ -0.0001399200000000, -0.0002010600000000, -0.0000500700000000 ] - [ 0.0003810500000000, 0.0005704400000000, -0.0004331900000000 ] - [ -0.0001399200000000, 0.0002010600000000, -0.0000500700000000 ] - [ 0.0003810500000000, -0.0005704400000000, -0.0004331900000000 ] - [ 0.0003924500000000, -0.0000762900000000, 0.0000423100000000 ] - [ 0.0000061200000000, 0.0000193300000000, 0.0001665800000000 ] - [ 0.0003924500000000, 0.0000762900000000, 0.0000423100000000 ] - [ 0.0000061200000000, -0.0000193300000000, 0.0001665800000000 ] - [ 0.0004530500000000, 0.0005788900000000, -0.0001746600000000 ] - [ 0.0003904400000000, 0.0001482400000000, 0.0002158100000000 ] - [ 0.0003091100000000, 0.0003480500000000, -0.0001151000000000 ] - [ 0.0002434100000000, 0.0006239700000000, 0.0000440900000000 ] - [ -0.0000838200000000, 0.0004714800000000, -0.0000332800000000 ] - [ -0.0002665200000000, 0.0003506000000000, -0.0001158300000000 ] - [ -0.0000036200000000, 0.0003951600000000, -0.0000335900000000 ] - [ -0.0000594000000000, 0.0006257500000000, -0.0006127400000000 ] - [ 0.0001374500000000, 0.0001468700000000, -0.0001341900000000 ] - [ 0.0000400500000000, -0.0004435700000000, -0.0000035200000000 ] - [ 0.0001374500000000, -0.0001468700000000, -0.0001341900000000 ] - [ 0.0000400500000000, 0.0004435700000000, -0.0000035200000000 ] - [ 0.0003780100000000, 0.0000000000000000, -0.0003717400000000 ] - [ -0.0433270300000000, 0.0000000000000000, 0.0042610700000000 ] - [ 0.0000477000000000, 0.0000000000000000, -0.0003596800000000 ] - [ -0.0007448200000000, 0.0000000000000000, -0.0004223200000000 ] - [ -0.0001093000000000, -0.0004775300000000, -0.0000403100000000 ] - [ 0.0003780100000000, -0.0004469200000000, 0.0000406700000000 ] - [ 0.0000289000000000, -0.0003626500000000, 0.0001516300000000 ] - [ 0.0003434100000000, -0.0004737100000000, 0.0000313900000000 ] - [ -0.0056717200000000, 0.0000000000000000, 0.0135561200000000 ] - [ 0.0004325900000000, 0.0000000000000000, 0.0000809500000000 ] - [ -0.0000773700000000, 0.0000000000000000, -0.0001614700000000 ] - [ 0.0002071500000000, 0.0000000000000000, 0.0000529100000000 ] - [ -0.0005974300000000, 0.0008211300000000, -0.0001611900000000 ] - [ -0.0000301100000000, 0.0003710200000000, 0.0000797000000000 ] - [ -0.0078193600000000, 0.0144352200000000, -0.0073234500000000 ] - [ 0.0001799300000000, 0.0004925600000000, 0.0000461700000000 ] - [ -0.0003103800000000, 0.0000373400000000, 0.0002213600000000 ] - [ 0.0000877600000000, -0.0000117700000000, 0.0000746700000000 ] - [ -0.0003103800000000, -0.0000373400000000, 0.0002213600000000 ] - [ 0.0000877600000000, 0.0000117700000000, 0.0000746700000000 ] - [ 0.0001171400000000, 0.0000509500000000, -0.0003317300000000 ] - [ 0.0004397200000000, -0.0000490600000000, -0.0003648200000000 ] - [ 0.0001171400000000, -0.0000509500000000, -0.0003317300000000 ] - [ 0.0004397200000000, 0.0000490600000000, -0.0003648200000000 ] - [ -0.0001663200000000, -0.0004791900000000, 0.0005807900000000 ] - [ 0.0005893900000000, 0.0000232700000000, 0.0003600700000000 ] - [ -0.0001663200000000, 0.0004791900000000, 0.0005807900000000 ] - [ 0.0005893900000000, -0.0000232700000000, 0.0003600700000000 ] - [ 0.0004530500000000, -0.0005788900000000, -0.0001746600000000 ] - [ 0.0003904400000000, -0.0001482400000000, 0.0002158100000000 ] - [ 0.0003091100000000, -0.0003480500000000, -0.0001151000000000 ] - [ 0.0002434100000000, -0.0006239700000000, 0.0000440900000000 ] - [ -0.0000036200000000, -0.0003951600000000, -0.0000335900000000 ] - [ -0.0000594000000000, -0.0006257500000000, -0.0006127400000000 ] - [ -0.0000838200000000, -0.0004714800000000, -0.0000332800000000 ] - [ -0.0002665200000000, -0.0003506000000000, -0.0001158300000000 ] - [ 0.0002702900000000, 0.0000000000000000, -0.0000065400000000 ] - [ -0.0000056800000000, 0.0000000000000000, -0.0001655400000000 ] - [ 0.0001539700000000, 0.0000000000000000, -0.0000228600000000 ] - [ 0.0000015700000000, 0.0000000000000000, -0.0000992700000000 ] - [ -0.0078193600000000, -0.0144352200000000, -0.0073234500000000 ] - [ 0.0001799300000000, -0.0004925600000000, 0.0000461700000000 ] - [ -0.0005974300000000, -0.0008211300000000, -0.0001611900000000 ] - [ -0.0000301100000000, -0.0003710200000000, 0.0000797000000000 ] - [ -0.0000363200000000, 0.0000000000000000, 0.0005756100000000 ] - [ 0.0000644200000000, 0.0000000000000000, 0.0002896300000000 ] - [ -0.0002082100000000, 0.0000000000000000, 0.0004172200000000 ] - [ -0.0001762200000000, 0.0000000000000000, 0.0003533700000000 ] - [ -0.0001093000000000, 0.0004775300000000, -0.0000403100000000 ] - [ 0.0003780100000000, 0.0004469200000000, 0.0000406700000000 ] - [ 0.0000289000000000, 0.0003626500000000, 0.0001516300000000 ] - [ 0.0003434100000000, 0.0004737100000000, 0.0000313900000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000571900000000, -0.0001083100000000, -0.0000518600000000 ] - [ 0.0000583400000000, -0.0004259500000000, -0.0000512100000000 ] - [ 0.0000571100000000, 0.0001180600000000, -0.0000517900000000 ] - [ 0.0000576100000000, 0.0002746500000000, -0.0000514100000000 ] - [ 0.0002050000000000, -0.0006219200000000, -0.0001139500000000 ] - [ 0.0002049200000000, -0.0000836300000000, -0.0001135900000000 ] - [ 0.0002053600000000, 0.0003474300000000, -0.0001130400000000 ] - [ 0.0002041200000000, 0.0000771600000000, -0.0001130100000000 ] - [ -0.0001297900000000, 0.0000024800000000, 0.0001295600000000 ] - [ -0.0003372200000000, -0.0000144900000000, 0.0001398300000000 ] - [ -0.0002808700000000, 0.0000012200000000, 0.0000969900000000 ] - [ -0.0000716500000000, -0.0000158600000000, 0.0000873100000000 ] - [ 0.0002020000000000, -0.0019134000000000, 0.0001127300000000 ] - [ 0.0002045800000000, 0.0000240500000000, 0.0001135600000000 ] - [ 0.0002034700000000, 0.0004774500000000, 0.0001136100000000 ] - [ 0.0002039600000000, 0.0000971100000000, 0.0001135500000000 ] - [ 0.0000567500000000, -0.0000564800000000, 0.0000527000000000 ] - [ 0.0000571400000000, -0.0000532000000000, 0.0000519300000000 ] - [ 0.0000550800000000, 0.0001927400000000, 0.0000516800000000 ] - [ 0.0000559900000000, 0.0000590000000000, 0.0000516600000000 ] - [ -0.0014491200000000, 0.0008615100000000, 0.0003162600000000 ] - [ 0.0001159900000000, -0.0000037300000000, 0.0001040100000000 ] - [ 0.0013323300000000, 0.0008557500000000, -0.0002083600000000 ] - [ -0.0002311500000000, -0.0000038900000000, -0.0000000800000000 ] - [ 0.0002095800000000, 0.0007218200000000, -0.0012846200000000 ] - [ -0.0002140900000000, -0.0000010900000000, -0.0001140400000000 ] - [ -0.0006145000000000, 0.0007175400000000, 0.0010568400000000 ] - [ -0.0001950100000000, -0.0000013000000000, -0.0001132600000000 ] - [ 0.0007354500000000, 0.0006560600000000, 0.0009188100000000 ] - [ -0.0000976600000000, -0.0000000700000000, -0.0000363300000000 ] - [ -0.0008513400000000, 0.0006541500000000, -0.0010238800000000 ] - [ -0.0000175000000000, -0.0000003600000000, -0.0000675000000000 ] - [ -0.0008536700000000, -0.0528644900000000, -0.0004600700000000 ] - [ -0.0002356600000000, -0.0000936600000000, 0.0001528900000000 ] - [ -0.0002345000000000, 0.0015453900000000, 0.0001529300000000 ] - [ -0.0002360000000000, 0.0000842300000000, 0.0001528200000000 ] - [ -0.0002345100000000, -0.0003016800000000, -0.0001529100000000 ] - [ -0.0002353600000000, -0.0003016700000000, -0.0001528800000000 ] - [ -0.0002398000000000, 0.0003065200000000, -0.0001490300000000 ] - [ -0.0002362200000000, 0.0003064600000000, -0.0001522700000000 ] - [ 0.0004373200000000, -0.0000756900000000, -0.0008092700000000 ] - [ -0.0003364400000000, -0.0000533200000000, -0.0001433000000000 ] - [ 0.0000342100000000, -0.0000795200000000, 0.0005007700000000 ] - [ 0.0008055700000000, -0.0000538700000000, -0.0001619400000000 ] - [ 0.0003139400000000, -0.0000741400000000, 0.0007067500000000 ] - [ 0.0002163700000000, -0.0000002200000000, 0.0001856500000000 ] - [ 0.0001603500000000, -0.0000807500000000, -0.0003979900000000 ] - [ 0.0002538800000000, -0.0000014400000000, 0.0001201700000000 ] - [ 0.0002034800000000, 0.0006998400000000, 0.0001245400000000 ] - [ 0.0003120900000000, 0.0005670600000000, -0.0000109000000000 ] - [ 0.0002824100000000, 0.0002378500000000, -0.0002011700000000 ] - [ 0.0000746100000000, 0.0003119800000000, -0.0001037200000000 ] - [ -0.0003129300000000, 0.0002338200000000, -0.0001292200000000 ] - [ -0.0000880100000000, 0.0002489300000000, -0.0001432300000000 ] - [ -0.0001105000000000, 0.0006457800000000, 0.0000730000000000 ] - [ -0.0003564300000000, 0.0006411800000000, 0.0000057100000000 ] - [ -0.0006495200000000, -0.0001905400000000, 0.0004417400000000 ] - [ 0.0001216900000000, 0.0000521900000000, -0.0000617700000000 ] - [ 0.0005080800000000, -0.0001887500000000, -0.0005631200000000 ] - [ -0.0002617500000000, 0.0000526100000000, -0.0000600100000000 ] - [ -0.0002578400000000, 0.0000810500000000, -0.0003721100000000 ] - [ -0.0001542200000000, 0.0006393500000000, -0.0003896700000000 ] - [ -0.0002579000000000, -0.0000891100000000, -0.0003716700000000 ] - [ -0.0002591600000000, -0.0003621900000000, -0.0003720700000000 ] - [ 0.0001959700000000, -0.0002108300000000, 0.0002197400000000 ] - [ 0.0002151600000000, -0.0004076600000000, 0.0000521200000000 ] - [ 0.0002578800000000, -0.0006489900000000, -0.0000878000000000 ] - [ 0.0002068000000000, -0.0004756500000000, 0.0000465400000000 ] - [ 0.0000347300000000, 0.0007166400000000, 0.0001339800000000 ] - [ 0.0000702900000000, 0.0000477900000000, 0.0000606100000000 ] - [ 0.0000685100000000, -0.0003959000000000, 0.0000638500000000 ] - [ 0.0000701300000000, -0.0000474000000000, 0.0000610700000000 ] - [ 0.0001344600000000, -0.0006782900000000, 0.0004658800000000 ] - [ -0.0002056300000000, 0.0003790100000000, 0.0000634300000000 ] - [ -0.0124708500000000, 0.0255731700000000, -0.0129269800000000 ] - [ -0.0002200600000000, 0.0005032100000000, 0.0000376800000000 ] - [ -0.0000325200000000, -0.0001261600000000, -0.0005934300000000 ] - [ -0.0000925400000000, -0.0000014700000000, 0.0000344900000000 ] - [ -0.0001095400000000, -0.0001240100000000, 0.0007119200000000 ] - [ -0.0000490200000000, -0.0000009700000000, 0.0000862800000000 ] - [ 0.0002113300000000, 0.0000169500000000, -0.0005468300000000 ] - [ 0.0002849200000000, -0.0000002400000000, -0.0003772900000000 ] - [ 0.0003043100000000, 0.0000216500000000, -0.0001991900000000 ] - [ 0.0002310200000000, 0.0000005700000000, -0.0003675100000000 ] - [ 0.0008878100000000, -0.0002363300000000, 0.0006275000000000 ] - [ 0.0000800800000000, 0.0000126500000000, 0.0004611900000000 ] - [ -0.0003677600000000, -0.0002326100000000, 0.0001190700000000 ] - [ 0.0004369700000000, 0.0000136800000000, 0.0002833600000000 ] - [ 0.0002172700000000, -0.0001810900000000, -0.0002223100000000 ] - [ 0.0001102100000000, -0.0003158800000000, -0.0000873900000000 ] - [ 0.0001425500000000, -0.0006497100000000, 0.0001078700000000 ] - [ 0.0003483100000000, -0.0005720100000000, 0.0000059700000000 ] - [ -0.0003118000000000, -0.0002372800000000, -0.0001714500000000 ] - [ -0.0000652800000000, -0.0002417300000000, -0.0001042300000000 ] - [ -0.0001065300000000, -0.0006472300000000, 0.0000290400000000 ] - [ -0.0003334700000000, -0.0006333100000000, 0.0000449000000000 ] - [ 0.0000705100000000, 0.0000870700000000, -0.0000602500000000 ] - [ 0.0000705600000000, 0.0000813400000000, -0.0000603400000000 ] - [ 0.0000723300000000, -0.0000896700000000, -0.0000633100000000 ] - [ 0.0000704100000000, -0.0000929400000000, -0.0000610700000000 ] - [ 0.0126096900000000, 0.0255259200000000, 0.0135832800000000 ] - [ -0.0002023600000000, -0.0003802500000000, 0.0000603500000000 ] - [ -0.0005584200000000, -0.0015605200000000, -0.0003694200000000 ] - [ -0.0002166100000000, -0.0005037100000000, 0.0000347400000000 ] - [ -0.0002588300000000, 0.0004809400000000, 0.0003707800000000 ] - [ -0.0002580200000000, 0.0000622200000000, 0.0003723400000000 ] - [ -0.0002556800000000, -0.0002421400000000, 0.0003691600000000 ] - [ -0.0002570500000000, -0.0000592500000000, 0.0003715900000000 ] - [ 0.0002240700000000, 0.0006702300000000, -0.0001213600000000 ] - [ 0.0002064700000000, 0.0004745800000000, 0.0000460600000000 ] - [ 0.0001590900000000, 0.0002395900000000, 0.0001831300000000 ] - [ 0.0002145000000000, 0.0004083600000000, 0.0000504600000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0001620400000000, 0.0000000000000000, -0.0000461900000000 ] - [ 0.0022636700000000, 0.0000000000000000, 0.0007160400000000 ] - [ 0.0000463500000000, 0.0000000000000000, -0.0000550900000000 ] - [ 0.0000282600000000, 0.0000000000000000, -0.0001100600000000 ] - [ -0.0000665000000000, 0.0000000000000000, 0.0009593400000000 ] - [ 0.0002221800000000, 0.0000000000000000, -0.0000614200000000 ] - [ 0.0001577400000000, 0.0000000000000000, 0.0000322300000000 ] - [ 0.0002300900000000, 0.0000000000000000, -0.0000835100000000 ] - [ -0.0002355800000000, -0.0000421600000000, 0.0002196200000000 ] - [ -0.0001232500000000, -0.0000975400000000, 0.0002561200000000 ] - [ -0.0002355800000000, 0.0000421600000000, 0.0002196200000000 ] - [ -0.0001232500000000, 0.0000975400000000, 0.0002561200000000 ] - [ 0.0000997500000000, 0.0000000000000000, -0.0015798600000000 ] - [ 0.0000508400000000, 0.0000000000000000, 0.0001524700000000 ] - [ 0.0003903700000000, 0.0000000000000000, -0.0000456100000000 ] - [ 0.0001447700000000, 0.0000000000000000, 0.0000673100000000 ] - [ -0.0007591500000000, 0.0000000000000000, 0.0016940800000000 ] - [ 0.0000879000000000, 0.0000000000000000, 0.0000767700000000 ] - [ 0.0000612400000000, 0.0000000000000000, 0.0000694600000000 ] - [ 0.0000623300000000, 0.0000000000000000, 0.0000801900000000 ] - [ -0.0007323700000000, 0.0003983100000000, -0.0000266500000000 ] - [ 0.0000169500000000, -0.0000136600000000, 0.0000233600000000 ] - [ -0.0007323700000000, -0.0003983100000000, -0.0000266500000000 ] - [ 0.0000169500000000, 0.0000136600000000, 0.0000233600000000 ] - [ -0.0003706400000000, -0.0010588400000000, -0.0011014200000000 ] - [ -0.0002109300000000, -0.0000103000000000, -0.0001469800000000 ] - [ -0.0003706400000000, 0.0010588400000000, -0.0011014200000000 ] - [ -0.0002109300000000, 0.0000103000000000, -0.0001469800000000 ] - [ 0.0002932600000000, 0.0002789500000000, 0.0005114300000000 ] - [ -0.0000863200000000, -0.0000042000000000, -0.0000453500000000 ] - [ 0.0002932600000000, -0.0002789500000000, 0.0005114300000000 ] - [ -0.0000863200000000, 0.0000042000000000, -0.0000453500000000 ] - [ 0.0018098700000000, 0.0000000000000000, -0.0455712700000000 ] - [ -0.0002727600000000, 0.0000000000000000, 0.0000863500000000 ] - [ -0.0007150000000000, 0.0000000000000000, -0.0005610000000000 ] - [ -0.0001936400000000, 0.0000000000000000, 0.0001054100000000 ] - [ 0.0001812400000000, 0.0000000000000000, 0.0001248500000000 ] - [ -0.0002705500000000, 0.0000000000000000, 0.0001247500000000 ] - [ -0.0001512600000000, 0.0000000000000000, -0.0000521400000000 ] - [ -0.0002850800000000, 0.0000000000000000, -0.0000520000000000 ] - [ 0.0001308800000000, -0.0006547700000000, -0.0009336100000000 ] - [ 0.0005138200000000, 0.0000092300000000, -0.0003078500000000 ] - [ 0.0001308800000000, 0.0006547700000000, -0.0009336100000000 ] - [ 0.0005138200000000, -0.0000092300000000, -0.0003078500000000 ] - [ 0.0001222200000000, -0.0005520300000000, 0.0007478100000000 ] - [ 0.0002465700000000, -0.0000327800000000, 0.0002049900000000 ] - [ 0.0001222200000000, 0.0005520300000000, 0.0007478100000000 ] - [ 0.0002465700000000, 0.0000327800000000, 0.0002049900000000 ] - [ 0.0008266700000000, 0.0010360500000000, 0.0003151700000000 ] - [ 0.0000781600000000, 0.0005007000000000, 0.0000472000000000 ] - [ 0.0002110000000000, 0.0003000600000000, 0.0000318700000000 ] - [ 0.0001460700000000, 0.0003874800000000, -0.0000467600000000 ] - [ -0.0002728400000000, 0.0004235100000000, -0.0000891100000000 ] - [ -0.0001514600000000, 0.0004131000000000, -0.0001205200000000 ] - [ -0.0003249700000000, 0.0004245900000000, -0.0001205300000000 ] - [ -0.0000657600000000, 0.0003777100000000, -0.0001398400000000 ] - [ -0.0004698300000000, -0.0000362700000000, 0.0004847900000000 ] - [ -0.0000452400000000, -0.0000091600000000, 0.0000836400000000 ] - [ -0.0004698300000000, 0.0000362700000000, 0.0004847900000000 ] - [ -0.0000452400000000, 0.0000091600000000, 0.0000836400000000 ] - [ -0.0002363100000000, 0.0000000000000000, -0.0003090300000000 ] - [ -0.0045493400000000, 0.0000000000000000, 0.0007897300000000 ] - [ -0.0003196400000000, 0.0000000000000000, -0.0003403400000000 ] - [ 0.0000096000000000, 0.0000000000000000, -0.0002367800000000 ] - [ 0.0001599700000000, -0.0009386700000000, -0.0006169200000000 ] - [ 0.0002335800000000, -0.0004695100000000, 0.0000165500000000 ] - [ 0.0002102600000000, -0.0003368300000000, -0.0000363600000000 ] - [ 0.0002090600000000, -0.0004304200000000, 0.0000350900000000 ] - [ -0.0107227500000000, 0.0000000000000000, 0.0303037200000000 ] - [ 0.0000908000000000, 0.0000000000000000, 0.0001141700000000 ] - [ 0.0000169700000000, 0.0000000000000000, 0.0004060000000000 ] - [ 0.0000601300000000, 0.0000000000000000, 0.0000972300000000 ] - [ -0.0000250700000000, 0.0000440500000000, 0.0003765700000000 ] - [ -0.0002137500000000, 0.0004452200000000, 0.0000670100000000 ] - [ 0.0063834200000000, -0.0127575200000000, 0.0073229700000000 ] - [ -0.0001842800000000, 0.0004367800000000, 0.0000712900000000 ] - [ -0.0001274900000000, 0.0000197200000000, -0.0004923800000000 ] - [ -0.0000923800000000, 0.0000060600000000, 0.0000106000000000 ] - [ -0.0001274900000000, -0.0000197200000000, -0.0004923800000000 ] - [ -0.0000923800000000, -0.0000060600000000, 0.0000106000000000 ] - [ 0.0003275800000000, 0.0001364100000000, -0.0005851200000000 ] - [ 0.0002452800000000, 0.0000101800000000, -0.0003899800000000 ] - [ 0.0003275800000000, -0.0001364100000000, -0.0005851200000000 ] - [ 0.0002452800000000, -0.0000101800000000, -0.0003899800000000 ] - [ -0.0000407900000000, 0.0002716900000000, 0.0005309400000000 ] - [ 0.0003811600000000, 0.0001113100000000, 0.0004953900000000 ] - [ -0.0000407900000000, -0.0002716900000000, 0.0005309400000000 ] - [ 0.0003811600000000, -0.0001113100000000, 0.0004953900000000 ] - [ 0.0008266700000000, -0.0010360500000000, 0.0003151700000000 ] - [ 0.0000781600000000, -0.0005007000000000, 0.0000472000000000 ] - [ 0.0002110000000000, -0.0003000600000000, 0.0000318700000000 ] - [ 0.0001460700000000, -0.0003874800000000, -0.0000467600000000 ] - [ -0.0003249700000000, -0.0004245900000000, -0.0001205300000000 ] - [ -0.0000657600000000, -0.0003777100000000, -0.0001398400000000 ] - [ -0.0002728400000000, -0.0004235100000000, -0.0000891100000000 ] - [ -0.0001514600000000, -0.0004131000000000, -0.0001205200000000 ] - [ 0.0001110000000000, 0.0000000000000000, -0.0003853900000000 ] - [ -0.0000436300000000, 0.0000000000000000, -0.0003414000000000 ] - [ 0.0000438700000000, 0.0000000000000000, -0.0001386700000000 ] - [ 0.0000575000000000, 0.0000000000000000, -0.0001348500000000 ] - [ 0.0063834200000000, 0.0127575200000000, 0.0073229700000000 ] - [ -0.0001842800000000, -0.0004367800000000, 0.0000712900000000 ] - [ -0.0000250700000000, -0.0000440500000000, 0.0003765700000000 ] - [ -0.0002137500000000, -0.0004452200000000, 0.0000670100000000 ] - [ -0.0006245700000000, 0.0000000000000000, -0.0001511200000000 ] - [ -0.0002395800000000, 0.0000000000000000, 0.0003224400000000 ] - [ -0.0003166500000000, 0.0000000000000000, 0.0002788400000000 ] - [ -0.0002239200000000, 0.0000000000000000, 0.0003483400000000 ] - [ 0.0001599700000000, 0.0009386700000000, -0.0006169200000000 ] - [ 0.0002335800000000, 0.0004695100000000, 0.0000165500000000 ] - [ 0.0002102600000000, 0.0003368300000000, -0.0000363600000000 ] - [ 0.0002090600000000, 0.0004304200000000, 0.0000350900000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0002771200000000, 0.0000000000000000, -0.0000574900000000 ] - [ -0.0021591200000000, 0.0000000000000000, -0.0008308400000000 ] - [ 0.0000685500000000, 0.0000000000000000, -0.0000486300000000 ] - [ 0.0000868500000000, 0.0000000000000000, 0.0000064100000000 ] - [ 0.0004741300000000, 0.0000000000000000, -0.0011782100000000 ] - [ 0.0001865600000000, 0.0000000000000000, -0.0001632500000000 ] - [ 0.0002513500000000, 0.0000000000000000, -0.0002570200000000 ] - [ 0.0001786900000000, 0.0000000000000000, -0.0001412200000000 ] - [ -0.0001737500000000, 0.0000422000000000, 0.0000075000000000 ] - [ -0.0002858800000000, 0.0000977700000000, -0.0000288400000000 ] - [ -0.0001737500000000, -0.0000422000000000, 0.0000075000000000 ] - [ -0.0002858800000000, -0.0000977700000000, -0.0000288400000000 ] - [ 0.0003028000000000, 0.0000000000000000, 0.0018092000000000 ] - [ 0.0003568600000000, 0.0000000000000000, 0.0000751900000000 ] - [ 0.0000166100000000, 0.0000000000000000, 0.0002724800000000 ] - [ 0.0002625600000000, 0.0000000000000000, 0.0001594700000000 ] - [ 0.0008722300000000, 0.0000000000000000, -0.0015862800000000 ] - [ 0.0000267400000000, 0.0000000000000000, 0.0000296600000000 ] - [ 0.0000537300000000, 0.0000000000000000, 0.0000369100000000 ] - [ 0.0000525100000000, 0.0000000000000000, 0.0000261900000000 ] - [ 0.0006179600000000, -0.0003988300000000, 0.0001322500000000 ] - [ -0.0001324700000000, 0.0000136200000000, 0.0000830700000000 ] - [ 0.0006179600000000, 0.0003988300000000, 0.0001322500000000 ] - [ -0.0001324700000000, -0.0000136200000000, 0.0000830700000000 ] - [ -0.0000363600000000, 0.0010609300000000, 0.0008775800000000 ] - [ -0.0001969400000000, 0.0000103600000000, -0.0000769000000000 ] - [ -0.0000363600000000, -0.0010609300000000, 0.0008775800000000 ] - [ -0.0001969400000000, -0.0000103600000000, -0.0000769000000000 ] - [ -0.0004100300000000, -0.0002796000000000, -0.0006168600000000 ] - [ -0.0000292700000000, 0.0000042600000000, -0.0000584300000000 ] - [ -0.0004100300000000, 0.0002796000000000, -0.0006168600000000 ] - [ -0.0000292700000000, -0.0000042600000000, -0.0000584300000000 ] - [ -0.0032473700000000, 0.0000000000000000, 0.0471449500000000 ] - [ -0.0002106900000000, 0.0000000000000000, 0.0002148700000000 ] - [ 0.0002328000000000, 0.0000000000000000, 0.0008631800000000 ] - [ -0.0002897700000000, 0.0000000000000000, 0.0001956600000000 ] - [ -0.0006624200000000, 0.0000000000000000, -0.0004233500000000 ] - [ -0.0002127500000000, 0.0000000000000000, -0.0004234500000000 ] - [ -0.0003318100000000, 0.0000000000000000, -0.0002463700000000 ] - [ -0.0001976700000000, 0.0000000000000000, -0.0002462700000000 ] - [ 0.0003523600000000, 0.0006552200000000, 0.0006358600000000 ] - [ -0.0000317700000000, -0.0000090400000000, 0.0000101900000000 ] - [ 0.0003523600000000, -0.0006552200000000, 0.0006358600000000 ] - [ -0.0000317700000000, 0.0000090400000000, 0.0000101900000000 ] - [ 0.0003603900000000, 0.0005522700000000, -0.0004473300000000 ] - [ 0.0002356300000000, 0.0000328000000000, 0.0000959900000000 ] - [ 0.0003603900000000, -0.0005522700000000, -0.0004473300000000 ] - [ 0.0002356300000000, -0.0000328000000000, 0.0000959900000000 ] - [ -0.0004112000000000, -0.0001538500000000, -0.0004154200000000 ] - [ 0.0003410800000000, 0.0003821400000000, -0.0001482300000000 ] - [ 0.0002071700000000, 0.0005834200000000, -0.0001327000000000 ] - [ 0.0002725300000000, 0.0004960600000000, -0.0000540500000000 ] - [ -0.0001457100000000, 0.0004598200000000, -0.0000116900000000 ] - [ -0.0002673300000000, 0.0004702600000000, 0.0000198000000000 ] - [ -0.0000939200000000, 0.0004589400000000, 0.0000199400000000 ] - [ -0.0003521400000000, 0.0005060400000000, 0.0000391000000000 ] - [ 0.0003235400000000, 0.0000356100000000, -0.0005984800000000 ] - [ -0.0000995600000000, 0.0000093600000000, -0.0001973400000000 ] - [ 0.0003235400000000, -0.0000356100000000, -0.0005984800000000 ] - [ -0.0000995600000000, -0.0000093600000000, -0.0001973400000000 ] - [ -0.0002768600000000, 0.0000000000000000, -0.0004278900000000 ] - [ 0.0042288000000000, 0.0000000000000000, -0.0015599900000000 ] - [ -0.0001936300000000, 0.0000000000000000, -0.0003965700000000 ] - [ -0.0005236700000000, 0.0000000000000000, -0.0005003700000000 ] - [ 0.0002578200000000, 0.0000560700000000, 0.0007211500000000 ] - [ 0.0001848600000000, -0.0004138800000000, 0.0000869200000000 ] - [ 0.0002079500000000, -0.0005464000000000, 0.0001401000000000 ] - [ 0.0002093800000000, -0.0004530300000000, 0.0000684100000000 ] - [ 0.0114956300000000, 0.0000000000000000, -0.0315476100000000 ] - [ 0.0000538500000000, 0.0000000000000000, 0.0000016100000000 ] - [ 0.0001277700000000, 0.0000000000000000, -0.0002910500000000 ] - [ 0.0000845800000000, 0.0000000000000000, 0.0000187800000000 ] - [ -0.0003940000000000, 0.0008382900000000, -0.0002740500000000 ] - [ -0.0002049800000000, 0.0004381600000000, 0.0000365100000000 ] - [ -0.0067129200000000, 0.0134566200000000, -0.0072315400000000 ] - [ -0.0002345400000000, 0.0004465000000000, 0.0000322600000000 ] - [ -0.0000175900000000, -0.0000205400000000, 0.0006084100000000 ] - [ -0.0000526000000000, -0.0000061000000000, 0.0001052700000000 ] - [ -0.0000175900000000, 0.0000205400000000, 0.0006084100000000 ] - [ -0.0000526000000000, 0.0000061000000000, 0.0001052700000000 ] - [ 0.0001852800000000, -0.0001364500000000, -0.0001522300000000 ] - [ 0.0002678600000000, -0.0000102300000000, -0.0003474500000000 ] - [ 0.0001852800000000, 0.0001364500000000, -0.0001522300000000 ] - [ 0.0002678600000000, 0.0000102300000000, -0.0003474500000000 ] - [ 0.0005552700000000, -0.0002733000000000, 0.0002082600000000 ] - [ 0.0001320000000000, -0.0001113600000000, 0.0002440300000000 ] - [ 0.0005552700000000, 0.0002733000000000, 0.0002082600000000 ] - [ 0.0001320000000000, 0.0001113600000000, 0.0002440300000000 ] - [ -0.0004112000000000, 0.0001538500000000, -0.0004154200000000 ] - [ 0.0003410800000000, -0.0003821400000000, -0.0001482300000000 ] - [ 0.0002071700000000, -0.0005834200000000, -0.0001327000000000 ] - [ 0.0002725300000000, -0.0004960600000000, -0.0000540500000000 ] - [ -0.0000939200000000, -0.0004589400000000, 0.0000199400000000 ] - [ -0.0003521400000000, -0.0005060400000000, 0.0000391000000000 ] - [ -0.0001457100000000, -0.0004598200000000, -0.0000116900000000 ] - [ -0.0002673300000000, -0.0004702600000000, 0.0000198000000000 ] - [ 0.0000338100000000, 0.0000000000000000, 0.0002721000000000 ] - [ 0.0001888900000000, 0.0000000000000000, 0.0002287800000000 ] - [ 0.0001009400000000, 0.0000000000000000, 0.0000258100000000 ] - [ 0.0000872000000000, 0.0000000000000000, 0.0000218600000000 ] - [ -0.0067129200000000, -0.0134566200000000, -0.0072315400000000 ] - [ -0.0002345400000000, -0.0004465000000000, 0.0000322600000000 ] - [ -0.0003940000000000, -0.0008382900000000, -0.0002740500000000 ] - [ -0.0002049800000000, -0.0004381600000000, 0.0000365100000000 ] - [ 0.0001082900000000, 0.0000000000000000, 0.0008899200000000 ] - [ -0.0002735500000000, 0.0000000000000000, 0.0004179100000000 ] - [ -0.0001966600000000, 0.0000000000000000, 0.0004614600000000 ] - [ -0.0002901400000000, 0.0000000000000000, 0.0003913500000000 ] - [ 0.0002578200000000, -0.0000560700000000, 0.0007211500000000 ] - [ 0.0001848600000000, 0.0004138800000000, 0.0000869200000000 ] - [ 0.0002079500000000, 0.0005464000000000, 0.0001401000000000 ] - [ 0.0002093800000000, 0.0004530300000000, 0.0000684100000000 ]- atom: 49 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0033300500000000, -0.0015498100000000, -0.0000333700000000 ] - [ -0.0002114200000000, -0.0000158200000000, -0.0001097700000000 ] - [ 0.0001769100000000, -0.0002881500000000, 0.0000382800000000 ] - [ -0.0000323300000000, 0.0000273500000000, -0.0000531800000000 ] - [ 0.0001192100000000, -0.0000279800000000, -0.0001424400000000 ] - [ 0.0002368500000000, 0.0000408100000000, -0.0000899900000000 ] - [ 0.0001583100000000, 0.0000233800000000, -0.0001256900000000 ] - [ 0.0002254900000000, -0.0000431500000000, -0.0000915200000000 ] - [ -0.0000002400000000, -0.0001024400000000, 0.0004373500000000 ] - [ -0.0003541800000000, 0.0000303200000000, 0.0000826900000000 ] - [ -0.0000849000000000, 0.0000070500000000, 0.0001026600000000 ] - [ -0.0002995100000000, -0.0000256600000000, 0.0000948800000000 ] - [ 0.0007790400000000, 0.0001090100000000, 0.0000509000000000 ] - [ 0.0000010600000000, 0.0000162000000000, 0.0000916700000000 ] - [ 0.0003667300000000, -0.0000917800000000, 0.0000772600000000 ] - [ 0.0000743100000000, -0.0000172300000000, 0.0001080700000000 ] - [ 0.0007773100000000, 0.0005417700000000, 0.0008191600000000 ] - [ -0.0000957400000000, 0.0000297600000000, 0.0000846500000000 ] - [ 0.0001804500000000, 0.0000285900000000, 0.0000965100000000 ] - [ -0.0000452900000000, -0.0000290800000000, 0.0000669000000000 ] - [ -0.0002008000000000, 0.0000485600000000, 0.0001002800000000 ] - [ -0.0000302000000000, -0.0000223100000000, -0.0003716700000000 ] - [ -0.0001461800000000, -0.0000459500000000, 0.0000714700000000 ] - [ 0.0000108100000000, 0.0000349100000000, 0.0000361100000000 ] - [ 0.0012353200000000, -0.0006495300000000, -0.0003835700000000 ] - [ -0.0007086100000000, 0.0000128900000000, -0.0001334600000000 ] - [ -0.0001437500000000, -0.0001663000000000, -0.0001042100000000 ] - [ -0.0002676100000000, 0.0000247900000000, -0.0001004200000000 ] - [ 0.0001454900000000, 0.0000523900000000, -0.0001823700000000 ] - [ -0.0001862800000000, 0.0000001800000000, -0.0000657500000000 ] - [ 0.0000347200000000, -0.0000384700000000, -0.0000314300000000 ] - [ -0.0001487900000000, 0.0000017500000000, -0.0000636200000000 ] - [ -0.0005117300000000, -0.0000080700000000, 0.0007803000000000 ] - [ -0.0004465000000000, 0.0000996100000000, 0.0000314600000000 ] - [ -0.0003662400000000, 0.0000684600000000, 0.0001661400000000 ] - [ -0.0003008300000000, -0.0001374600000000, 0.0001003000000000 ] - [ 0.0000503200000000, 0.0000149200000000, -0.0001151000000000 ] - [ -0.0004359000000000, -0.0000034500000000, -0.0001878200000000 ] - [ -0.0000863800000000, -0.0000480100000000, -0.0001649200000000 ] - [ -0.0004006800000000, 0.0000050400000000, -0.0001642600000000 ] - [ 0.0078556400000000, 0.0126575900000000, 0.0064465100000000 ] - [ -0.0001216100000000, 0.0000094100000000, -0.0001388800000000 ] - [ 0.0006566400000000, -0.0003441600000000, 0.0000206200000000 ] - [ 0.0000884400000000, -0.0000044500000000, -0.0001673700000000 ] - [ 0.0001176000000000, 0.0001438700000000, 0.0000208300000000 ] - [ 0.0000615900000000, -0.0001020400000000, 0.0002790700000000 ] - [ 0.0003241000000000, -0.0001232200000000, 0.0001061800000000 ] - [ 0.0001424600000000, 0.0001018200000000, 0.0002266500000000 ] - [ -0.0160323500000000, -0.0139847900000000, -0.0085569800000000 ] - [ 0.0004092800000000, 0.0004448100000000, -0.0000408500000000 ] - [ 0.0002015000000000, 0.0007099500000000, -0.0000098700000000 ] - [ 0.0002962500000000, 0.0004606900000000, -0.0000400500000000 ] - [ -0.0003051000000000, 0.0004942600000000, -0.0000003600000000 ] - [ -0.0001328100000000, 0.0004127000000000, -0.0000617900000000 ] - [ -0.0003048700000000, 0.0004061100000000, -0.0000686900000000 ] - [ -0.0001326800000000, 0.0004317000000000, -0.0000644100000000 ] - [ -0.0009812800000000, 0.0004789400000000, 0.0008454700000000 ] - [ 0.0000860800000000, -0.0000057500000000, -0.0000853700000000 ] - [ -0.0001667300000000, 0.0000762200000000, -0.0001147500000000 ] - [ 0.0000118000000000, 0.0000051400000000, -0.0000727600000000 ] - [ -0.0001801300000000, -0.0001333600000000, -0.0002000800000000 ] - [ 0.0000378500000000, 0.0000015600000000, -0.0004704300000000 ] - [ -0.0002658600000000, 0.0001003500000000, -0.0003330900000000 ] - [ -0.0001687400000000, -0.0000114500000000, -0.0003830800000000 ] - [ 0.0002856500000000, -0.0003137700000000, 0.0001187600000000 ] - [ 0.0002858400000000, -0.0005665600000000, -0.0000601300000000 ] - [ 0.0002732700000000, -0.0005218600000000, 0.0000710200000000 ] - [ 0.0002728100000000, -0.0003771700000000, -0.0000627900000000 ] - [ 0.0013705500000000, 0.0008405400000000, -0.0005462800000000 ] - [ 0.0003175800000000, -0.0000573200000000, 0.0001425400000000 ] - [ 0.0000384300000000, -0.0001037500000000, 0.0000676600000000 ] - [ 0.0001485400000000, 0.0001100200000000, 0.0000574900000000 ] - [ -0.0002471200000000, 0.0003286800000000, -0.0000955200000000 ] - [ -0.0001216100000000, 0.0005009900000000, 0.0001202800000000 ] - [ -0.0002465700000000, 0.0005687800000000, -0.0000935000000000 ] - [ -0.0001217000000000, 0.0003409200000000, 0.0001093900000000 ] - [ -0.0000200200000000, -0.0000328600000000, 0.0001259800000000 ] - [ -0.0000548800000000, 0.0000150200000000, 0.0000069300000000 ] - [ -0.0000542000000000, 0.0000300800000000, 0.0000837300000000 ] - [ -0.0000763600000000, -0.0000184500000000, 0.0000084600000000 ] - [ 0.0002272700000000, -0.0002700000000000, 0.0000499100000000 ] - [ 0.0004089100000000, 0.0000130600000000, -0.0003986700000000 ] - [ 0.0001660300000000, 0.0000682000000000, -0.0003529800000000 ] - [ 0.0003423100000000, -0.0000125200000000, -0.0003879100000000 ] - [ 0.0006351600000000, -0.0000295100000000, 0.0003616500000000 ] - [ 0.0038110600000000, 0.0019144200000000, 0.0012774500000000 ] - [ 0.0003921100000000, 0.0000379800000000, 0.0003752800000000 ] - [ 0.0000201400000000, -0.0000388300000000, 0.0003814000000000 ] - [ -0.0006554300000000, 0.0000799600000000, -0.0003749300000000 ] - [ 0.0003215900000000, -0.0004465800000000, -0.0000422700000000 ] - [ -0.0006692700000000, 0.0001173000000000, 0.0000382400000000 ] - [ 0.0003695800000000, -0.0004572600000000, -0.0000372200000000 ] - [ -0.0003288800000000, -0.0004978800000000, 0.0000018300000000 ] - [ -0.0001173900000000, -0.0004262800000000, -0.0000652300000000 ] - [ -0.0002787000000000, -0.0004127500000000, -0.0000484600000000 ] - [ -0.0001464700000000, -0.0004175700000000, -0.0000610000000000 ] - [ -0.0001630800000000, -0.0001500500000000, -0.0003201000000000 ] - [ 0.0001793100000000, 0.0000060300000000, -0.0000147500000000 ] - [ -0.0000163300000000, 0.0000271800000000, -0.0000881000000000 ] - [ 0.0001418600000000, -0.0000039900000000, -0.0000385600000000 ] - [ -0.0001793800000000, -0.0004639400000000, -0.0001805800000000 ] - [ -0.0000974400000000, -0.0004549800000000, 0.0001372100000000 ] - [ -0.0002207100000000, -0.0004247800000000, 0.0000454300000000 ] - [ -0.0001664700000000, -0.0003834800000000, 0.0000806600000000 ] - [ -0.0004551900000000, 0.0000003900000000, 0.0004671000000000 ] - [ -0.0000992000000000, -0.0000096800000000, 0.0003790200000000 ] - [ -0.0003661400000000, -0.0000132300000000, 0.0003843400000000 ] - [ -0.0001284900000000, 0.0000097900000000, 0.0003805000000000 ] - [ 0.0003455000000000, 0.0003691000000000, 0.0001751200000000 ] - [ 0.0003453600000000, 0.0004884200000000, -0.0001260600000000 ] - [ 0.0002186400000000, 0.0004639600000000, 0.0000566600000000 ] - [ 0.0002182200000000, 0.0004412300000000, 0.0000319900000000 ]- atom: 49 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0030891500000000, 0.0014685300000000, -0.0000779400000000 ] - [ 0.0003355000000000, 0.0000156300000000, 0.0000061900000000 ] - [ -0.0000507700000000, 0.0002887100000000, -0.0001424000000000 ] - [ 0.0001554500000000, -0.0000277200000000, -0.0000509700000000 ] - [ 0.0002782700000000, 0.0000280200000000, -0.0000743100000000 ] - [ 0.0001616600000000, -0.0000409000000000, -0.0001268600000000 ] - [ 0.0002388500000000, -0.0000233100000000, -0.0000913200000000 ] - [ 0.0001727700000000, 0.0000431000000000, -0.0001252800000000 ] - [ -0.0003962600000000, 0.0001021600000000, -0.0002207000000000 ] - [ -0.0000431300000000, -0.0000305700000000, 0.0001344700000000 ] - [ -0.0003125100000000, -0.0000069200000000, 0.0001143400000000 ] - [ -0.0000980400000000, 0.0000259100000000, 0.0001221000000000 ] - [ -0.0003836300000000, -0.0001090200000000, 0.0001614800000000 ] - [ 0.0003951100000000, -0.0000161500000000, 0.0001245600000000 ] - [ 0.0000277800000000, 0.0000940300000000, 0.0001404500000000 ] - [ 0.0003218900000000, 0.0000174300000000, 0.0001083800000000 ] - [ -0.0006651500000000, -0.0005604400000000, -0.0007373600000000 ] - [ 0.0002191800000000, -0.0000297100000000, 0.0000195700000000 ] - [ -0.0000592000000000, -0.0000277500000000, 0.0000060600000000 ] - [ 0.0001689700000000, 0.0000292800000000, 0.0000373300000000 ] - [ 0.0000773300000000, -0.0000488900000000, 0.0000032200000000 ] - [ -0.0000900600000000, 0.0000222700000000, 0.0004757700000000 ] - [ 0.0000226000000000, 0.0000464600000000, 0.0000324100000000 ] - [ -0.0001338300000000, -0.0000346500000000, 0.0000677900000000 ] - [ -0.0016940900000000, 0.0006986900000000, 0.0001932300000000 ] - [ 0.0003120200000000, -0.0000131800000000, -0.0000833500000000 ] - [ -0.0002539000000000, 0.0001669600000000, -0.0001121200000000 ] - [ -0.0001283400000000, -0.0000245700000000, -0.0001160800000000 ] - [ -0.0002707300000000, -0.0000528400000000, 0.0000803100000000 ] - [ 0.0000631900000000, -0.0000004300000000, -0.0000384300000000 ] - [ -0.0001587500000000, 0.0000388000000000, -0.0000724600000000 ] - [ 0.0000255600000000, -0.0000016700000000, -0.0000404800000000 ] - [ -0.0000244400000000, 0.0000060200000000, -0.0004567600000000 ] - [ -0.0000855600000000, -0.0001016800000000, 0.0002941500000000 ] - [ -0.0001676700000000, -0.0000707100000000, 0.0001627300000000 ] - [ -0.0002325000000000, 0.0001357200000000, 0.0002274200000000 ] - [ -0.0005870100000000, -0.0000133000000000, -0.0002130300000000 ] - [ -0.0000980800000000, 0.0000053900000000, -0.0001396700000000 ] - [ -0.0004478200000000, 0.0000504400000000, -0.0001625200000000 ] - [ -0.0001327800000000, -0.0000027200000000, -0.0001640900000000 ] - [ -0.0073404000000000, -0.0124182100000000, -0.0066500700000000 ] - [ 0.0006575900000000, -0.0000091600000000, -0.0001892600000000 ] - [ -0.0001196800000000, 0.0003480100000000, -0.0003481600000000 ] - [ 0.0004461200000000, 0.0000063300000000, -0.0001593300000000 ] - [ 0.0004152900000000, -0.0001467600000000, 0.0003072600000000 ] - [ 0.0004727400000000, 0.0000992500000000, 0.0000492000000000 ] - [ 0.0002090000000000, 0.0001220400000000, 0.0002222300000000 ] - [ 0.0003923700000000, -0.0001040400000000, 0.0001006200000000 ] - [ 0.0164150700000000, 0.0146755200000000, 0.0083366100000000 ] - [ 0.0000078700000000, 0.0004190100000000, -0.0000647000000000 ] - [ 0.0002153000000000, 0.0001483400000000, -0.0000967800000000 ] - [ 0.0001212300000000, 0.0004026800000000, -0.0000658100000000 ] - [ -0.0001128700000000, 0.0003690200000000, -0.0001063600000000 ] - [ -0.0002849500000000, 0.0004513700000000, -0.0000437700000000 ] - [ -0.0001125900000000, 0.0004580500000000, -0.0000367600000000 ] - [ -0.0002848600000000, 0.0004318300000000, -0.0000412300000000 ] - [ 0.0008396200000000, -0.0004873300000000, -0.0009709600000000 ] - [ -0.0002275700000000, 0.0000061700000000, -0.0000203200000000 ] - [ 0.0000255700000000, -0.0000763900000000, 0.0000088500000000 ] - [ -0.0001528300000000, -0.0000051800000000, -0.0000340600000000 ] - [ -0.0002966300000000, 0.0001336400000000, -0.0005573600000000 ] - [ -0.0005131000000000, -0.0000015700000000, -0.0002868000000000 ] - [ -0.0002103400000000, -0.0001008000000000, -0.0004250600000000 ] - [ -0.0003064800000000, 0.0000115200000000, -0.0003749000000000 ] - [ 0.0001313800000000, -0.0005509700000000, -0.0000133600000000 ] - [ 0.0001314500000000, -0.0002976600000000, 0.0001654300000000 ] - [ 0.0001444800000000, -0.0003414600000000, 0.0000345400000000 ] - [ 0.0001440100000000, -0.0004859400000000, 0.0001684800000000 ] - [ -0.0012551800000000, -0.0008578000000000, 0.0006606900000000 ] - [ -0.0001765800000000, 0.0000576800000000, -0.0000348300000000 ] - [ 0.0001034900000000, 0.0001047000000000, 0.0000377400000000 ] - [ -0.0000081900000000, -0.0001099100000000, 0.0000489000000000 ] - [ -0.0001692500000000, 0.0005360100000000, 0.0002016600000000 ] - [ -0.0002958100000000, 0.0003628200000000, -0.0000149400000000 ] - [ -0.0001688100000000, 0.0002941100000000, 0.0001996200000000 ] - [ -0.0002960800000000, 0.0005228500000000, -0.0000041500000000 ] - [ -0.0001205300000000, 0.0000330200000000, -0.0000196300000000 ] - [ -0.0000870800000000, -0.0000150600000000, 0.0000986000000000 ] - [ -0.0000868900000000, -0.0000303700000000, 0.0000217300000000 ] - [ -0.0000654000000000, 0.0000182800000000, 0.0000974300000000 ] - [ 0.0002498600000000, 0.0002715900000000, -0.0008110700000000 ] - [ 0.0000652400000000, -0.0000128600000000, -0.0003601300000000 ] - [ 0.0003089300000000, -0.0000689100000000, -0.0004062500000000 ] - [ 0.0001314500000000, 0.0000123300000000, -0.0003713000000000 ] - [ -0.0001622100000000, 0.0000299100000000, 0.0003967300000000 ] - [ -0.0032989500000000, -0.0018975800000000, -0.0005133100000000 ] - [ 0.0000822500000000, -0.0000382500000000, 0.0003829600000000 ] - [ 0.0004543400000000, 0.0000379100000000, 0.0003770700000000 ] - [ 0.0010759600000000, -0.0009284600000000, 0.0002711600000000 ] - [ 0.0000951400000000, -0.0004170100000000, -0.0000629100000000 ] - [ 0.0010892000000000, -0.0009997500000000, -0.0001387400000000 ] - [ 0.0000469000000000, -0.0004055500000000, -0.0000680000000000 ] - [ -0.0000884900000000, -0.0003654100000000, -0.0001071700000000 ] - [ -0.0002999300000000, -0.0004371700000000, -0.0000397500000000 ] - [ -0.0001385400000000, -0.0004513000000000, -0.0000563100000000 ] - [ -0.0002709100000000, -0.0004464900000000, -0.0000435600000000 ] - [ 0.0003041600000000, 0.0001505600000000, 0.0002155100000000 ] - [ -0.0000384400000000, -0.0000063700000000, -0.0000912800000000 ] - [ 0.0001569700000000, -0.0000274800000000, -0.0000177500000000 ] - [ -0.0000008600000000, 0.0000040400000000, -0.0000673300000000 ] - [ -0.0002369600000000, -0.0003998600000000, 0.0002870500000000 ] - [ -0.0003209100000000, -0.0004088300000000, -0.0000310800000000 ] - [ -0.0001966400000000, -0.0004396300000000, 0.0000599300000000 ] - [ -0.0002517500000000, -0.0004810000000000, 0.0000249400000000 ] - [ -0.0000180000000000, -0.0000001900000000, 0.0002905800000000 ] - [ -0.0003756500000000, 0.0000097700000000, 0.0003799300000000 ] - [ -0.0001084200000000, 0.0000131200000000, 0.0003743300000000 ] - [ -0.0003466900000000, -0.0000099600000000, 0.0003782600000000 ] - [ 0.0000713600000000, 0.0004949900000000, -0.0000705600000000 ] - [ 0.0000710900000000, 0.0003755500000000, 0.0002306800000000 ] - [ 0.0001988500000000, 0.0003996900000000, 0.0000478500000000 ] - [ 0.0001984200000000, 0.0004225000000000, 0.0000727300000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0008657500000000, 0.0011139200000000, 0.0000216000000000 ] - [ -0.0000975300000000, 0.0000531000000000, -0.0000923000000000 ] - [ -0.0002819700000000, -0.0004288700000000, 0.0000392800000000 ] - [ 0.0001089000000000, -0.0000415100000000, -0.0000181200000000 ] - [ 0.0001263800000000, 0.0000431800000000, -0.0001339300000000 ] - [ 0.0003107500000000, 0.0000750000000000, -0.0001528700000000 ] - [ 0.0002303200000000, -0.0000441600000000, -0.0001240400000000 ] - [ 0.0001395700000000, -0.0000707300000000, -0.0001113300000000 ] - [ -0.0002456400000000, 0.0002314800000000, 0.0002972200000000 ] - [ -0.0002093500000000, 0.0000495900000000, 0.0001078700000000 ] - [ -0.0001444000000000, -0.0002151900000000, 0.0000479900000000 ] - [ -0.0002340200000000, -0.0000487800000000, 0.0000961600000000 ] - [ 0.0002598900000000, 0.0008363000000000, -0.0004531100000000 ] - [ 0.0001825500000000, 0.0000364500000000, 0.0001131100000000 ] - [ 0.0003168700000000, -0.0004913400000000, -0.0001842300000000 ] - [ 0.0001671300000000, -0.0000365100000000, 0.0001040700000000 ] - [ 0.0004716000000000, 0.0005474400000000, 0.0006935800000000 ] - [ 0.0000865300000000, 0.0000398200000000, 0.0000426400000000 ] - [ 0.0002960700000000, -0.0002632600000000, 0.0003253900000000 ] - [ 0.0000236100000000, -0.0000399200000000, 0.0000754000000000 ] - [ -0.0000269200000000, 0.0000819100000000, 0.0000298600000000 ] - [ -0.0003352100000000, 0.0001587500000000, -0.0002919900000000 ] - [ -0.0000999900000000, -0.0000802200000000, 0.0000573600000000 ] - [ 0.0000013600000000, -0.0001310500000000, 0.0000902500000000 ] - [ -0.0011027100000000, 0.0016146500000000, 0.0005005700000000 ] - [ -0.0005023900000000, 0.0000974100000000, -0.0001186900000000 ] - [ -0.0003533200000000, -0.0003205500000000, -0.0000420300000000 ] - [ -0.0001525300000000, -0.0000739300000000, -0.0000946700000000 ] - [ 0.0000738600000000, 0.0001263400000000, -0.0003252700000000 ] - [ -0.0000928500000000, 0.0000358400000000, -0.0000685700000000 ] - [ -0.0000755500000000, -0.0001300600000000, -0.0000368700000000 ] - [ -0.0000621600000000, -0.0000357200000000, -0.0000597100000000 ] - [ -0.0004067700000000, 0.0002577000000000, 0.0007576400000000 ] - [ 0.0000257200000000, 0.0001243800000000, 0.0002220800000000 ] - [ -0.0001742900000000, -0.0002066500000000, 0.0000222600000000 ] - [ -0.0004507200000000, -0.0001306700000000, 0.0001095200000000 ] - [ -0.0003046900000000, 0.0002293100000000, -0.0006605500000000 ] - [ -0.0002736800000000, 0.0000340500000000, -0.0001915700000000 ] - [ -0.0001885500000000, -0.0002030600000000, -0.0000582200000000 ] - [ -0.0003000300000000, -0.0000322900000000, -0.0001529200000000 ] - [ 0.0146554300000000, 0.0259714500000000, 0.0132382400000000 ] - [ 0.0003194500000000, 0.0000614200000000, -0.0001586300000000 ] - [ 0.0006445100000000, -0.0011177400000000, 0.0002297500000000 ] - [ 0.0001978500000000, -0.0000612300000000, -0.0001663600000000 ] - [ 0.0004505000000000, 0.0001987100000000, 0.0000986400000000 ] - [ 0.0002216500000000, 0.0002035500000000, 0.0001463000000000 ] - [ 0.0001773300000000, -0.0001935400000000, 0.0001354200000000 ] - [ 0.0002977500000000, -0.0002081900000000, 0.0001451000000000 ] - [ -0.0144061000000000, -0.0420314200000000, -0.0180524600000000 ] - [ 0.0002205700000000, 0.0003384200000000, -0.0000814500000000 ] - [ 0.0004879700000000, 0.0015940100000000, 0.0002391700000000 ] - [ 0.0002366000000000, 0.0004959200000000, -0.0000396500000000 ] - [ -0.0001826600000000, 0.0005637700000000, 0.0000792800000000 ] - [ -0.0002082700000000, 0.0004342700000000, -0.0000434100000000 ] - [ -0.0002707500000000, 0.0005642800000000, 0.0000725400000000 ] - [ -0.0001889500000000, 0.0004342800000000, -0.0000554100000000 ] - [ -0.0002304000000000, 0.0011369200000000, 0.0034721300000000 ] - [ -0.0000514100000000, -0.0000316900000000, -0.0000357800000000 ] - [ -0.0000631300000000, 0.0002341600000000, -0.0002085300000000 ] - [ -0.0000547500000000, 0.0000319800000000, -0.0000595600000000 ] - [ -0.0005527700000000, -0.0000967400000000, -0.0005006400000000 ] - [ -0.0000638400000000, -0.0000497500000000, -0.0004687100000000 ] - [ -0.0000810300000000, 0.0001350400000000, -0.0003224000000000 ] - [ -0.0003305600000000, 0.0000422900000000, -0.0003602500000000 ] - [ 0.0003421500000000, -0.0003033100000000, 0.0001019700000000 ] - [ 0.0000893500000000, -0.0003028400000000, 0.0001427600000000 ] - [ 0.0001538500000000, -0.0004794900000000, 0.0000141300000000 ] - [ 0.0002982400000000, -0.0004792400000000, -0.0000490400000000 ] - [ 0.0010556900000000, 0.0002675600000000, -0.0005259700000000 ] - [ -0.0001251700000000, -0.0000946700000000, -0.0000206000000000 ] - [ -0.0000954100000000, 0.0001494300000000, 0.0001593100000000 ] - [ 0.0001615700000000, 0.0000962300000000, 0.0000603500000000 ] - [ -0.0003449500000000, 0.0005199900000000, 0.0001101300000000 ] - [ -0.0001167500000000, 0.0004644700000000, 0.0001096800000000 ] - [ -0.0001040100000000, 0.0005204600000000, -0.0000549500000000 ] - [ -0.0002770800000000, 0.0004651000000000, 0.0000232500000000 ] - [ -0.0001261500000000, -0.0000585700000000, 0.0000679800000000 ] - [ -0.0000360400000000, -0.0000615400000000, 0.0000913100000000 ] - [ -0.0000381100000000, 0.0000579100000000, 0.0000818900000000 ] - [ -0.0000846800000000, 0.0000629600000000, 0.0000738200000000 ] - [ -0.0000057500000000, -0.0000497300000000, -0.0005862900000000 ] - [ 0.0002652900000000, -0.0000396000000000, -0.0003800400000000 ] - [ 0.0002882500000000, 0.0001413000000000, -0.0003419000000000 ] - [ 0.0002127800000000, 0.0000398600000000, -0.0003751100000000 ] - [ 0.0001219500000000, -0.0000531600000000, 0.0003756400000000 ] - [ 0.0026950600000000, 0.0008547600000000, 0.0011337700000000 ] - [ 0.0003064100000000, 0.0000595700000000, 0.0003743100000000 ] - [ 0.0000649400000000, 0.0002274700000000, 0.0003321700000000 ] - [ -0.0002933400000000, 0.0042948900000000, -0.0006280200000000 ] - [ 0.0002221400000000, -0.0004089900000000, -0.0000581600000000 ] - [ -0.0003572400000000, 0.0051338100000000, -0.0003941800000000 ] - [ 0.0002333000000000, -0.0004317400000000, -0.0000609700000000 ] - [ -0.0002743800000000, -0.0007438600000000, 0.0001524600000000 ] - [ -0.0002024900000000, -0.0004775000000000, -0.0000414900000000 ] - [ -0.0001887400000000, -0.0002606100000000, -0.0001160100000000 ] - [ -0.0001937100000000, -0.0003905300000000, -0.0000572300000000 ] - [ -0.0000249400000000, 0.0000883700000000, 0.0007657800000000 ] - [ 0.0000983900000000, -0.0000174400000000, -0.0000292200000000 ] - [ 0.0000603600000000, 0.0000995800000000, -0.0001831500000000 ] - [ 0.0000746100000000, 0.0000181700000000, -0.0000606300000000 ] - [ -0.0002394400000000, -0.0007444600000000, -0.0000507000000000 ] - [ -0.0002311200000000, -0.0005952700000000, 0.0000360600000000 ] - [ -0.0002009400000000, -0.0002541500000000, 0.0001114100000000 ] - [ -0.0001592600000000, -0.0003216300000000, 0.0000935700000000 ] - [ -0.0002272900000000, -0.0000786500000000, 0.0005475400000000 ] - [ -0.0002413600000000, -0.0000187500000000, 0.0003876100000000 ] - [ -0.0002835000000000, 0.0000641500000000, 0.0003603300000000 ] - [ -0.0002043000000000, 0.0000187300000000, 0.0003809600000000 ] - [ 0.0002645400000000, 0.0002453700000000, 0.0001296300000000 ] - [ 0.0001447100000000, 0.0002453000000000, 0.0000799400000000 ] - [ 0.0002172300000000, 0.0005589800000000, 0.0000121700000000 ] - [ 0.0002402300000000, 0.0005590000000000, 0.0000175500000000 ]- atom: 49 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0010226800000000, -0.0011307200000000, -0.0001280800000000 ] - [ 0.0002208100000000, -0.0000537500000000, -0.0000107900000000 ] - [ 0.0004025800000000, 0.0004306800000000, -0.0001427500000000 ] - [ 0.0000145100000000, 0.0000415800000000, -0.0000852600000000 ] - [ 0.0002716500000000, -0.0000437500000000, -0.0000825900000000 ] - [ 0.0000869000000000, -0.0000756000000000, -0.0000635900000000 ] - [ 0.0001674700000000, 0.0000446000000000, -0.0000924900000000 ] - [ 0.0002580500000000, 0.0000710000000000, -0.0001049900000000 ] - [ -0.0001508800000000, -0.0002303800000000, -0.0000829300000000 ] - [ -0.0001886200000000, -0.0000495800000000, 0.0001087200000000 ] - [ -0.0002541200000000, 0.0002152100000000, 0.0001694800000000 ] - [ -0.0001634900000000, 0.0000489000000000, 0.0001204000000000 ] - [ 0.0001306300000000, -0.0008509400000000, 0.0006946100000000 ] - [ 0.0002138600000000, -0.0000367800000000, 0.0001029500000000 ] - [ 0.0000793300000000, 0.0004932900000000, 0.0003978000000000 ] - [ 0.0002294200000000, 0.0000369400000000, 0.0001122400000000 ] - [ -0.0003668700000000, -0.0005627700000000, -0.0006146600000000 ] - [ 0.0000368600000000, -0.0000401300000000, 0.0000607700000000 ] - [ -0.0001713800000000, 0.0002644700000000, -0.0002198400000000 ] - [ 0.0000998300000000, 0.0000404300000000, 0.0000281600000000 ] - [ -0.0000965300000000, -0.0000820300000000, 0.0000735800000000 ] - [ 0.0002134700000000, -0.0001585400000000, 0.0003975900000000 ] - [ -0.0000229400000000, 0.0000805100000000, 0.0000460500000000 ] - [ -0.0001253000000000, 0.0001310500000000, 0.0000124800000000 ] - [ 0.0006672700000000, -0.0015920100000000, -0.0006993300000000 ] - [ 0.0001078800000000, -0.0000977900000000, -0.0000972800000000 ] - [ -0.0000400500000000, 0.0003203100000000, -0.0001748600000000 ] - [ -0.0002443300000000, 0.0000739600000000, -0.0001215400000000 ] - [ -0.0001982500000000, -0.0001268900000000, 0.0002217800000000 ] - [ -0.0000300900000000, -0.0000360500000000, -0.0000350500000000 ] - [ -0.0000473300000000, 0.0001302300000000, -0.0000667300000000 ] - [ -0.0000610000000000, 0.0000356800000000, -0.0000437300000000 ] - [ -0.0001295800000000, -0.0002606800000000, -0.0004309300000000 ] - [ -0.0005585500000000, -0.0001273000000000, 0.0001045400000000 ] - [ -0.0003592500000000, 0.0002058600000000, 0.0003057900000000 ] - [ -0.0000843500000000, 0.0001300100000000, 0.0002187500000000 ] - [ -0.0002296500000000, -0.0002286500000000, 0.0003336000000000 ] - [ -0.0002607000000000, -0.0000326700000000, -0.0001362900000000 ] - [ -0.0003446900000000, 0.0002058300000000, -0.0002684500000000 ] - [ -0.0002338600000000, 0.0000347300000000, -0.0001755100000000 ] - [ -0.0135229200000000, -0.0251238300000000, -0.0129804600000000 ] - [ 0.0002157100000000, -0.0000608800000000, -0.0001695300000000 ] - [ -0.0001166100000000, 0.0011202700000000, -0.0005655200000000 ] - [ 0.0003377200000000, 0.0000631100000000, -0.0001603400000000 ] - [ 0.0000810000000000, -0.0002000300000000, 0.0002279400000000 ] - [ 0.0003130700000000, -0.0002054200000000, 0.0001816800000000 ] - [ 0.0003579300000000, 0.0001918300000000, 0.0001929700000000 ] - [ 0.0002370000000000, 0.0002051100000000, 0.0001823100000000 ] - [ 0.0142617200000000, 0.0421072300000000, 0.0173292600000000 ] - [ 0.0001971100000000, 0.0005237500000000, -0.0000239600000000 ] - [ -0.0000711900000000, -0.0007385800000000, -0.0003451900000000 ] - [ 0.0001810700000000, 0.0003656000000000, -0.0000663100000000 ] - [ -0.0002355300000000, 0.0002968500000000, -0.0001854400000000 ] - [ -0.0002096700000000, 0.0004272200000000, -0.0000620000000000 ] - [ -0.0001467100000000, 0.0002970400000000, -0.0001784300000000 ] - [ -0.0002289200000000, 0.0004272000000000, -0.0000499300000000 ] - [ 0.0000900800000000, -0.0011345500000000, -0.0035533600000000 ] - [ -0.0000892600000000, 0.0000319500000000, -0.0000686500000000 ] - [ -0.0000778500000000, -0.0002338000000000, 0.0001076500000000 ] - [ -0.0000855400000000, -0.0000319700000000, -0.0000457300000000 ] - [ 0.0000775700000000, 0.0000977200000000, -0.0002617900000000 ] - [ -0.0004101100000000, 0.0000498800000000, -0.0002933700000000 ] - [ -0.0003925000000000, -0.0001362200000000, -0.0004400100000000 ] - [ -0.0001442700000000, -0.0000426300000000, -0.0004019000000000 ] - [ 0.0000748700000000, -0.0005588100000000, 0.0000035000000000 ] - [ 0.0003284600000000, -0.0005583900000000, -0.0000371000000000 ] - [ 0.0002643800000000, -0.0003829400000000, 0.0000912500000000 ] - [ 0.0001193400000000, -0.0003827000000000, 0.0001548700000000 ] - [ -0.0009218300000000, -0.0002672200000000, 0.0006342800000000 ] - [ 0.0002659000000000, 0.0000951700000000, 0.0001264700000000 ] - [ 0.0002356700000000, -0.0001501400000000, -0.0000542800000000 ] - [ -0.0000208300000000, -0.0000969600000000, 0.0000445600000000 ] - [ -0.0000719500000000, 0.0003404800000000, -0.0000054100000000 ] - [ -0.0003005600000000, 0.0003963300000000, -0.0000047700000000 ] - [ -0.0003133300000000, 0.0003413100000000, 0.0001599600000000 ] - [ -0.0001406700000000, 0.0003970200000000, 0.0000815400000000 ] - [ -0.0000133800000000, 0.0000584800000000, 0.0000371800000000 ] - [ -0.0001050700000000, 0.0000613000000000, 0.0000131500000000 ] - [ -0.0001029900000000, -0.0000581300000000, 0.0000220300000000 ] - [ -0.0000560600000000, -0.0000630100000000, 0.0000308900000000 ] - [ 0.0004796200000000, 0.0000495200000000, -0.0001783500000000 ] - [ 0.0002081300000000, 0.0000395700000000, -0.0003829100000000 ] - [ 0.0001846700000000, -0.0001412500000000, -0.0004214900000000 ] - [ 0.0002605200000000, -0.0000399000000000, -0.0003880200000000 ] - [ 0.0003517800000000, 0.0000533700000000, 0.0003870800000000 ] - [ -0.0022120000000000, -0.0008527200000000, -0.0003666400000000 ] - [ 0.0001666300000000, -0.0000596100000000, 0.0003883400000000 ] - [ 0.0004122400000000, -0.0002273600000000, 0.0004309600000000 ] - [ 0.0007175700000000, -0.0052746600000000, 0.0005305600000000 ] - [ 0.0001949900000000, -0.0004525300000000, -0.0000470400000000 ] - [ 0.0007623100000000, -0.0059122500000000, 0.0002799200000000 ] - [ 0.0001837400000000, -0.0004297500000000, -0.0000440100000000 ] - [ -0.0001431600000000, -0.0001162900000000, -0.0002579900000000 ] - [ -0.0002148500000000, -0.0003836100000000, -0.0000635000000000 ] - [ -0.0002286300000000, -0.0006013000000000, 0.0000113500000000 ] - [ -0.0002240100000000, -0.0004713500000000, -0.0000471900000000 ] - [ 0.0001663900000000, -0.0000873100000000, -0.0008750400000000 ] - [ 0.0000422200000000, 0.0000172800000000, -0.0000750600000000 ] - [ 0.0000799400000000, -0.0001003000000000, 0.0000774500000000 ] - [ 0.0000659600000000, -0.0000183000000000, -0.0000437000000000 ] - [ -0.0001773400000000, -0.0001161600000000, 0.0001561600000000 ] - [ -0.0001871600000000, -0.0002660300000000, 0.0000695900000000 ] - [ -0.0002175500000000, -0.0006083900000000, -0.0000059700000000 ] - [ -0.0002586300000000, -0.0005407500000000, 0.0000118600000000 ] - [ -0.0002459500000000, 0.0000791800000000, 0.0002144200000000 ] - [ -0.0002322200000000, 0.0000189600000000, 0.0003754200000000 ] - [ -0.0001906700000000, -0.0000646900000000, 0.0004022300000000 ] - [ -0.0002696500000000, -0.0000190300000000, 0.0003820600000000 ] - [ 0.0001533100000000, 0.0006166400000000, -0.0000244000000000 ] - [ 0.0002721600000000, 0.0006164900000000, 0.0000252200000000 ] - [ 0.0001998500000000, 0.0003027000000000, 0.0000922000000000 ] - [ 0.0001775700000000, 0.0003029500000000, 0.0000868100000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0003278600000000, 0.0000229000000000, 0.0002818100000000 ] - [ -0.0000041900000000, -0.0000021800000000, -0.0000019800000000 ] - [ 0.0000534400000000, -0.0001251500000000, 0.0000243900000000 ] - [ 0.0000508700000000, -0.0000014200000000, -0.0000015200000000 ] - [ 0.0001491300000000, -0.0000100300000000, -0.0001924000000000 ] - [ 0.0003028500000000, 0.0000279200000000, -0.0002320200000000 ] - [ 0.0001938500000000, 0.0000097400000000, -0.0001573800000000 ] - [ 0.0001771000000000, -0.0000291500000000, -0.0001451400000000 ] - [ 0.0001741900000000, 0.0003715900000000, -0.0004043200000000 ] - [ -0.0002615700000000, 0.0000217700000000, 0.0000937800000000 ] - [ -0.0001488400000000, -0.0001409000000000, 0.0000760600000000 ] - [ -0.0002304700000000, -0.0000197800000000, 0.0000955700000000 ] - [ 0.0000085900000000, -0.0009708100000000, 0.0027579600000000 ] - [ 0.0001721000000000, 0.0000128400000000, 0.0001168000000000 ] - [ 0.0002625300000000, -0.0003228200000000, 0.0001858800000000 ] - [ 0.0001789400000000, -0.0000131500000000, 0.0001100500000000 ] - [ 0.0007993000000000, 0.0007142000000000, 0.0011410700000000 ] - [ 0.0000835700000000, 0.0000036300000000, 0.0000758200000000 ] - [ 0.0001025100000000, 0.0000451700000000, 0.0001320100000000 ] - [ 0.0000532400000000, -0.0000086600000000, 0.0000739700000000 ] - [ 0.0000008700000000, 0.0000054500000000, 0.0000049100000000 ] - [ -0.0004337400000000, 0.0000060400000000, -0.0001878600000000 ] - [ -0.0000432700000000, -0.0000043900000000, 0.0000347200000000 ] - [ -0.0000394300000000, 0.0000072400000000, 0.0000279900000000 ] - [ -0.0006972100000000, 0.0006810400000000, 0.0007343900000000 ] - [ -0.0003406600000000, 0.0000284300000000, -0.0000902100000000 ] - [ -0.0002583200000000, -0.0000591400000000, -0.0000176500000000 ] - [ -0.0001855600000000, -0.0000111400000000, -0.0000791200000000 ] - [ 0.0001679500000000, 0.0000654100000000, -0.0006117700000000 ] - [ -0.0000866500000000, 0.0000053400000000, -0.0000916200000000 ] - [ -0.0000756800000000, -0.0000243800000000, -0.0001247600000000 ] - [ -0.0000737900000000, -0.0000044600000000, -0.0000820500000000 ] - [ -0.0001466500000000, 0.0001726900000000, 0.0005299400000000 ] - [ -0.0005366500000000, 0.0000368200000000, 0.0002615400000000 ] - [ -0.0002064100000000, -0.0001553200000000, 0.0002474100000000 ] - [ -0.0003657000000000, -0.0000548300000000, 0.0001677100000000 ] - [ -0.0003615400000000, 0.0001707300000000, -0.0008306100000000 ] - [ -0.0002803700000000, 0.0000037300000000, -0.0001983900000000 ] - [ -0.0001696700000000, -0.0001351400000000, -0.0002520200000000 ] - [ -0.0002900400000000, -0.0000012700000000, -0.0001808500000000 ] - [ 0.0077550200000000, 0.0133703400000000, 0.0071037100000000 ] - [ 0.0002752700000000, 0.0000117500000000, -0.0001440800000000 ] - [ 0.0004819200000000, -0.0004145700000000, 0.0001625000000000 ] - [ 0.0002420500000000, -0.0000134100000000, -0.0001473600000000 ] - [ -0.0002883600000000, 0.0000544900000000, 0.0000740500000000 ] - [ 0.0002875300000000, 0.0001209200000000, 0.0000933000000000 ] - [ 0.0002054600000000, -0.0000941000000000, 0.0000939900000000 ] - [ 0.0002878900000000, -0.0000803900000000, 0.0001245200000000 ] - [ -0.0082621200000000, -0.0173357300000000, -0.0158551500000000 ] - [ 0.0002204800000000, 0.0004041700000000, -0.0000792200000000 ] - [ 0.0002518300000000, 0.0007215100000000, -0.0000005400000000 ] - [ 0.0002215500000000, 0.0004459000000000, -0.0000603500000000 ] - [ -0.0001926900000000, 0.0005584100000000, 0.0002158600000000 ] - [ -0.0001974000000000, 0.0004298800000000, -0.0000347600000000 ] - [ -0.0002611200000000, 0.0005638800000000, 0.0002147100000000 ] - [ -0.0001997800000000, 0.0004416600000000, -0.0000348300000000 ] - [ -0.0004665900000000, 0.0024663100000000, 0.0043855100000000 ] - [ -0.0000527200000000, -0.0000036400000000, -0.0000587400000000 ] - [ -0.0000354900000000, -0.0000173300000000, -0.0002011400000000 ] - [ -0.0000582500000000, 0.0000043600000000, -0.0000666200000000 ] - [ 0.0000487200000000, -0.0001032400000000, -0.0004296600000000 ] - [ -0.0002496600000000, -0.0000252200000000, -0.0004363200000000 ] - [ -0.0001522800000000, 0.0000740100000000, -0.0003802200000000 ] - [ -0.0002980200000000, 0.0000269500000000, -0.0003932900000000 ] - [ 0.0003207200000000, -0.0003432100000000, 0.0000711800000000 ] - [ 0.0001425100000000, -0.0003830300000000, 0.0000715700000000 ] - [ 0.0003237800000000, -0.0005337900000000, 0.0000041700000000 ] - [ 0.0001904000000000, -0.0004706900000000, 0.0000041400000000 ] - [ 0.0000056700000000, -0.0001544400000000, -0.0003898800000000 ] - [ 0.0000574200000000, -0.0000381100000000, -0.0000531200000000 ] - [ 0.0000566600000000, 0.0000568300000000, -0.0000089300000000 ] - [ 0.0001084500000000, 0.0000437100000000, 0.0000266700000000 ] - [ -0.0003551300000000, 0.0005402400000000, 0.0000151500000000 ] - [ -0.0001517300000000, 0.0004613900000000, 0.0000720300000000 ] - [ -0.0003573700000000, 0.0003746200000000, 0.0000158600000000 ] - [ -0.0001408900000000, 0.0003755400000000, 0.0000722100000000 ] - [ 0.0000283700000000, -0.0000128900000000, 0.0002652300000000 ] - [ -0.0000707500000000, -0.0000293100000000, 0.0001451500000000 ] - [ -0.0000446100000000, 0.0000199000000000, 0.0001142100000000 ] - [ -0.0000796900000000, 0.0000228200000000, 0.0000853700000000 ] - [ 0.0007999500000000, -0.0003970500000000, 0.0002334000000000 ] - [ 0.0002273900000000, -0.0000205200000000, -0.0003693600000000 ] - [ 0.0002695400000000, 0.0000826300000000, -0.0003444900000000 ] - [ 0.0002206100000000, 0.0000148400000000, -0.0003714600000000 ] - [ 0.0001955300000000, -0.0000128400000000, 0.0003533300000000 ] - [ 0.0013418200000000, 0.0006887400000000, 0.0001466200000000 ] - [ 0.0002616400000000, 0.0000119000000000, 0.0003609600000000 ] - [ 0.0001378100000000, 0.0000684100000000, 0.0003199700000000 ] - [ -0.0001134200000000, 0.0001526100000000, -0.0008868300000000 ] - [ 0.0002187200000000, -0.0004268800000000, -0.0000677600000000 ] - [ 0.0003002000000000, -0.0001069000000000, -0.0007027800000000 ] - [ 0.0002236300000000, -0.0004237400000000, -0.0000697900000000 ] - [ -0.0002629100000000, -0.0006371400000000, 0.0002643800000000 ] - [ -0.0001960100000000, -0.0004433200000000, -0.0000287700000000 ] - [ -0.0002124300000000, -0.0003688700000000, -0.0000341000000000 ] - [ -0.0002000100000000, -0.0004276900000000, -0.0000389100000000 ] - [ -0.0000734500000000, 0.0004509600000000, 0.0010532400000000 ] - [ 0.0001054600000000, 0.0000033200000000, -0.0000259000000000 ] - [ 0.0000555000000000, 0.0000015700000000, -0.0000022700000000 ] - [ 0.0000929100000000, -0.0000023100000000, -0.0000385100000000 ] - [ -0.0004422500000000, -0.0005360900000000, 0.0000258200000000 ] - [ -0.0001247100000000, -0.0004492200000000, 0.0000706400000000 ] - [ -0.0002159100000000, -0.0003743700000000, 0.0000624300000000 ] - [ -0.0001809400000000, -0.0003920500000000, 0.0000688200000000 ] - [ -0.0002196600000000, -0.0000153900000000, 0.0006111500000000 ] - [ -0.0002336600000000, -0.0000032700000000, 0.0003961800000000 ] - [ -0.0002847800000000, 0.0000029900000000, 0.0004347800000000 ] - [ -0.0002148900000000, 0.0000040700000000, 0.0003885900000000 ] - [ 0.0003860100000000, 0.0004050900000000, 0.0000769700000000 ] - [ 0.0000857900000000, 0.0003555900000000, 0.0000769000000000 ] - [ 0.0002289100000000, 0.0004672200000000, 0.0000438500000000 ] - [ 0.0002040600000000, 0.0004726100000000, 0.0000439200000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0002150500000000, -0.0000188700000000, -0.0003877500000000 ] - [ 0.0001279200000000, 0.0000019300000000, -0.0001025800000000 ] - [ 0.0000720600000000, 0.0001272900000000, -0.0001293000000000 ] - [ 0.0000726800000000, 0.0000012800000000, -0.0001030400000000 ] - [ 0.0002492400000000, 0.0000100900000000, -0.0000241900000000 ] - [ 0.0000929900000000, -0.0000281500000000, 0.0000154100000000 ] - [ 0.0002037800000000, -0.0000098200000000, -0.0000593000000000 ] - [ 0.0002200500000000, 0.0000289900000000, -0.0000715800000000 ] - [ -0.0005748000000000, -0.0003746800000000, 0.0006232000000000 ] - [ -0.0001349800000000, -0.0000219200000000, 0.0001233400000000 ] - [ -0.0002493600000000, 0.0001423000000000, 0.0001406900000000 ] - [ -0.0001665900000000, 0.0000200700000000, 0.0001215600000000 ] - [ 0.0003685500000000, 0.0009075000000000, -0.0024460500000000 ] - [ 0.0002242600000000, -0.0000130600000000, 0.0001001500000000 ] - [ 0.0001328100000000, 0.0003238300000000, 0.0000336300000000 ] - [ 0.0002174600000000, 0.0000135800000000, 0.0001068700000000 ] - [ -0.0007045500000000, -0.0007450400000000, -0.0010652300000000 ] - [ 0.0000403600000000, -0.0000037200000000, 0.0000286400000000 ] - [ 0.0000193900000000, -0.0000445100000000, -0.0000302100000000 ] - [ 0.0000706800000000, 0.0000090400000000, 0.0000302300000000 ] - [ -0.0001241600000000, -0.0000056700000000, 0.0001000300000000 ] - [ 0.0003096300000000, -0.0000061200000000, 0.0002953400000000 ] - [ -0.0000799300000000, 0.0000048800000000, 0.0000699900000000 ] - [ -0.0000847800000000, -0.0000067400000000, 0.0000770600000000 ] - [ 0.0002902600000000, -0.0006756300000000, -0.0009517900000000 ] - [ -0.0000529900000000, -0.0000288400000000, -0.0001262000000000 ] - [ -0.0001375300000000, 0.0000594700000000, -0.0001983500000000 ] - [ -0.0002101300000000, 0.0000112100000000, -0.0001371800000000 ] - [ -0.0002909100000000, -0.0000658000000000, 0.0005087400000000 ] - [ -0.0000366100000000, -0.0000055400000000, -0.0000124300000000 ] - [ -0.0000476000000000, 0.0000252400000000, 0.0000209300000000 ] - [ -0.0000496500000000, 0.0000045000000000, -0.0000222100000000 ] - [ -0.0003871000000000, -0.0001742000000000, -0.0002015800000000 ] - [ 0.0000041500000000, -0.0000396500000000, 0.0000650400000000 ] - [ -0.0003264400000000, 0.0001531600000000, 0.0000819100000000 ] - [ -0.0001674200000000, 0.0000540900000000, 0.0001599500000000 ] - [ -0.0001706000000000, -0.0001697900000000, 0.0005077200000000 ] - [ -0.0002525100000000, -0.0000020400000000, -0.0001281500000000 ] - [ -0.0003629200000000, 0.0001361200000000, -0.0000753900000000 ] - [ -0.0002424000000000, 0.0000035100000000, -0.0001464700000000 ] - [ -0.0070965800000000, -0.0131339800000000, -0.0074474300000000 ] - [ 0.0002587500000000, -0.0000110200000000, -0.0001824800000000 ] - [ 0.0000507900000000, 0.0004202900000000, -0.0004876400000000 ] - [ 0.0002920000000000, 0.0000153200000000, -0.0001778600000000 ] - [ 0.0008256400000000, -0.0000556000000000, 0.0002510400000000 ] - [ 0.0002455900000000, -0.0001234200000000, 0.0002332200000000 ] - [ 0.0003278100000000, 0.0000931500000000, 0.0002335500000000 ] - [ 0.0002457900000000, 0.0000775500000000, 0.0002014600000000 ] - [ 0.0086291700000000, 0.0180402000000000, 0.0156610500000000 ] - [ 0.0001965400000000, 0.0004604200000000, -0.0000261700000000 ] - [ 0.0001647400000000, 0.0001364100000000, -0.0001068700000000 ] - [ 0.0001956100000000, 0.0004182800000000, -0.0000455100000000 ] - [ -0.0002244300000000, 0.0003068700000000, -0.0003212800000000 ] - [ -0.0002203600000000, 0.0004347500000000, -0.0000707300000000 ] - [ -0.0001551800000000, 0.0002986500000000, -0.0003225000000000 ] - [ -0.0002177400000000, 0.0004225700000000, -0.0000707100000000 ] - [ 0.0003212100000000, -0.0024370500000000, -0.0044430500000000 ] - [ -0.0000884300000000, 0.0000039400000000, -0.0000479600000000 ] - [ -0.0001048800000000, 0.0000160500000000, 0.0000952500000000 ] - [ -0.0000824500000000, -0.0000043600000000, -0.0000407900000000 ] - [ -0.0005247500000000, 0.0001038400000000, -0.0003282900000000 ] - [ -0.0002255600000000, 0.0000251600000000, -0.0003214800000000 ] - [ -0.0003235900000000, -0.0000748200000000, -0.0003782700000000 ] - [ -0.0001784100000000, -0.0000269500000000, -0.0003647400000000 ] - [ 0.0000951800000000, -0.0005222800000000, 0.0000347000000000 ] - [ 0.0002749900000000, -0.0004806500000000, 0.0000351000000000 ] - [ 0.0000927000000000, -0.0003295400000000, 0.0001027000000000 ] - [ 0.0002267500000000, -0.0003930300000000, 0.0001026000000000 ] - [ 0.0001403800000000, 0.0001571000000000, 0.0004960300000000 ] - [ 0.0000827100000000, 0.0000384000000000, 0.0001600900000000 ] - [ 0.0000852600000000, -0.0000571300000000, 0.0001144800000000 ] - [ 0.0000317900000000, -0.0000443700000000, 0.0000801800000000 ] - [ -0.0000619600000000, 0.0003244700000000, 0.0000883200000000 ] - [ -0.0002653500000000, 0.0004024900000000, 0.0000327600000000 ] - [ -0.0000604100000000, 0.0004892200000000, 0.0000890400000000 ] - [ -0.0002762500000000, 0.0004890900000000, 0.0000327400000000 ] - [ -0.0001704600000000, 0.0000128800000000, -0.0001593700000000 ] - [ -0.0000697700000000, 0.0000292200000000, -0.0000388100000000 ] - [ -0.0000965700000000, -0.0000202100000000, -0.0000081000000000 ] - [ -0.0000609800000000, -0.0000229500000000, 0.0000216800000000 ] - [ -0.0003329200000000, 0.0004050500000000, -0.0010022900000000 ] - [ 0.0002481000000000, 0.0000206500000000, -0.0003887900000000 ] - [ 0.0002056800000000, -0.0000836000000000, -0.0004139900000000 ] - [ 0.0002544000000000, -0.0000148800000000, -0.0003870800000000 ] - [ 0.0002802900000000, 0.0000130300000000, 0.0004048000000000 ] - [ -0.0008781100000000, -0.0006921300000000, 0.0006046600000000 ] - [ 0.0002136700000000, -0.0000118700000000, 0.0003972400000000 ] - [ 0.0003387200000000, -0.0000687000000000, 0.0004381000000000 ] - [ 0.0005327200000000, -0.0010051400000000, 0.0007868300000000 ] - [ 0.0001977600000000, -0.0004371300000000, -0.0000374100000000 ] - [ 0.0001229300000000, -0.0007800000000000, 0.0006015000000000 ] - [ 0.0001928500000000, -0.0004403400000000, -0.0000350300000000 ] - [ -0.0001534000000000, -0.0002261900000000, -0.0003706200000000 ] - [ -0.0002211900000000, -0.0004207400000000, -0.0000763200000000 ] - [ -0.0002044000000000, -0.0004956100000000, -0.0000705900000000 ] - [ -0.0002174300000000, -0.0004369100000000, -0.0000656400000000 ] - [ 0.0002198800000000, -0.0004613800000000, -0.0011781300000000 ] - [ 0.0000347000000000, -0.0000036000000000, -0.0000800200000000 ] - [ 0.0000853400000000, -0.0000014200000000, -0.0001028500000000 ] - [ 0.0000477400000000, 0.0000023900000000, -0.0000676100000000 ] - [ 0.0000254200000000, -0.0003281300000000, 0.0000785500000000 ] - [ -0.0002929200000000, -0.0004148500000000, 0.0000350200000000 ] - [ -0.0002015300000000, -0.0004911200000000, 0.0000429100000000 ] - [ -0.0002367300000000, -0.0004730900000000, 0.0000368000000000 ] - [ -0.0002558600000000, 0.0000152600000000, 0.0001458100000000 ] - [ -0.0002420300000000, 0.0000033700000000, 0.0003626400000000 ] - [ -0.0001911300000000, -0.0000025300000000, 0.0003238300000000 ] - [ -0.0002611000000000, -0.0000042400000000, 0.0003699900000000 ] - [ 0.0000293800000000, 0.0004591800000000, 0.0000287800000000 ] - [ 0.0003316700000000, 0.0005086300000000, 0.0000289600000000 ] - [ 0.0001881000000000, 0.0003969000000000, 0.0000612400000000 ] - [ 0.0002128600000000, 0.0003918000000000, 0.0000612900000000 ]- atom: 57 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0001584100000000, 0.0002371800000000, 0.0000657300000000 ] - [ -0.0000495600000000, -0.0000275700000000, -0.0001098700000000 ] - [ 0.0001584100000000, -0.0002371800000000, 0.0000657300000000 ] - [ -0.0000495600000000, 0.0000275700000000, -0.0001098700000000 ] - [ 0.0001354500000000, -0.0000554000000000, -0.0000402000000000 ] - [ 0.0002431600000000, 0.0000571800000000, -0.0001138100000000 ] - [ 0.0001354500000000, 0.0000554000000000, -0.0000402000000000 ] - [ 0.0002431600000000, -0.0000571800000000, -0.0001138100000000 ] - [ -0.0000375500000000, 0.0000000000000000, 0.0002439300000000 ] - [ -0.0003295500000000, 0.0000000000000000, 0.0001210700000000 ] - [ -0.0001366000000000, 0.0000000000000000, 0.0001194300000000 ] - [ -0.0002670400000000, 0.0000000000000000, 0.0001143300000000 ] - [ 0.0006849400000000, -0.0003493400000000, -0.0000180000000000 ] - [ 0.0000075000000000, 0.0000311000000000, 0.0001196500000000 ] - [ 0.0006849400000000, 0.0003493400000000, -0.0000180000000000 ] - [ 0.0000075000000000, -0.0000311000000000, 0.0001196500000000 ] - [ 0.0001825700000000, 0.0000016600000000, 0.0000686100000000 ] - [ -0.0000469800000000, 0.0000325900000000, 0.0000677100000000 ] - [ 0.0001825700000000, -0.0000016600000000, 0.0000686100000000 ] - [ -0.0000469800000000, -0.0000325900000000, 0.0000677100000000 ] - [ -0.0003876500000000, 0.0000000000000000, 0.0000963800000000 ] - [ 0.0053312200000000, 0.0000000000000000, 0.0010132100000000 ] - [ -0.0001525200000000, 0.0000000000000000, 0.0000742400000000 ] - [ 0.0000108400000000, 0.0000000000000000, 0.0000138400000000 ] - [ 0.0004850300000000, 0.0000000000000000, 0.0000653600000000 ] - [ -0.0006730500000000, 0.0000000000000000, -0.0001147000000000 ] - [ -0.0001314700000000, 0.0000000000000000, -0.0001701000000000 ] - [ -0.0002687300000000, 0.0000000000000000, -0.0000860500000000 ] - [ 0.0004491300000000, 0.0000000000000000, -0.0009229300000000 ] - [ -0.0002273300000000, 0.0000000000000000, -0.0000892100000000 ] - [ 0.0000442900000000, 0.0000000000000000, -0.0000054000000000 ] - [ -0.0001441000000000, 0.0000000000000000, -0.0000735500000000 ] - [ -0.0004526500000000, -0.0005769500000000, -0.0002439400000000 ] - [ -0.0003534600000000, 0.0001925100000000, 0.0001787900000000 ] - [ -0.0004526500000000, 0.0005769500000000, -0.0002439400000000 ] - [ -0.0003534600000000, -0.0001925100000000, 0.0001787900000000 ] - [ -0.0000056100000000, 0.0000378400000000, -0.0000958500000000 ] - [ -0.0004021400000000, -0.0000214900000000, -0.0001309600000000 ] - [ -0.0000056100000000, -0.0000378400000000, -0.0000958500000000 ] - [ -0.0004021400000000, 0.0000214900000000, -0.0001309600000000 ] - [ 0.0059334000000000, 0.0000000000000000, -0.0113331700000000 ] - [ -0.0001171700000000, 0.0000000000000000, -0.0001319000000000 ] - [ 0.0003935900000000, 0.0000000000000000, -0.0002058100000000 ] - [ 0.0001082800000000, 0.0000000000000000, -0.0001631600000000 ] - [ 0.0003203500000000, 0.0000000000000000, 0.0002666800000000 ] - [ 0.0000447200000000, 0.0000000000000000, 0.0001116900000000 ] - [ 0.0003128100000000, 0.0000000000000000, 0.0001657300000000 ] - [ 0.0001609100000000, 0.0000000000000000, 0.0001793800000000 ] - [ -0.0007002400000000, 0.0002884300000000, -0.0004367600000000 ] - [ 0.0003654300000000, 0.0004601900000000, -0.0000336400000000 ] - [ 0.0001125000000000, 0.0004486500000000, -0.0000165500000000 ] - [ 0.0002911500000000, 0.0004570400000000, -0.0000392200000000 ] - [ -0.0004423700000000, 0.0005360800000000, 0.0000941100000000 ] - [ -0.0001003400000000, 0.0004136100000000, -0.0000863200000000 ] - [ -0.0002955800000000, 0.0004514800000000, -0.0000363000000000 ] - [ -0.0001376000000000, 0.0004371800000000, -0.0000739400000000 ] - [ -0.0165982000000000, 0.0000000000000000, 0.0137263500000000 ] - [ 0.0001197700000000, 0.0000000000000000, -0.0000885000000000 ] - [ -0.0002047000000000, 0.0000000000000000, -0.0000116100000000 ] - [ 0.0000088700000000, 0.0000000000000000, -0.0000676500000000 ] - [ -0.0002343700000000, -0.0002035800000000, -0.0003593300000000 ] - [ 0.0000699800000000, 0.0001100700000000, -0.0002975900000000 ] - [ -0.0002343700000000, 0.0002035800000000, -0.0003593300000000 ] - [ 0.0000699800000000, -0.0001100700000000, -0.0002975900000000 ] - [ 0.0002035200000000, -0.0004273900000000, 0.0000606600000000 ] - [ 0.0002249500000000, -0.0004740600000000, 0.0000254800000000 ] - [ 0.0002251100000000, -0.0004760300000000, 0.0000518200000000 ] - [ 0.0002589200000000, -0.0003848900000000, -0.0000479900000000 ] - [ 0.0000592000000000, 0.0001448200000000, 0.0002324600000000 ] - [ 0.0001574200000000, -0.0000901600000000, 0.0000078900000000 ] - [ 0.0000592000000000, -0.0001448200000000, 0.0002324600000000 ] - [ 0.0001574200000000, 0.0000901600000000, 0.0000078900000000 ] - [ 0.0010910000000000, -0.0005379400000000, -0.0000137000000000 ] - [ 0.0000388500000000, 0.0006380300000000, 0.0000386200000000 ] - [ -0.0002406500000000, 0.0006064800000000, 0.0000371700000000 ] - [ -0.0001306100000000, 0.0003499700000000, 0.0000899200000000 ] - [ -0.0000189000000000, 0.0000000000000000, -0.0000808300000000 ] - [ -0.0000189000000000, 0.0000000000000000, 0.0001858400000000 ] - [ -0.0000727600000000, 0.0000000000000000, 0.0000316700000000 ] - [ -0.0000731100000000, 0.0000000000000000, 0.0000505000000000 ] - [ 0.0001475600000000, 0.0000000000000000, -0.0005178800000000 ] - [ 0.0004153300000000, 0.0000000000000000, -0.0003655400000000 ] - [ 0.0001934200000000, 0.0000000000000000, -0.0003805700000000 ] - [ 0.0003240600000000, 0.0000000000000000, -0.0003717700000000 ] - [ 0.0006120700000000, 0.0000000000000000, 0.0003928700000000 ] - [ 0.0028917500000000, 0.0000000000000000, -0.0014790700000000 ] - [ 0.0003626000000000, 0.0000000000000000, 0.0003845600000000 ] - [ 0.0001573800000000, 0.0000000000000000, 0.0003610000000000 ] - [ 0.0001125000000000, -0.0004486500000000, -0.0000165500000000 ] - [ 0.0002911500000000, -0.0004570400000000, -0.0000392200000000 ] - [ -0.0007002400000000, -0.0002884300000000, -0.0004367600000000 ] - [ 0.0003654300000000, -0.0004601900000000, -0.0000336400000000 ] - [ -0.0004423700000000, -0.0005360800000000, 0.0000941100000000 ] - [ -0.0001003400000000, -0.0004136100000000, -0.0000863200000000 ] - [ -0.0002955800000000, -0.0004514800000000, -0.0000363000000000 ] - [ -0.0001376000000000, -0.0004371800000000, -0.0000739400000000 ] - [ 0.0000097000000000, -0.0000513700000000, -0.0000988700000000 ] - [ 0.0001404800000000, 0.0000045900000000, -0.0000547500000000 ] - [ 0.0000097000000000, 0.0000513700000000, -0.0000988700000000 ] - [ 0.0001404800000000, -0.0000045900000000, -0.0000547500000000 ] - [ 0.0010910000000000, 0.0005379400000000, -0.0000137000000000 ] - [ 0.0000388500000000, -0.0006380300000000, 0.0000386200000000 ] - [ -0.0002406500000000, -0.0006064800000000, 0.0000371700000000 ] - [ -0.0001306100000000, -0.0003499700000000, 0.0000899200000000 ] - [ -0.0004218500000000, 0.0000519100000000, 0.0003047900000000 ] - [ -0.0001303100000000, -0.0000132800000000, 0.0003748500000000 ] - [ -0.0004218500000000, -0.0000519100000000, 0.0003047900000000 ] - [ -0.0001303100000000, 0.0000132800000000, 0.0003748500000000 ] - [ 0.0002251100000000, 0.0004760300000000, 0.0000518200000000 ] - [ 0.0002589200000000, 0.0003848900000000, -0.0000479900000000 ] - [ 0.0002035200000000, 0.0004273900000000, 0.0000606600000000 ] - [ 0.0002249500000000, 0.0004740600000000, 0.0000254800000000 ]- atom: 57 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0000361500000000, -0.0002375800000000, -0.0001693900000000 ] - [ 0.0001692600000000, 0.0000278100000000, 0.0000062700000000 ] - [ -0.0000361500000000, 0.0002375800000000, -0.0001693900000000 ] - [ 0.0001692600000000, -0.0000278100000000, 0.0000062700000000 ] - [ 0.0002650400000000, 0.0000557900000000, -0.0001788900000000 ] - [ 0.0001591000000000, -0.0000570500000000, -0.0001050900000000 ] - [ 0.0002650400000000, -0.0000557900000000, -0.0001788900000000 ] - [ 0.0001591000000000, 0.0000570500000000, -0.0001050900000000 ] - [ -0.0003621000000000, 0.0000000000000000, -0.0000254400000000 ] - [ -0.0000712300000000, 0.0000000000000000, 0.0000974300000000 ] - [ -0.0002640300000000, 0.0000000000000000, 0.0000992400000000 ] - [ -0.0001340200000000, 0.0000000000000000, 0.0001043900000000 ] - [ -0.0002875100000000, 0.0003476900000000, 0.0002370800000000 ] - [ 0.0003919600000000, -0.0000308200000000, 0.0000986500000000 ] - [ -0.0002875100000000, -0.0003476900000000, 0.0002370800000000 ] - [ 0.0003919600000000, 0.0000308200000000, 0.0000986500000000 ] - [ -0.0000644800000000, -0.0000024300000000, 0.0000341100000000 ] - [ 0.0001674500000000, -0.0000324800000000, 0.0000365800000000 ] - [ -0.0000644800000000, 0.0000024300000000, 0.0000341100000000 ] - [ 0.0001674500000000, 0.0000324800000000, 0.0000365800000000 ] - [ 0.0002681600000000, 0.0000000000000000, 0.0000075800000000 ] - [ -0.0052346400000000, 0.0000000000000000, -0.0008429800000000 ] - [ 0.0000323900000000, 0.0000000000000000, 0.0000297300000000 ] - [ -0.0001300300000000, 0.0000000000000000, 0.0000901700000000 ] - [ -0.0009308800000000, 0.0000000000000000, -0.0003203700000000 ] - [ 0.0002732200000000, 0.0000000000000000, -0.0001030500000000 ] - [ -0.0002689700000000, 0.0000000000000000, -0.0000474600000000 ] - [ -0.0001302800000000, 0.0000000000000000, -0.0001320300000000 ] - [ -0.0005734300000000, 0.0000000000000000, 0.0008383200000000 ] - [ 0.0001071100000000, 0.0000000000000000, -0.0000154600000000 ] - [ -0.0001648800000000, 0.0000000000000000, -0.0000986100000000 ] - [ 0.0000243500000000, 0.0000000000000000, -0.0000305600000000 ] - [ -0.0000585200000000, 0.0005805900000000, 0.0005615200000000 ] - [ -0.0001541700000000, -0.0001911200000000, 0.0001353500000000 ] - [ -0.0000585200000000, -0.0005805900000000, 0.0005615200000000 ] - [ -0.0001541700000000, 0.0001911200000000, 0.0001353500000000 ] - [ -0.0005058800000000, -0.0000394200000000, -0.0002179300000000 ] - [ -0.0001067400000000, 0.0000217800000000, -0.0001833200000000 ] - [ -0.0005058800000000, 0.0000394200000000, -0.0002179300000000 ] - [ -0.0001067400000000, -0.0000217800000000, -0.0001833200000000 ] - [ -0.0054737900000000, 0.0000000000000000, 0.0108639200000000 ] - [ 0.0006280100000000, 0.0000000000000000, -0.0001815000000000 ] - [ 0.0001176600000000, 0.0000000000000000, -0.0001068600000000 ] - [ 0.0004011300000000, 0.0000000000000000, -0.0001501400000000 ] - [ 0.0001873700000000, 0.0000000000000000, 0.0000459200000000 ] - [ 0.0004646000000000, 0.0000000000000000, 0.0002011300000000 ] - [ 0.0001952900000000, 0.0000000000000000, 0.0001483200000000 ] - [ 0.0003492200000000, 0.0000000000000000, 0.0001341200000000 ] - [ 0.0011208600000000, 0.0006034100000000, 0.0003485800000000 ] - [ 0.0000515800000000, 0.0004170800000000, -0.0000717100000000 ] - [ 0.0003045400000000, 0.0004283600000000, -0.0000886300000000 ] - [ 0.0001260900000000, 0.0004207300000000, -0.0000659300000000 ] - [ 0.0000251700000000, 0.0003394500000000, -0.0002014700000000 ] - [ -0.0003173100000000, 0.0004644700000000, -0.0000182500000000 ] - [ -0.0001217900000000, 0.0004267400000000, -0.0000685000000000 ] - [ -0.0002798000000000, 0.0004404100000000, -0.0000308600000000 ] - [ 0.0163611800000000, 0.0000000000000000, -0.0137621000000000 ] - [ -0.0002641000000000, 0.0000000000000000, -0.0000235600000000 ] - [ 0.0000606400000000, 0.0000000000000000, -0.0001010200000000 ] - [ -0.0001530700000000, 0.0000000000000000, -0.0000447000000000 ] - [ -0.0002624500000000, 0.0002032600000000, -0.0003824100000000 ] - [ -0.0005667800000000, -0.0001111300000000, -0.0004449000000000 ] - [ -0.0002624500000000, -0.0002032600000000, -0.0003824100000000 ] - [ -0.0005667800000000, 0.0001111300000000, -0.0004449000000000 ] - [ 0.0002143900000000, -0.0004505800000000, 0.0000441800000000 ] - [ 0.0001919000000000, -0.0004037000000000, 0.0000795000000000 ] - [ 0.0001926700000000, -0.0004014100000000, 0.0000532200000000 ] - [ 0.0001578200000000, -0.0004923700000000, 0.0001531300000000 ] - [ 0.0000861000000000, -0.0001454700000000, -0.0001213800000000 ] - [ -0.0000138100000000, 0.0000897700000000, 0.0001039700000000 ] - [ 0.0000861000000000, 0.0001454700000000, -0.0001213800000000 ] - [ -0.0000138100000000, -0.0000897700000000, 0.0001039700000000 ] - [ -0.0015342000000000, 0.0014343300000000, 0.0001230000000000 ] - [ -0.0004553000000000, 0.0002416500000000, 0.0000656900000000 ] - [ -0.0001754800000000, 0.0002702600000000, 0.0000677200000000 ] - [ -0.0002871900000000, 0.0005274700000000, 0.0000151800000000 ] - [ -0.0001246400000000, 0.0000000000000000, 0.0001933500000000 ] - [ -0.0001254800000000, 0.0000000000000000, -0.0000728600000000 ] - [ -0.0000710900000000, 0.0000000000000000, 0.0000800700000000 ] - [ -0.0000714000000000, 0.0000000000000000, 0.0000615300000000 ] - [ 0.0003492100000000, 0.0000000000000000, -0.0002228300000000 ] - [ 0.0000796200000000, 0.0000000000000000, -0.0003765100000000 ] - [ 0.0003025600000000, 0.0000000000000000, -0.0003616300000000 ] - [ 0.0001703700000000, 0.0000000000000000, -0.0003705600000000 ] - [ -0.0001178300000000, 0.0000000000000000, 0.0003484800000000 ] - [ -0.0023704100000000, 0.0000000000000000, 0.0022060900000000 ] - [ 0.0001329800000000, 0.0000000000000000, 0.0003569900000000 ] - [ 0.0003370400000000, 0.0000000000000000, 0.0003803700000000 ] - [ 0.0003045400000000, -0.0004283600000000, -0.0000886300000000 ] - [ 0.0001260900000000, -0.0004207300000000, -0.0000659300000000 ] - [ 0.0011208600000000, -0.0006034100000000, 0.0003485800000000 ] - [ 0.0000515800000000, -0.0004170800000000, -0.0000717100000000 ] - [ 0.0000251700000000, -0.0003394500000000, -0.0002014700000000 ] - [ -0.0003173100000000, -0.0004644700000000, -0.0000182500000000 ] - [ -0.0001217900000000, -0.0004267400000000, -0.0000685000000000 ] - [ -0.0002798000000000, -0.0004404100000000, -0.0000308600000000 ] - [ 0.0001342300000000, 0.0000523100000000, -0.0000128000000000 ] - [ 0.0000037100000000, -0.0000047300000000, -0.0000566600000000 ] - [ 0.0001342300000000, -0.0000523100000000, -0.0000128000000000 ] - [ 0.0000037100000000, 0.0000047300000000, -0.0000566600000000 ] - [ -0.0015342000000000, -0.0014343300000000, 0.0001230000000000 ] - [ -0.0004553000000000, -0.0002416500000000, 0.0000656900000000 ] - [ -0.0001754800000000, -0.0002702600000000, 0.0000677200000000 ] - [ -0.0002871900000000, -0.0005274700000000, 0.0000151800000000 ] - [ -0.0000720200000000, -0.0000521300000000, 0.0004380100000000 ] - [ -0.0003652000000000, 0.0000131300000000, 0.0003678700000000 ] - [ -0.0000720200000000, 0.0000521300000000, 0.0004380100000000 ] - [ -0.0003652000000000, -0.0000131300000000, 0.0003678700000000 ] - [ 0.0001926700000000, 0.0004014100000000, 0.0000532200000000 ] - [ 0.0001578200000000, 0.0004923700000000, 0.0001531300000000 ] - [ 0.0002143900000000, 0.0004505800000000, 0.0000441800000000 ] - [ 0.0001919000000000, 0.0004037000000000, 0.0000795000000000 ]- atom: 57 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0002779300000000, -0.0000846900000000, -0.0001484100000000 ] - [ 0.0000102900000000, 0.0000011800000000, -0.0000857500000000 ] - [ -0.0001537700000000, -0.0000832600000000, 0.0000438100000000 ] - [ 0.0001139800000000, 0.0000014000000000, -0.0000190500000000 ] - [ 0.0001513900000000, -0.0000076000000000, -0.0000744500000000 ] - [ 0.0002855000000000, -0.0000207300000000, -0.0000808400000000 ] - [ 0.0002448100000000, -0.0000075400000000, -0.0001448500000000 ] - [ 0.0001103400000000, -0.0000204700000000, -0.0001384800000000 ] - [ -0.0001982400000000, 0.0002066500000000, 0.0001090900000000 ] - [ -0.0001978700000000, 0.0000298500000000, 0.0001093800000000 ] - [ -0.0001982700000000, -0.0001222400000000, 0.0001094800000000 ] - [ -0.0001979200000000, -0.0000293300000000, 0.0001093900000000 ] - [ -0.0000103500000000, -0.0004378800000000, 0.0001458200000000 ] - [ 0.0002015700000000, 0.0000037900000000, 0.0001061500000000 ] - [ 0.0003986600000000, -0.0004009200000000, 0.0000682300000000 ] - [ 0.0001933500000000, 0.0000041500000000, 0.0001127500000000 ] - [ -0.0000975600000000, -0.0000982300000000, -0.0000883100000000 ] - [ 0.0000761200000000, -0.0000002000000000, 0.0000403300000000 ] - [ 0.0002209400000000, -0.0000976200000000, 0.0001928500000000 ] - [ 0.0000479700000000, 0.0000002400000000, 0.0000647500000000 ] - [ -0.0000618000000000, 0.0001420400000000, 0.0000526200000000 ] - [ -0.0000692900000000, 0.0003026300000000, 0.0000517400000000 ] - [ -0.0000616300000000, -0.0000849900000000, 0.0000525900000000 ] - [ -0.0000621700000000, -0.0001865700000000, 0.0000525400000000 ] - [ -0.0001967200000000, 0.0006282300000000, -0.0001075400000000 ] - [ -0.0001963200000000, 0.0000482100000000, -0.0001090600000000 ] - [ -0.0001968900000000, -0.0001898000000000, -0.0001087800000000 ] - [ -0.0001971500000000, -0.0000600000000000, -0.0001091200000000 ] - [ -0.0000596800000000, 0.0000893000000000, -0.0000572200000000 ] - [ -0.0000617300000000, 0.0000336400000000, -0.0000527200000000 ] - [ -0.0000619600000000, -0.0001289700000000, -0.0000528700000000 ] - [ -0.0000619700000000, -0.0000379300000000, -0.0000528600000000 ] - [ -0.0004130400000000, -0.0001903100000000, 0.0001267500000000 ] - [ 0.0001771100000000, 0.0000505400000000, 0.0001528000000000 ] - [ -0.0001177300000000, -0.0001901300000000, 0.0001987300000000 ] - [ -0.0007103700000000, 0.0000521200000000, 0.0001715700000000 ] - [ -0.0003033700000000, -0.0001241300000000, -0.0001824300000000 ] - [ -0.0002538400000000, -0.0000002000000000, -0.0001683700000000 ] - [ -0.0002284000000000, -0.0001237500000000, -0.0001418900000000 ] - [ -0.0002774300000000, -0.0000002000000000, -0.0001562900000000 ] - [ 0.0002412500000000, 0.0007155800000000, -0.0001086800000000 ] - [ 0.0002659700000000, 0.0000479800000000, -0.0001623200000000 ] - [ 0.0002658200000000, -0.0003948800000000, -0.0001612500000000 ] - [ 0.0002661000000000, -0.0000469100000000, -0.0001616500000000 ] - [ 0.0002658000000000, 0.0000808900000000, 0.0001612600000000 ] - [ 0.0002660700000000, 0.0000866000000000, 0.0001620200000000 ] - [ 0.0002657400000000, -0.0000947700000000, 0.0001620900000000 ] - [ 0.0002661900000000, -0.0000912400000000, 0.0001615800000000 ] - [ 0.0006928100000000, 0.0015760400000000, 0.0023956700000000 ] - [ 0.0002026800000000, 0.0004055300000000, -0.0000580700000000 ] - [ 0.0002851600000000, 0.0006709700000000, -0.0000716200000000 ] - [ 0.0002139900000000, 0.0004692400000000, -0.0000499900000000 ] - [ -0.0000576500000000, 0.0005255600000000, 0.0004039100000000 ] - [ -0.0002150800000000, 0.0004202100000000, -0.0000506600000000 ] - [ -0.0002359600000000, 0.0005376300000000, -0.0000525000000000 ] - [ -0.0002048100000000, 0.0004557300000000, -0.0000565600000000 ] - [ -0.0000362800000000, -0.0034611200000000, -0.0001054000000000 ] - [ -0.0000713600000000, -0.0000256800000000, -0.0000566200000000 ] - [ -0.0000708100000000, 0.0002979800000000, -0.0000567600000000 ] - [ -0.0000712300000000, 0.0000311800000000, -0.0000568500000000 ] - [ -0.0006862800000000, 0.0000708900000000, -0.0003629500000000 ] - [ -0.0000876200000000, 0.0000347400000000, -0.0003559600000000 ] - [ 0.0002090200000000, 0.0000706000000000, -0.0003800400000000 ] - [ -0.0003926100000000, 0.0000346600000000, -0.0003868500000000 ] - [ 0.0002271400000000, -0.0003747100000000, 0.0000768800000000 ] - [ 0.0001787900000000, -0.0003789900000000, 0.0000743200000000 ] - [ 0.0001940600000000, -0.0004988600000000, 0.0000249400000000 ] - [ 0.0002415500000000, -0.0004959700000000, 0.0000414900000000 ] - [ 0.0002165400000000, 0.0000533800000000, 0.0000873500000000 ] - [ -0.0000183800000000, -0.0000065400000000, 0.0001107000000000 ] - [ -0.0000737800000000, 0.0000530100000000, 0.0000241500000000 ] - [ 0.0001613200000000, -0.0000070900000000, 0.0000014400000000 ] - [ -0.0010606700000000, 0.0007052200000000, 0.0002101200000000 ] - [ -0.0001510700000000, 0.0003420300000000, 0.0000920600000000 ] - [ -0.0001048200000000, 0.0005869100000000, -0.0000031100000000 ] - [ -0.0003182700000000, 0.0005336100000000, 0.0000098400000000 ] - [ -0.0000714100000000, -0.0000493400000000, 0.0000566800000000 ] - [ -0.0000714300000000, -0.0000493400000000, 0.0000561000000000 ] - [ -0.0000713500000000, 0.0000429700000000, 0.0000562400000000 ] - [ -0.0000712200000000, 0.0000429900000000, 0.0000564500000000 ] - [ 0.0002400400000000, -0.0001407600000000, -0.0003711200000000 ] - [ 0.0002399400000000, -0.0000208100000000, -0.0003716900000000 ] - [ 0.0002399900000000, 0.0000704300000000, -0.0003717600000000 ] - [ 0.0002398500000000, 0.0000206000000000, -0.0003718700000000 ] - [ 0.0002402600000000, -0.0000412200000000, 0.0003713600000000 ] - [ 0.0002359500000000, -0.0005505700000000, 0.0003750700000000 ] - [ 0.0002399300000000, 0.0000382600000000, 0.0003713800000000 ] - [ 0.0002402800000000, 0.0001133900000000, 0.0003713200000000 ] - [ 0.0001323000000000, -0.0002029800000000, -0.0000378400000000 ] - [ 0.0002030500000000, -0.0004051600000000, -0.0000583300000000 ] - [ -0.0002739000000000, 0.0006953900000000, -0.0025074100000000 ] - [ 0.0002143800000000, -0.0004692800000000, -0.0000499900000000 ] - [ -0.0003577100000000, -0.0003498800000000, -0.0005082600000000 ] - [ -0.0002022700000000, -0.0004547500000000, -0.0000572500000000 ] - [ -0.0001810000000000, -0.0003375400000000, -0.0000549800000000 ] - [ -0.0002126100000000, -0.0004194000000000, -0.0000511600000000 ] - [ 0.0000197400000000, 0.0001086700000000, 0.0000188400000000 ] - [ 0.0000753800000000, 0.0000001800000000, -0.0000524000000000 ] - [ 0.0001230500000000, 0.0001088600000000, -0.0001313800000000 ] - [ 0.0000667100000000, 0.0000001400000000, -0.0000597300000000 ] - [ 0.0006375500000000, -0.0001704500000000, -0.0001009800000000 ] - [ -0.0002663100000000, -0.0005319100000000, 0.0000158900000000 ] - [ -0.0003136500000000, -0.0002879400000000, 0.0001109300000000 ] - [ -0.0000985800000000, -0.0003412100000000, 0.0000980200000000 ] - [ -0.0002021100000000, 0.0000179100000000, 0.0003489400000000 ] - [ -0.0002559200000000, -0.0000002600000000, 0.0003705400000000 ] - [ -0.0002774700000000, 0.0000179700000000, 0.0003955000000000 ] - [ -0.0002241800000000, -0.0000003400000000, 0.0003739100000000 ] - [ 0.0002234800000000, 0.0003757200000000, 0.0000833800000000 ] - [ 0.0001760200000000, 0.0003786100000000, 0.0000669300000000 ] - [ 0.0001905100000000, 0.0005000700000000, 0.0000308800000000 ] - [ 0.0002388600000000, 0.0004952700000000, 0.0000336800000000 ]- atom: 57 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0004033000000000, -0.0003599200000000, -0.0001005900000000 ] - [ 0.0000393900000000, -0.0000068000000000, -0.0000292400000000 ] - [ 0.0004033000000000, 0.0003599200000000, -0.0001005900000000 ] - [ 0.0000393900000000, 0.0000068000000000, -0.0000292400000000 ] - [ 0.0002610900000000, 0.0000415600000000, -0.0001862500000000 ] - [ 0.0000608700000000, 0.0001026800000000, -0.0002313700000000 ] - [ 0.0002610900000000, -0.0000415600000000, -0.0001862500000000 ] - [ 0.0000608700000000, -0.0001026800000000, -0.0002313700000000 ] - [ -0.0002112800000000, 0.0000000000000000, -0.0005047300000000 ] - [ -0.0001786000000000, 0.0000000000000000, 0.0000525600000000 ] - [ -0.0002062400000000, 0.0000000000000000, 0.0000046600000000 ] - [ -0.0002064500000000, 0.0000000000000000, 0.0000857100000000 ] - [ 0.0001618500000000, 0.0004413600000000, 0.0008655400000000 ] - [ 0.0002442900000000, -0.0000034400000000, 0.0001440400000000 ] - [ 0.0001618500000000, -0.0004413600000000, 0.0008655400000000 ] - [ 0.0002442900000000, 0.0000034400000000, 0.0001440400000000 ] - [ -0.0002474100000000, -0.0002102500000000, -0.0003285900000000 ] - [ 0.0001015400000000, -0.0000168100000000, 0.0000273200000000 ] - [ -0.0002474100000000, 0.0002102500000000, -0.0003285900000000 ] - [ 0.0001015400000000, 0.0000168100000000, 0.0000273200000000 ] - [ 0.0001224800000000, 0.0000000000000000, 0.0000878800000000 ] - [ 0.0006043800000000, 0.0000000000000000, 0.0009000200000000 ] - [ -0.0000343700000000, 0.0000000000000000, 0.0000550000000000 ] - [ -0.0000707300000000, 0.0000000000000000, 0.0001297900000000 ] - [ 0.0000301900000000, 0.0000000000000000, 0.0013346400000000 ] - [ 0.0001615500000000, 0.0000000000000000, 0.0000180600000000 ] - [ -0.0003146700000000, 0.0000000000000000, -0.0000107300000000 ] - [ -0.0001586000000000, 0.0000000000000000, -0.0000875200000000 ] - [ -0.0007363800000000, 0.0000000000000000, 0.0014775100000000 ] - [ -0.0000736700000000, 0.0000000000000000, -0.0000550100000000 ] - [ -0.0000600600000000, 0.0000000000000000, -0.0000482200000000 ] - [ -0.0000481000000000, 0.0000000000000000, -0.0000554600000000 ] - [ -0.0001639100000000, 0.0005040400000000, 0.0006924800000000 ] - [ -0.0002956600000000, -0.0000011800000000, 0.0002894800000000 ] - [ -0.0001639100000000, -0.0005040400000000, 0.0006924800000000 ] - [ -0.0002956600000000, 0.0000011800000000, 0.0002894800000000 ] - [ -0.0000769000000000, 0.0006523400000000, -0.0006975300000000 ] - [ -0.0002234200000000, 0.0000245200000000, -0.0001957100000000 ] - [ -0.0000769000000000, -0.0006523400000000, -0.0006975300000000 ] - [ -0.0002234200000000, -0.0000245200000000, -0.0001957100000000 ] - [ -0.0129778900000000, 0.0000000000000000, 0.0300837200000000 ] - [ 0.0002193000000000, 0.0000000000000000, -0.0000917000000000 ] - [ 0.0004571300000000, 0.0000000000000000, 0.0002011700000000 ] - [ 0.0002454900000000, 0.0000000000000000, -0.0001092400000000 ] - [ 0.0001294900000000, 0.0000000000000000, -0.0001310200000000 ] - [ 0.0002905500000000, 0.0000000000000000, -0.0001793500000000 ] - [ 0.0001981100000000, 0.0000000000000000, 0.0000684000000000 ] - [ 0.0002742500000000, 0.0000000000000000, 0.0000655100000000 ] - [ 0.0011118800000000, 0.0039283000000000, 0.0043351600000000 ] - [ 0.0001756100000000, 0.0004577000000000, -0.0000562000000000 ] - [ 0.0001471500000000, 0.0002833100000000, -0.0001991800000000 ] - [ 0.0001890200000000, 0.0004350400000000, -0.0000637400000000 ] - [ 0.0000523300000000, 0.0012637300000000, 0.0010735900000000 ] - [ -0.0002481300000000, 0.0004642700000000, -0.0000233100000000 ] - [ -0.0001744300000000, 0.0003110300000000, -0.0000004400000000 ] - [ -0.0002248900000000, 0.0004329000000000, -0.0000361700000000 ] - [ 0.0133721100000000, 0.0000000000000000, -0.0466526500000000 ] - [ -0.0001052400000000, 0.0000000000000000, -0.0001332900000000 ] - [ -0.0000272700000000, 0.0000000000000000, -0.0002979400000000 ] - [ -0.0000842600000000, 0.0000000000000000, -0.0000846100000000 ] - [ -0.0001887700000000, -0.0000234800000000, -0.0005360700000000 ] - [ -0.0004284300000000, -0.0000914000000000, -0.0004606400000000 ] - [ -0.0001887700000000, 0.0000234800000000, -0.0005360700000000 ] - [ -0.0004284300000000, 0.0000914000000000, -0.0004606400000000 ] - [ 0.0002529600000000, -0.0004194700000000, 0.0000830700000000 ] - [ 0.0001780600000000, -0.0004117400000000, 0.0001120300000000 ] - [ 0.0002557100000000, -0.0004040000000000, 0.0001407200000000 ] - [ 0.0001361400000000, -0.0004258400000000, 0.0002630700000000 ] - [ 0.0002485200000000, 0.0000311800000000, -0.0002630700000000 ] - [ 0.0000236200000000, 0.0000544200000000, -0.0000418400000000 ] - [ 0.0002485200000000, -0.0000311800000000, -0.0002630700000000 ] - [ 0.0000236200000000, -0.0000544200000000, -0.0000418400000000 ] - [ -0.0008081600000000, 0.0010172100000000, -0.0003902500000000 ] - [ -0.0001208700000000, 0.0005153000000000, -0.0000558700000000 ] - [ -0.0001941300000000, 0.0003345500000000, -0.0000112500000000 ] - [ -0.0002052500000000, 0.0004336700000000, 0.0000236300000000 ] - [ -0.0001912000000000, 0.0000000000000000, 0.0002847900000000 ] - [ 0.0000645500000000, 0.0000000000000000, 0.0002876800000000 ] - [ -0.0000667800000000, 0.0000000000000000, 0.0001157600000000 ] - [ -0.0000476100000000, 0.0000000000000000, 0.0001158200000000 ] - [ 0.0003560000000000, 0.0000000000000000, 0.0000936200000000 ] - [ 0.0002253400000000, 0.0000000000000000, -0.0003149900000000 ] - [ 0.0002834900000000, 0.0000000000000000, -0.0003031600000000 ] - [ 0.0002307900000000, 0.0000000000000000, -0.0003524000000000 ] - [ 0.0003389900000000, 0.0000000000000000, 0.0003145700000000 ] - [ -0.0022648000000000, 0.0000000000000000, 0.0017155900000000 ] - [ 0.0002640000000000, 0.0000000000000000, 0.0003479600000000 ] - [ 0.0001442400000000, 0.0000000000000000, 0.0003038900000000 ] - [ 0.0001471500000000, -0.0002833100000000, -0.0001991800000000 ] - [ 0.0001890200000000, -0.0004350400000000, -0.0000637400000000 ] - [ 0.0011118800000000, -0.0039283000000000, 0.0043351600000000 ] - [ 0.0001756100000000, -0.0004577000000000, -0.0000562000000000 ] - [ 0.0000523300000000, -0.0012637300000000, 0.0010735900000000 ] - [ -0.0002481300000000, -0.0004642700000000, -0.0000233100000000 ] - [ -0.0001744300000000, -0.0003110300000000, -0.0000004400000000 ] - [ -0.0002248900000000, -0.0004329000000000, -0.0000361700000000 ] - [ 0.0001143900000000, -0.0000751500000000, 0.0005618500000000 ] - [ 0.0000700300000000, -0.0000033100000000, -0.0000197900000000 ] - [ 0.0001143900000000, 0.0000751500000000, 0.0005618500000000 ] - [ 0.0000700300000000, 0.0000033100000000, -0.0000197900000000 ] - [ -0.0008081600000000, -0.0010172100000000, -0.0003902500000000 ] - [ -0.0001208700000000, -0.0005153000000000, -0.0000558700000000 ] - [ -0.0001941300000000, -0.0003345500000000, -0.0000112500000000 ] - [ -0.0002052500000000, -0.0004336700000000, 0.0000236300000000 ] - [ -0.0003394800000000, -0.0001589200000000, 0.0005603200000000 ] - [ -0.0002620700000000, -0.0000060200000000, 0.0003886300000000 ] - [ -0.0003394800000000, 0.0001589200000000, 0.0005603200000000 ] - [ -0.0002620700000000, 0.0000060200000000, 0.0003886300000000 ] - [ 0.0002557100000000, 0.0004040000000000, 0.0001407200000000 ] - [ 0.0001361400000000, 0.0004258400000000, 0.0002630700000000 ] - [ 0.0002529600000000, 0.0004194700000000, 0.0000830700000000 ] - [ 0.0001780600000000, 0.0004117400000000, 0.0001120300000000 ]- atom: 57 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0002828300000000, 0.0003559400000000, -0.0000072200000000 ] - [ 0.0000805700000000, 0.0000057100000000, -0.0000761300000000 ] - [ -0.0002828300000000, -0.0003559400000000, -0.0000072200000000 ] - [ 0.0000805700000000, -0.0000057100000000, -0.0000761300000000 ] - [ 0.0001430800000000, -0.0000411300000000, -0.0000310700000000 ] - [ 0.0003391600000000, -0.0001021800000000, 0.0000141300000000 ] - [ 0.0001430800000000, 0.0000411300000000, -0.0000310700000000 ] - [ 0.0003391600000000, 0.0001021800000000, 0.0000141300000000 ] - [ -0.0001927900000000, 0.0000000000000000, 0.0007184000000000 ] - [ -0.0002241700000000, 0.0000000000000000, 0.0001649300000000 ] - [ -0.0001975800000000, 0.0000000000000000, 0.0002133400000000 ] - [ -0.0001970300000000, 0.0000000000000000, 0.0001329600000000 ] - [ 0.0002366100000000, -0.0004457900000000, -0.0006440700000000 ] - [ 0.0001572200000000, 0.0000027400000000, 0.0000724000000000 ] - [ 0.0002366100000000, 0.0004457900000000, -0.0006440700000000 ] - [ 0.0001572200000000, -0.0000027400000000, 0.0000724000000000 ] - [ 0.0003687000000000, 0.0002095300000000, 0.0004316200000000 ] - [ 0.0000190000000000, 0.0000158800000000, 0.0000782500000000 ] - [ 0.0003687000000000, -0.0002095300000000, 0.0004316200000000 ] - [ 0.0000190000000000, -0.0000158800000000, 0.0000782500000000 ] - [ -0.0002427200000000, 0.0000000000000000, 0.0000174600000000 ] - [ -0.0007208400000000, 0.0000000000000000, -0.0007922900000000 ] - [ -0.0000870900000000, 0.0000000000000000, 0.0000492600000000 ] - [ -0.0000510700000000, 0.0000000000000000, -0.0000235100000000 ] - [ -0.0004688800000000, 0.0000000000000000, -0.0015718000000000 ] - [ -0.0005603100000000, 0.0000000000000000, -0.0002350700000000 ] - [ -0.0000875600000000, 0.0000000000000000, -0.0002065900000000 ] - [ -0.0002428400000000, 0.0000000000000000, -0.0001306300000000 ] - [ 0.0006233000000000, 0.0000000000000000, -0.0014955300000000 ] - [ -0.0000467000000000, 0.0000000000000000, -0.0000497400000000 ] - [ -0.0000608200000000, 0.0000000000000000, -0.0000564800000000 ] - [ -0.0000735200000000, 0.0000000000000000, -0.0000494400000000 ] - [ -0.0003423900000000, -0.0005013400000000, -0.0003780600000000 ] - [ -0.0002109600000000, 0.0000002900000000, 0.0000223900000000 ] - [ -0.0003423900000000, 0.0005013400000000, -0.0003780600000000 ] - [ -0.0002109600000000, -0.0000002900000000, 0.0000223900000000 ] - [ -0.0004286500000000, -0.0006497900000000, 0.0003857400000000 ] - [ -0.0002830800000000, -0.0000258200000000, -0.0001161000000000 ] - [ -0.0004286500000000, 0.0006497900000000, 0.0003857400000000 ] - [ -0.0002830800000000, 0.0000258200000000, -0.0001161000000000 ] - [ 0.0141562200000000, 0.0000000000000000, -0.0317847300000000 ] - [ 0.0002896500000000, 0.0000000000000000, -0.0002202300000000 ] - [ 0.0000476600000000, 0.0000000000000000, -0.0005129100000000 ] - [ 0.0002615800000000, 0.0000000000000000, -0.0002021700000000 ] - [ 0.0003754900000000, 0.0000000000000000, 0.0004467100000000 ] - [ 0.0002154400000000, 0.0000000000000000, 0.0004919400000000 ] - [ 0.0003081900000000, 0.0000000000000000, 0.0002424800000000 ] - [ 0.0002318200000000, 0.0000000000000000, 0.0002460400000000 ] - [ -0.0007048300000000, -0.0031066900000000, -0.0044934400000000 ] - [ 0.0002408800000000, 0.0004141300000000, -0.0000470300000000 ] - [ 0.0002706100000000, 0.0005883100000000, 0.0000961400000000 ] - [ 0.0002279500000000, 0.0004375800000000, -0.0000395400000000 ] - [ -0.0004724700000000, -0.0003826300000000, -0.0011593000000000 ] - [ -0.0001704500000000, 0.0004081000000000, -0.0000798100000000 ] - [ -0.0002435000000000, 0.0005603900000000, -0.0001034400000000 ] - [ -0.0001941000000000, 0.0004394800000000, -0.0000669300000000 ] - [ -0.0141241100000000, 0.0000000000000000, 0.0479473400000000 ] - [ -0.0000388100000000, 0.0000000000000000, 0.0000222900000000 ] - [ -0.0001156400000000, 0.0000000000000000, 0.0001867000000000 ] - [ -0.0000593600000000, 0.0000000000000000, -0.0000275500000000 ] - [ -0.0003068700000000, 0.0000249400000000, -0.0002127600000000 ] - [ -0.0000668600000000, 0.0000910300000000, -0.0002883000000000 ] - [ -0.0003068700000000, -0.0000249400000000, -0.0002127600000000 ] - [ -0.0000668600000000, -0.0000910300000000, -0.0002883000000000 ] - [ 0.0001639900000000, -0.0004519700000000, 0.0000208400000000 ] - [ 0.0002396100000000, -0.0004602700000000, -0.0000082800000000 ] - [ 0.0001623900000000, -0.0004692900000000, -0.0000390200000000 ] - [ 0.0002814600000000, -0.0004459600000000, -0.0001593100000000 ] - [ -0.0001052600000000, -0.0000313200000000, 0.0003735300000000 ] - [ 0.0001183600000000, -0.0000544100000000, 0.0001536400000000 ] - [ -0.0001052600000000, 0.0000313200000000, 0.0003735300000000 ] - [ 0.0001183600000000, 0.0000544100000000, 0.0001536400000000 ] - [ 0.0003966700000000, -0.0001491800000000, 0.0004933100000000 ] - [ -0.0002977000000000, 0.0003572900000000, 0.0001593500000000 ] - [ -0.0002233000000000, 0.0005377800000000, 0.0001142100000000 ] - [ -0.0002133000000000, 0.0004391700000000, 0.0000792200000000 ] - [ 0.0000569900000000, 0.0000000000000000, -0.0001762600000000 ] - [ -0.0002078400000000, 0.0000000000000000, -0.0001771400000000 ] - [ -0.0000766100000000, 0.0000000000000000, -0.0000046300000000 ] - [ -0.0000952000000000, 0.0000000000000000, -0.0000042300000000 ] - [ 0.0001377900000000, 0.0000000000000000, -0.0008517500000000 ] - [ 0.0002675700000000, 0.0000000000000000, -0.0004346900000000 ] - [ 0.0002096500000000, 0.0000000000000000, -0.0004459900000000 ] - [ 0.0002620900000000, 0.0000000000000000, -0.0003969000000000 ] - [ 0.0001530500000000, 0.0000000000000000, 0.0004343400000000 ] - [ 0.0027691600000000, 0.0000000000000000, -0.0009775100000000 ] - [ 0.0002279700000000, 0.0000000000000000, 0.0004007200000000 ] - [ 0.0003495800000000, 0.0000000000000000, 0.0004449300000000 ] - [ 0.0002706100000000, -0.0005883100000000, 0.0000961400000000 ] - [ 0.0002279500000000, -0.0004375800000000, -0.0000395400000000 ] - [ -0.0007048300000000, 0.0031066900000000, -0.0044934400000000 ] - [ 0.0002408800000000, -0.0004141300000000, -0.0000470300000000 ] - [ -0.0004724700000000, 0.0003826300000000, -0.0011593000000000 ] - [ -0.0001704500000000, -0.0004081000000000, -0.0000798100000000 ] - [ -0.0002435000000000, -0.0005603900000000, -0.0001034400000000 ] - [ -0.0001941000000000, -0.0004394800000000, -0.0000669300000000 ] - [ 0.0000279700000000, 0.0000747700000000, -0.0006706000000000 ] - [ 0.0000716600000000, 0.0000033500000000, -0.0000909100000000 ] - [ 0.0000279700000000, -0.0000747700000000, -0.0006706000000000 ] - [ 0.0000716600000000, -0.0000033500000000, -0.0000909100000000 ] - [ 0.0003966700000000, 0.0001491800000000, 0.0004933100000000 ] - [ -0.0002977000000000, -0.0003572900000000, 0.0001593500000000 ] - [ -0.0002233000000000, -0.0005377800000000, 0.0001142100000000 ] - [ -0.0002133000000000, -0.0004391700000000, 0.0000792200000000 ] - [ -0.0001532600000000, 0.0001627700000000, 0.0001891800000000 ] - [ -0.0002319600000000, 0.0000061700000000, 0.0003613000000000 ] - [ -0.0001532600000000, -0.0001627700000000, 0.0001891800000000 ] - [ -0.0002319600000000, -0.0000061700000000, 0.0003613000000000 ] - [ 0.0001623900000000, 0.0004692900000000, -0.0000390200000000 ] - [ 0.0002814600000000, 0.0004459600000000, -0.0001593100000000 ] - [ 0.0001639900000000, 0.0004519700000000, 0.0000208400000000 ] - [ 0.0002396100000000, 0.0004602700000000, -0.0000082800000000 ]- atom: 61 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0012178500000000, 0.0000000000000000, -0.0007982000000000 ] - [ -0.0002485900000000, 0.0000000000000000, -0.0000652800000000 ] - [ 0.0002676400000000, 0.0000000000000000, -0.0000551800000000 ] - [ -0.0001072000000000, 0.0000000000000000, -0.0000419200000000 ] - [ -0.0000508600000000, 0.0000000000000000, -0.0000927700000000 ] - [ 0.0007289500000000, 0.0000000000000000, -0.0002218200000000 ] - [ 0.0000515100000000, 0.0000000000000000, -0.0001145400000000 ] - [ 0.0003847000000000, 0.0000000000000000, -0.0001271800000000 ] - [ 0.0000271400000000, 0.0000977400000000, 0.0001547700000000 ] - [ -0.0003535600000000, -0.0000234300000000, 0.0001095600000000 ] - [ 0.0000271400000000, -0.0000977400000000, 0.0001547700000000 ] - [ -0.0003535600000000, 0.0000234300000000, 0.0001095600000000 ] - [ 0.0023727700000000, 0.0000000000000000, 0.0003433000000000 ] - [ -0.0006717000000000, 0.0000000000000000, 0.0002013600000000 ] - [ 0.0001977300000000, 0.0000000000000000, 0.0001227100000000 ] - [ 0.0001106000000000, 0.0000000000000000, 0.0001226000000000 ] - [ -0.0001191400000000, 0.0000000000000000, -0.0000562800000000 ] - [ -0.0000182100000000, 0.0000000000000000, 0.0004070800000000 ] - [ -0.0000184700000000, 0.0000000000000000, 0.0000168100000000 ] - [ 0.0001096800000000, 0.0000000000000000, 0.0000835900000000 ] - [ -0.0003470100000000, 0.0000232300000000, 0.0000266100000000 ] - [ 0.0009220600000000, 0.0003157200000000, 0.0001745000000000 ] - [ -0.0003470100000000, -0.0000232300000000, 0.0000266100000000 ] - [ 0.0009220600000000, -0.0003157200000000, 0.0001745000000000 ] - [ -0.0004585300000000, 0.0001344400000000, -0.0001616200000000 ] - [ -0.0001193500000000, -0.0004273000000000, 0.0001902100000000 ] - [ -0.0004585300000000, -0.0001344400000000, -0.0001616200000000 ] - [ -0.0001193500000000, 0.0004273000000000, 0.0001902100000000 ] - [ -0.0002055600000000, 0.0001277700000000, 0.0000500600000000 ] - [ -0.0002533500000000, -0.0002462600000000, -0.0003958900000000 ] - [ -0.0002055600000000, -0.0001277700000000, 0.0000500600000000 ] - [ -0.0002533500000000, 0.0002462600000000, -0.0003958900000000 ] - [ -0.0008840100000000, 0.0000000000000000, 0.0001811600000000 ] - [ 0.0428344000000000, 0.0000000000000000, -0.0043399200000000 ] - [ -0.0005533600000000, 0.0000000000000000, 0.0000990900000000 ] - [ 0.0002376300000000, 0.0000000000000000, 0.0004274700000000 ] - [ -0.0004700400000000, 0.0000000000000000, 0.0002038900000000 ] - [ -0.0005687200000000, 0.0000000000000000, -0.0001783000000000 ] - [ -0.0002978500000000, 0.0000000000000000, -0.0001008000000000 ] - [ -0.0003280900000000, 0.0000000000000000, -0.0001952200000000 ] - [ 0.0006697500000000, 0.0006256900000000, -0.0004579700000000 ] - [ -0.0000819900000000, -0.0001784400000000, -0.0000358700000000 ] - [ 0.0006697500000000, -0.0006256900000000, -0.0004579700000000 ] - [ -0.0000819900000000, 0.0001784400000000, -0.0000358700000000 ] - [ 0.0000664800000000, 0.0000271900000000, 0.0001717600000000 ] - [ 0.0003899900000000, -0.0000457000000000, 0.0000901700000000 ] - [ 0.0000664800000000, -0.0000271900000000, 0.0001717600000000 ] - [ 0.0003899900000000, 0.0000457000000000, 0.0000901700000000 ] - [ 0.0002680600000000, 0.0001259800000000, 0.0002308600000000 ] - [ 0.0004839700000000, 0.0006132900000000, -0.0000665400000000 ] - [ 0.0001818400000000, 0.0005952600000000, 0.0000309700000000 ] - [ 0.0002777000000000, 0.0003466800000000, -0.0001144400000000 ] - [ -0.0002804300000000, 0.0003883200000000, -0.0000863100000000 ] - [ -0.0001042400000000, 0.0004643900000000, -0.0000375200000000 ] - [ -0.0002188900000000, 0.0006826400000000, -0.0006195600000000 ] - [ -0.0000377400000000, 0.0004117300000000, -0.0000438600000000 ] - [ -0.0000492500000000, -0.0004456500000000, 0.0000106800000000 ] - [ 0.0002541200000000, 0.0001522700000000, -0.0002286900000000 ] - [ -0.0000492500000000, 0.0004456500000000, 0.0000106800000000 ] - [ 0.0002541200000000, -0.0001522700000000, -0.0002286900000000 ] - [ -0.0578601500000000, 0.0000000000000000, 0.0050246600000000 ] - [ 0.0002278400000000, 0.0000000000000000, -0.0003642900000000 ] - [ -0.0006168600000000, 0.0000000000000000, -0.0004064400000000 ] - [ 0.0000083800000000, 0.0000000000000000, -0.0003582700000000 ] - [ 0.0003474500000000, -0.0004355700000000, 0.0000501600000000 ] - [ -0.0000096600000000, -0.0004490300000000, 0.0000365700000000 ] - [ 0.0003182900000000, -0.0004728100000000, 0.0000314100000000 ] - [ 0.0000804400000000, -0.0003940100000000, 0.0001011600000000 ] - [ 0.0004273500000000, 0.0000000000000000, 0.0001406800000000 ] - [ 0.0027084900000000, 0.0000000000000000, -0.0024818100000000 ] - [ 0.0001786100000000, 0.0000000000000000, 0.0000665700000000 ] - [ -0.0000260100000000, 0.0000000000000000, -0.0000544800000000 ] - [ -0.0000547600000000, 0.0003707000000000, 0.0000782200000000 ] - [ -0.0004266800000000, 0.0006134300000000, -0.0000460300000000 ] - [ 0.0001876900000000, 0.0005539300000000, 0.0000126100000000 ] - [ 0.0033662800000000, -0.0020303700000000, 0.0011719600000000 ] - [ 0.0000538500000000, -0.0000158300000000, 0.0000629600000000 ] - [ -0.0002388700000000, 0.0000372800000000, 0.0001418500000000 ] - [ 0.0000538500000000, 0.0000158300000000, 0.0000629600000000 ] - [ -0.0002388700000000, -0.0000372800000000, 0.0001418500000000 ] - [ 0.0003907500000000, -0.0000455300000000, -0.0003589200000000 ] - [ 0.0001521700000000, 0.0000390900000000, -0.0003359900000000 ] - [ 0.0003907500000000, 0.0000455300000000, -0.0003589200000000 ] - [ 0.0001521700000000, -0.0000390900000000, -0.0003359900000000 ] - [ 0.0005952400000000, 0.0000188500000000, 0.0003596600000000 ] - [ -0.0002909800000000, -0.0001225800000000, 0.0003998600000000 ] - [ 0.0005952400000000, -0.0000188500000000, 0.0003596600000000 ] - [ -0.0002909800000000, 0.0001225800000000, 0.0003998600000000 ] - [ 0.0002680600000000, -0.0001259800000000, 0.0002308600000000 ] - [ 0.0004839700000000, -0.0006132900000000, -0.0000665400000000 ] - [ 0.0001818400000000, -0.0005952600000000, 0.0000309700000000 ] - [ 0.0002777000000000, -0.0003466800000000, -0.0001144400000000 ] - [ -0.0002188900000000, -0.0006826400000000, -0.0006195600000000 ] - [ -0.0000377400000000, -0.0004117300000000, -0.0000438600000000 ] - [ -0.0002804300000000, -0.0003883200000000, -0.0000863100000000 ] - [ -0.0001042400000000, -0.0004643900000000, -0.0000375200000000 ] - [ -0.0000362900000000, 0.0000000000000000, -0.0001559500000000 ] - [ 0.0002311900000000, 0.0000000000000000, -0.0000270400000000 ] - [ 0.0000093800000000, 0.0000000000000000, -0.0000849200000000 ] - [ 0.0001402700000000, 0.0000000000000000, -0.0000321800000000 ] - [ 0.0001876900000000, -0.0005539300000000, 0.0000126100000000 ] - [ 0.0033662800000000, 0.0020303700000000, 0.0011719600000000 ] - [ -0.0000547600000000, -0.0003707000000000, 0.0000782200000000 ] - [ -0.0004266800000000, -0.0006134300000000, -0.0000460300000000 ] - [ -0.0000723300000000, 0.0000000000000000, 0.0002854400000000 ] - [ -0.0000733800000000, 0.0000000000000000, 0.0004736500000000 ] - [ -0.0002138900000000, 0.0000000000000000, 0.0003566500000000 ] - [ -0.0002146900000000, 0.0000000000000000, 0.0004013300000000 ] - [ 0.0003474500000000, 0.0004355700000000, 0.0000501600000000 ] - [ -0.0000096600000000, 0.0004490300000000, 0.0000365700000000 ] - [ 0.0003182900000000, 0.0004728100000000, 0.0000314100000000 ] - [ 0.0000804400000000, 0.0003940100000000, 0.0001011600000000 ]- atom: 61 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0011045900000000, 0.0000000000000000, 0.0007027700000000 ] - [ 0.0003738400000000, 0.0000000000000000, -0.0000384600000000 ] - [ -0.0001453500000000, 0.0000000000000000, -0.0000491500000000 ] - [ 0.0002314700000000, 0.0000000000000000, -0.0000623500000000 ] - [ 0.0004481500000000, 0.0000000000000000, -0.0001258000000000 ] - [ -0.0003329500000000, 0.0000000000000000, 0.0000073900000000 ] - [ 0.0003452800000000, 0.0000000000000000, -0.0001034900000000 ] - [ 0.0000111900000000, 0.0000000000000000, -0.0000908100000000 ] - [ -0.0004249900000000, -0.0000978300000000, 0.0000633700000000 ] - [ -0.0000420900000000, 0.0000233800000000, 0.0001086300000000 ] - [ -0.0004249900000000, 0.0000978300000000, 0.0000633700000000 ] - [ -0.0000420900000000, -0.0000233800000000, 0.0001086300000000 ] - [ -0.0021311400000000, 0.0000000000000000, -0.0001381000000000 ] - [ 0.0010705100000000, 0.0000000000000000, 0.0000164500000000 ] - [ 0.0001966100000000, 0.0000000000000000, 0.0000951100000000 ] - [ 0.0002850900000000, 0.0000000000000000, 0.0000949400000000 ] - [ 0.0002428000000000, 0.0000000000000000, 0.0001619000000000 ] - [ 0.0001430900000000, 0.0000000000000000, -0.0003036300000000 ] - [ 0.0001418200000000, 0.0000000000000000, 0.0000877000000000 ] - [ 0.0000145700000000, 0.0000000000000000, 0.0000208600000000 ] - [ 0.0002251100000000, -0.0000239100000000, 0.0000773600000000 ] - [ -0.0010499400000000, -0.0003093900000000, -0.0000686700000000 ] - [ 0.0002251100000000, 0.0000239100000000, 0.0000773600000000 ] - [ -0.0010499400000000, 0.0003093900000000, -0.0000686700000000 ] - [ 0.0000643900000000, -0.0001358800000000, -0.0000552800000000 ] - [ -0.0002739200000000, 0.0004288600000000, -0.0004084300000000 ] - [ 0.0000643900000000, 0.0001358800000000, -0.0000552800000000 ] - [ -0.0002739200000000, -0.0004288600000000, -0.0004084300000000 ] - [ 0.0000814400000000, -0.0001287900000000, -0.0001555700000000 ] - [ 0.0001309500000000, 0.0002465200000000, 0.0002917800000000 ] - [ 0.0000814400000000, 0.0001287900000000, -0.0001555700000000 ] - [ 0.0001309500000000, -0.0002465200000000, 0.0002917800000000 ] - [ 0.0003553000000000, 0.0000000000000000, 0.0001444000000000 ] - [ -0.0413403000000000, 0.0000000000000000, 0.0044448900000000 ] - [ 0.0000222800000000, 0.0000000000000000, 0.0002282100000000 ] - [ -0.0007719700000000, 0.0000000000000000, -0.0001020200000000 ] - [ -0.0000645600000000, 0.0000000000000000, -0.0005316000000000 ] - [ 0.0000376400000000, 0.0000000000000000, -0.0001474100000000 ] - [ -0.0002346500000000, 0.0000000000000000, -0.0002244600000000 ] - [ -0.0002025700000000, 0.0000000000000000, -0.0001315600000000 ] - [ -0.0001427700000000, -0.0006290200000000, 0.0001338800000000 ] - [ 0.0006170800000000, 0.0001783800000000, -0.0002890600000000 ] - [ -0.0001427700000000, 0.0006290200000000, 0.0001338800000000 ] - [ 0.0006170800000000, -0.0001783800000000, -0.0002890600000000 ] - [ 0.0004662800000000, -0.0000271800000000, 0.0001534200000000 ] - [ 0.0001438000000000, 0.0000472300000000, 0.0002355300000000 ] - [ 0.0004662800000000, 0.0000271800000000, 0.0001534200000000 ] - [ 0.0001438000000000, -0.0000472300000000, 0.0002355300000000 ] - [ 0.0001514600000000, 0.0007465200000000, -0.0003401800000000 ] - [ -0.0000675800000000, 0.0002568100000000, -0.0000405800000000 ] - [ 0.0002370700000000, 0.0002747200000000, -0.0001383500000000 ] - [ 0.0001395100000000, 0.0005236200000000, 0.0000072200000000 ] - [ -0.0001368100000000, 0.0004825000000000, -0.0000208000000000 ] - [ -0.0003143600000000, 0.0004070700000000, -0.0000692000000000 ] - [ -0.0001955000000000, 0.0001877700000000, 0.0005144100000000 ] - [ -0.0003808600000000, 0.0004594200000000, -0.0000629800000000 ] - [ -0.0000918500000000, 0.0004489400000000, -0.0001216800000000 ] - [ -0.0003972600000000, -0.0001524900000000, 0.0001177800000000 ] - [ -0.0000918500000000, -0.0004489400000000, -0.0001216800000000 ] - [ -0.0003972600000000, 0.0001524900000000, 0.0001177800000000 ] - [ 0.0554109800000000, 0.0000000000000000, -0.0055644300000000 ] - [ -0.0007071700000000, 0.0000000000000000, -0.0003859200000000 ] - [ 0.0001410400000000, 0.0000000000000000, -0.0003435700000000 ] - [ -0.0004871500000000, 0.0000000000000000, -0.0003918000000000 ] - [ 0.0000699600000000, -0.0004350700000000, 0.0000568100000000 ] - [ 0.0004269400000000, -0.0004204800000000, 0.0000713400000000 ] - [ 0.0000992300000000, -0.0003976600000000, 0.0000756200000000 ] - [ 0.0003375700000000, -0.0004771000000000, 0.0000057700000000 ] - [ -0.0002876400000000, 0.0000000000000000, -0.0000324000000000 ] - [ -0.0025397800000000, 0.0000000000000000, 0.0025674700000000 ] - [ -0.0000363100000000, 0.0000000000000000, 0.0000429700000000 ] - [ 0.0001683400000000, 0.0000000000000000, 0.0001650200000000 ] - [ -0.0003638500000000, 0.0005010200000000, 0.0000283400000000 ] - [ 0.0000085900000000, 0.0002563200000000, 0.0001532000000000 ] - [ -0.0006088500000000, 0.0003149400000000, 0.0000953500000000 ] - [ -0.0037435800000000, 0.0028679300000000, -0.0010503600000000 ] - [ -0.0001964400000000, 0.0000159800000000, 0.0000475800000000 ] - [ 0.0000961100000000, -0.0000378200000000, -0.0000317700000000 ] - [ -0.0001964400000000, -0.0000159800000000, 0.0000475800000000 ] - [ 0.0000961100000000, 0.0000378200000000, -0.0000317700000000 ] - [ 0.0000863600000000, 0.0000457200000000, -0.0003918900000000 ] - [ 0.0003239600000000, -0.0000392900000000, -0.0004146000000000 ] - [ 0.0000863600000000, -0.0000457200000000, -0.0003918900000000 ] - [ 0.0003239600000000, 0.0000392900000000, -0.0004146000000000 ] - [ -0.0001198600000000, -0.0000187400000000, 0.0003902100000000 ] - [ 0.0007719600000000, 0.0001199000000000, 0.0003515800000000 ] - [ -0.0001198600000000, 0.0000187400000000, 0.0003902100000000 ] - [ 0.0007719600000000, -0.0001199000000000, 0.0003515800000000 ] - [ 0.0001514600000000, -0.0007465200000000, -0.0003401800000000 ] - [ -0.0000675800000000, -0.0002568100000000, -0.0000405800000000 ] - [ 0.0002370700000000, -0.0002747200000000, -0.0001383500000000 ] - [ 0.0001395100000000, -0.0005236200000000, 0.0000072200000000 ] - [ -0.0001955000000000, -0.0001877700000000, 0.0005144100000000 ] - [ -0.0003808600000000, -0.0004594200000000, -0.0000629800000000 ] - [ -0.0001368100000000, -0.0004825000000000, -0.0000208000000000 ] - [ -0.0003143600000000, -0.0004070700000000, -0.0000692000000000 ] - [ 0.0001801800000000, 0.0000000000000000, 0.0000472500000000 ] - [ -0.0000894200000000, 0.0000000000000000, -0.0000832000000000 ] - [ 0.0001332500000000, 0.0000000000000000, -0.0000255300000000 ] - [ 0.0000014600000000, 0.0000000000000000, -0.0000779000000000 ] - [ -0.0006088500000000, -0.0003149400000000, 0.0000953500000000 ] - [ -0.0037435800000000, -0.0028679300000000, -0.0010503600000000 ] - [ -0.0003638500000000, -0.0005010200000000, 0.0000283400000000 ] - [ 0.0000085900000000, -0.0002563200000000, 0.0001532000000000 ] - [ -0.0004033600000000, 0.0000000000000000, 0.0004662500000000 ] - [ -0.0004047700000000, 0.0000000000000000, 0.0002768200000000 ] - [ -0.0002627600000000, 0.0000000000000000, 0.0003940900000000 ] - [ -0.0002629500000000, 0.0000000000000000, 0.0003495500000000 ] - [ 0.0000699600000000, 0.0004350700000000, 0.0000568100000000 ] - [ 0.0004269400000000, 0.0004204800000000, 0.0000713400000000 ] - [ 0.0000992300000000, 0.0003976600000000, 0.0000756200000000 ] - [ 0.0003375700000000, 0.0004771000000000, 0.0000057700000000 ]- atom: 61 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000606900000000, 0.0004451600000000, -0.0000477100000000 ] - [ 0.0000623000000000, 0.0000279600000000, -0.0000526500000000 ] - [ 0.0000618900000000, -0.0002391100000000, -0.0000524800000000 ] - [ 0.0000620800000000, -0.0000296700000000, -0.0000527400000000 ] - [ 0.0001982200000000, 0.0000267400000000, -0.0001096000000000 ] - [ 0.0001978500000000, 0.0002381900000000, -0.0001091200000000 ] - [ 0.0001981800000000, -0.0000264200000000, -0.0001095600000000 ] - [ 0.0001978700000000, -0.0001245100000000, -0.0001095700000000 ] - [ -0.0001829900000000, -0.0000147000000000, 0.0001062800000000 ] - [ -0.0002100900000000, -0.0000002000000000, 0.0001082700000000 ] - [ -0.0002133300000000, -0.0000149800000000, 0.0001126900000000 ] - [ -0.0001856000000000, -0.0000003200000000, 0.0001107000000000 ] - [ 0.0002027200000000, 0.0000549100000000, 0.0001102700000000 ] - [ 0.0001983800000000, 0.0002563200000000, 0.0001091900000000 ] - [ 0.0001974000000000, -0.0001606400000000, 0.0001090200000000 ] - [ 0.0001971700000000, -0.0000991300000000, 0.0001091200000000 ] - [ 0.0000621100000000, 0.0000709600000000, 0.0000527500000000 ] - [ 0.0000622600000000, 0.0000423200000000, 0.0000520800000000 ] - [ 0.0000620900000000, -0.0000548500000000, 0.0000527000000000 ] - [ 0.0000618800000000, -0.0000556900000000, 0.0000526400000000 ] - [ -0.0000788400000000, 0.0000010700000000, 0.0000430800000000 ] - [ -0.0000465100000000, -0.0005653700000000, -0.0002678100000000 ] - [ -0.0000445900000000, 0.0000015500000000, 0.0000620000000000 ] - [ -0.0000744900000000, -0.0005881600000000, 0.0003783900000000 ] - [ -0.0001141800000000, -0.0000063800000000, -0.0000940500000000 ] - [ -0.0003590700000000, -0.0000678300000000, 0.0000314900000000 ] - [ -0.0002800400000000, -0.0000063700000000, -0.0001245000000000 ] - [ -0.0000360100000000, -0.0000692400000000, -0.0002505100000000 ] - [ 0.0000223800000000, -0.0000165800000000, -0.0000954500000000 ] - [ -0.0001778900000000, -0.0000792600000000, -0.0001861400000000 ] - [ -0.0001460700000000, -0.0000163800000000, -0.0000100300000000 ] - [ 0.0000542300000000, -0.0000798500000000, 0.0000811400000000 ] - [ -0.0002664500000000, 0.0000804000000000, 0.0001627300000000 ] - [ -0.0003383200000000, 0.0006365300000000, 0.0001709600000000 ] - [ -0.0002659300000000, -0.0000900100000000, 0.0001631600000000 ] - [ -0.0002676900000000, -0.0003628000000000, 0.0001625600000000 ] - [ -0.0002664100000000, 0.0004808300000000, -0.0001628700000000 ] - [ -0.0002662600000000, 0.0000622900000000, -0.0001626200000000 ] - [ -0.0002658000000000, -0.0002415900000000, -0.0001625000000000 ] - [ -0.0002663900000000, -0.0000581100000000, -0.0001628100000000 ] - [ 0.0007458200000000, -0.0002339500000000, 0.0001097700000000 ] - [ 0.0002437600000000, 0.0000145000000000, -0.0000514600000000 ] - [ -0.0002105400000000, -0.0002337700000000, -0.0004348500000000 ] - [ 0.0002901600000000, 0.0000142000000000, -0.0002735500000000 ] - [ 0.0003156400000000, -0.0000002800000000, 0.0001518700000000 ] - [ 0.0002151200000000, 0.0000192500000000, 0.0000259300000000 ] - [ 0.0002173000000000, -0.0000007200000000, 0.0001728400000000 ] - [ 0.0003175000000000, 0.0000175700000000, 0.0002983600000000 ] - [ 0.0000753700000000, 0.0003395100000000, -0.0001575300000000 ] - [ 0.0002098100000000, 0.0003864400000000, -0.0000791400000000 ] - [ 0.0003090600000000, 0.0005721100000000, 0.0000204600000000 ] - [ 0.0001970600000000, 0.0004791200000000, -0.0000269700000000 ] - [ -0.0002772000000000, 0.0005777900000000, 0.0000291400000000 ] - [ -0.0001962300000000, 0.0004764200000000, -0.0000390600000000 ] - [ 0.0000616000000000, 0.0003865700000000, -0.0004535700000000 ] - [ -0.0002216200000000, 0.0003969700000000, -0.0000744900000000 ] - [ -0.0002741700000000, 0.0000705700000000, -0.0000794200000000 ] - [ 0.0000389700000000, 0.0000345800000000, -0.0001468800000000 ] - [ 0.0001317500000000, 0.0000711400000000, -0.0000316600000000 ] - [ -0.0001820400000000, 0.0000349600000000, 0.0000350400000000 ] - [ -0.0001692300000000, -0.0019863700000000, -0.0003922200000000 ] - [ -0.0002398200000000, -0.0000268300000000, -0.0003726200000000 ] - [ -0.0002391500000000, 0.0002308300000000, -0.0003726300000000 ] - [ -0.0002401200000000, 0.0000285600000000, -0.0003725300000000 ] - [ 0.0002180900000000, -0.0004554400000000, 0.0000504700000000 ] - [ 0.0002079500000000, -0.0005147400000000, 0.0000388300000000 ] - [ 0.0001985800000000, -0.0004176900000000, 0.0000580000000000 ] - [ 0.0002218800000000, -0.0003721400000000, 0.0000564100000000 ] - [ 0.0000710300000000, -0.0000410600000000, 0.0000555300000000 ] - [ 0.0000661400000000, -0.0005505000000000, 0.0000591600000000 ] - [ 0.0000711900000000, 0.0000381900000000, 0.0000555500000000 ] - [ 0.0000715000000000, 0.0001134100000000, 0.0000557800000000 ] - [ -0.0002467900000000, 0.0004964300000000, 0.0000413000000000 ] - [ -0.0001695900000000, 0.0006633800000000, -0.0000148700000000 ] - [ -0.0001787800000000, 0.0003830400000000, 0.0000665500000000 ] - [ -0.0021152300000000, 0.0012926100000000, -0.0006371700000000 ] - [ -0.0000844800000000, -0.0000003000000000, 0.0000620600000000 ] - [ -0.0000193200000000, 0.0000177500000000, 0.0002195100000000 ] - [ -0.0000582200000000, -0.0000001900000000, 0.0000494300000000 ] - [ -0.0001230000000000, 0.0000182500000000, -0.0001074500000000 ] - [ 0.0001937900000000, 0.0000047800000000, -0.0003711700000000 ] - [ 0.0002789900000000, -0.0000045100000000, -0.0003416800000000 ] - [ 0.0002849600000000, 0.0000048600000000, -0.0003744800000000 ] - [ 0.0002002600000000, -0.0000041700000000, -0.0004040400000000 ] - [ 0.0002579500000000, -0.0000019500000000, 0.0003561700000000 ] - [ 0.0001184100000000, 0.0003637700000000, 0.0000803400000000 ] - [ 0.0002205000000000, -0.0000018100000000, 0.0003886600000000 ] - [ 0.0003614600000000, 0.0003603800000000, 0.0006619600000000 ] - [ 0.0003417700000000, -0.0005332300000000, 0.0000496600000000 ] - [ 0.0002062100000000, -0.0004858600000000, -0.0000284300000000 ] - [ 0.0001075600000000, -0.0003010200000000, -0.0001277500000000 ] - [ 0.0002197000000000, -0.0003940700000000, -0.0000804700000000 ] - [ -0.0004795900000000, -0.0004855900000000, 0.0003488600000000 ] - [ -0.0001954700000000, -0.0004760000000000, -0.0000329800000000 ] - [ -0.0001399500000000, -0.0002953200000000, -0.0001362800000000 ] - [ -0.0002208700000000, -0.0003967200000000, -0.0000683200000000 ] - [ 0.0000712100000000, -0.0001407100000000, -0.0000554300000000 ] - [ 0.0000711400000000, -0.0000207400000000, -0.0000557000000000 ] - [ 0.0000711700000000, 0.0000705200000000, -0.0000558200000000 ] - [ 0.0000712300000000, 0.0000206900000000, -0.0000557200000000 ] - [ -0.0002385600000000, -0.0004898600000000, 0.0000407400000000 ] - [ 0.0016962400000000, 0.0004152900000000, 0.0007441100000000 ] - [ -0.0001704900000000, -0.0003770800000000, 0.0000656000000000 ] - [ -0.0002462100000000, -0.0002089700000000, 0.0001224800000000 ] - [ -0.0002396200000000, -0.0000746100000000, 0.0003729300000000 ] - [ -0.0002396500000000, -0.0000746900000000, 0.0003728100000000 ] - [ -0.0002399900000000, 0.0000493400000000, 0.0003727700000000 ] - [ -0.0002394800000000, 0.0000492900000000, 0.0003727900000000 ] - [ 0.0001985500000000, 0.0004172400000000, 0.0000570500000000 ] - [ 0.0002087000000000, 0.0003569200000000, 0.0000691200000000 ] - [ 0.0002182100000000, 0.0004553600000000, 0.0000492900000000 ] - [ 0.0001953800000000, 0.0005011800000000, 0.0000505300000000 ]- atom: 61 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0003935000000000, 0.0000000000000000, 0.0039726000000000 ] - [ 0.0000837800000000, 0.0000000000000000, -0.0000560400000000 ] - [ 0.0000666700000000, 0.0000000000000000, -0.0000658400000000 ] - [ 0.0000614800000000, 0.0000000000000000, -0.0000545900000000 ] - [ 0.0002156500000000, 0.0000000000000000, -0.0001257000000000 ] - [ 0.0000055000000000, 0.0000000000000000, -0.0008843600000000 ] - [ 0.0002009400000000, 0.0000000000000000, -0.0001186300000000 ] - [ 0.0001832800000000, 0.0000000000000000, -0.0001577500000000 ] - [ -0.0002443800000000, -0.0000043200000000, -0.0000404400000000 ] - [ -0.0001894600000000, 0.0000043700000000, 0.0000918700000000 ] - [ -0.0002443800000000, 0.0000043200000000, -0.0000404400000000 ] - [ -0.0001894600000000, -0.0000043700000000, 0.0000918700000000 ] - [ 0.0005566800000000, 0.0000000000000000, 0.0001711200000000 ] - [ 0.0001945800000000, 0.0000000000000000, 0.0003145600000000 ] - [ 0.0002044300000000, 0.0000000000000000, 0.0001555700000000 ] - [ 0.0001755300000000, 0.0000000000000000, 0.0001415100000000 ] - [ 0.0000050200000000, 0.0000000000000000, -0.0000429400000000 ] - [ 0.0001786700000000, 0.0000000000000000, -0.0001602500000000 ] - [ 0.0000502200000000, 0.0000000000000000, 0.0000165500000000 ] - [ 0.0000702600000000, 0.0000000000000000, 0.0000429600000000 ] - [ -0.0000725900000000, 0.0000003200000000, 0.0000619000000000 ] - [ -0.0000315200000000, -0.0003605700000000, 0.0003263800000000 ] - [ -0.0000725900000000, -0.0000003200000000, 0.0000619000000000 ] - [ -0.0000315200000000, 0.0003605700000000, 0.0003263800000000 ] - [ -0.0002412300000000, 0.0000265800000000, -0.0000734900000000 ] - [ -0.0001211200000000, 0.0001032000000000, 0.0000339500000000 ] - [ -0.0002412300000000, -0.0000265800000000, -0.0000734900000000 ] - [ -0.0001211200000000, -0.0001032000000000, 0.0000339500000000 ] - [ 0.0000256200000000, -0.0000480900000000, -0.0000274700000000 ] - [ -0.0001190800000000, -0.0000429400000000, -0.0001283200000000 ] - [ 0.0000256200000000, 0.0000480900000000, -0.0000274700000000 ] - [ -0.0001190800000000, 0.0000429400000000, -0.0001283200000000 ] - [ -0.0002589700000000, 0.0000000000000000, 0.0002174800000000 ] - [ -0.0048500400000000, 0.0000000000000000, 0.0013556400000000 ] - [ -0.0002700000000000, 0.0000000000000000, 0.0001866700000000 ] - [ -0.0002089200000000, 0.0000000000000000, 0.0002895400000000 ] - [ -0.0000548300000000, 0.0000000000000000, -0.0006769500000000 ] - [ -0.0003418400000000, 0.0000000000000000, -0.0002049200000000 ] - [ -0.0002133700000000, 0.0000000000000000, -0.0002485900000000 ] - [ -0.0002772300000000, 0.0000000000000000, -0.0001789200000000 ] - [ 0.0000502300000000, 0.0002544900000000, 0.0000038400000000 ] - [ 0.0002712900000000, 0.0000889600000000, -0.0000315600000000 ] - [ 0.0000502300000000, -0.0002544900000000, 0.0000038400000000 ] - [ 0.0002712900000000, -0.0000889600000000, -0.0000315600000000 ] - [ 0.0002663800000000, 0.0000050800000000, 0.0001358000000000 ] - [ 0.0002988100000000, 0.0001733300000000, -0.0000582900000000 ] - [ 0.0002663800000000, -0.0000050800000000, 0.0001358000000000 ] - [ 0.0002988100000000, -0.0001733300000000, -0.0000582900000000 ] - [ 0.0003878900000000, 0.0003226400000000, -0.0001064800000000 ] - [ 0.0001168200000000, 0.0003546800000000, -0.0001134300000000 ] - [ 0.0002550500000000, 0.0005014000000000, -0.0000571000000000 ] - [ 0.0002049000000000, 0.0004632700000000, -0.0000705000000000 ] - [ -0.0002352200000000, 0.0004822200000000, -0.0000217600000000 ] - [ -0.0002003900000000, 0.0004490300000000, -0.0000486400000000 ] - [ -0.0006424100000000, 0.0002349500000000, 0.0005663100000000 ] - [ -0.0001895700000000, 0.0004437200000000, -0.0000466500000000 ] - [ -0.0000623800000000, 0.0000086400000000, -0.0002276000000000 ] - [ -0.0000008700000000, 0.0000152800000000, -0.0001516900000000 ] - [ -0.0000623800000000, -0.0000086400000000, -0.0002276000000000 ] - [ -0.0000008700000000, -0.0000152800000000, -0.0001516900000000 ] - [ 0.0051108700000000, 0.0000000000000000, -0.0077780200000000 ] - [ -0.0002401800000000, 0.0000000000000000, -0.0003792200000000 ] - [ -0.0002818000000000, 0.0000000000000000, -0.0004332800000000 ] - [ -0.0002344700000000, 0.0000000000000000, -0.0003703600000000 ] - [ 0.0002093300000000, -0.0004362500000000, 0.0000732600000000 ] - [ 0.0001208000000000, -0.0002767000000000, 0.0002888700000000 ] - [ 0.0002075500000000, -0.0004430900000000, 0.0000654900000000 ] - [ 0.0002038000000000, -0.0004633300000000, 0.0001117400000000 ] - [ 0.0000964500000000, 0.0000000000000000, 0.0000054000000000 ] - [ -0.0017668600000000, 0.0000000000000000, 0.0014115000000000 ] - [ 0.0000879000000000, 0.0000000000000000, 0.0000391300000000 ] - [ 0.0000644500000000, 0.0000000000000000, -0.0000043600000000 ] - [ -0.0002127600000000, 0.0004495900000000, 0.0000379900000000 ] - [ -0.0002065800000000, 0.0004917000000000, -0.0000028200000000 ] - [ -0.0002266100000000, 0.0004481300000000, 0.0000302100000000 ] - [ 0.0006811200000000, -0.0003045000000000, -0.0001757900000000 ] - [ -0.0000778100000000, 0.0000019800000000, 0.0000790600000000 ] - [ -0.0000075200000000, 0.0000232800000000, 0.0002511600000000 ] - [ -0.0000778100000000, -0.0000019800000000, 0.0000790600000000 ] - [ -0.0000075200000000, -0.0000232800000000, 0.0002511600000000 ] - [ 0.0002339300000000, -0.0000016300000000, -0.0003253300000000 ] - [ 0.0002119400000000, -0.0000310900000000, -0.0003142500000000 ] - [ 0.0002339300000000, 0.0000016300000000, -0.0003253300000000 ] - [ 0.0002119400000000, 0.0000310900000000, -0.0003142500000000 ] - [ 0.0002352800000000, -0.0000162200000000, 0.0003422300000000 ] - [ 0.0002756800000000, -0.0002908400000000, 0.0003344800000000 ] - [ 0.0002352800000000, 0.0000162200000000, 0.0003422300000000 ] - [ 0.0002756800000000, 0.0002908400000000, 0.0003344800000000 ] - [ 0.0003878900000000, -0.0003226400000000, -0.0001064800000000 ] - [ 0.0001168200000000, -0.0003546800000000, -0.0001134300000000 ] - [ 0.0002550500000000, -0.0005014000000000, -0.0000571000000000 ] - [ 0.0002049000000000, -0.0004632700000000, -0.0000705000000000 ] - [ -0.0006424100000000, -0.0002349500000000, 0.0005663100000000 ] - [ -0.0001895700000000, -0.0004437200000000, -0.0000466500000000 ] - [ -0.0002352200000000, -0.0004822200000000, -0.0000217600000000 ] - [ -0.0002003900000000, -0.0004490300000000, -0.0000486400000000 ] - [ 0.0002208700000000, 0.0000000000000000, 0.0004128900000000 ] - [ 0.0000687600000000, 0.0000000000000000, -0.0000056800000000 ] - [ 0.0000836100000000, 0.0000000000000000, 0.0000055300000000 ] - [ 0.0000748600000000, 0.0000000000000000, -0.0000435400000000 ] - [ -0.0002266100000000, -0.0004481300000000, 0.0000302100000000 ] - [ 0.0006811200000000, 0.0003045000000000, -0.0001757900000000 ] - [ -0.0002127600000000, -0.0004495900000000, 0.0000379900000000 ] - [ -0.0002065800000000, -0.0004917000000000, -0.0000028200000000 ] - [ -0.0003496400000000, 0.0000000000000000, 0.0004334900000000 ] - [ -0.0001598900000000, 0.0000000000000000, 0.0004330200000000 ] - [ -0.0002767800000000, 0.0000000000000000, 0.0003794100000000 ] - [ -0.0002320500000000, 0.0000000000000000, 0.0003794900000000 ] - [ 0.0002093300000000, 0.0004362500000000, 0.0000732600000000 ] - [ 0.0001208000000000, 0.0002767000000000, 0.0002888700000000 ] - [ 0.0002075500000000, 0.0004430900000000, 0.0000654900000000 ] - [ 0.0002038000000000, 0.0004633300000000, 0.0001117400000000 ]- atom: 61 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0005217100000000, 0.0000000000000000, -0.0042758500000000 ] - [ 0.0000356600000000, 0.0000000000000000, -0.0000461600000000 ] - [ 0.0000526500000000, 0.0000000000000000, -0.0000378800000000 ] - [ 0.0000581900000000, 0.0000000000000000, -0.0000487300000000 ] - [ 0.0001879500000000, 0.0000000000000000, -0.0000992800000000 ] - [ 0.0003955000000000, 0.0000000000000000, 0.0006551400000000 ] - [ 0.0002026200000000, 0.0000000000000000, -0.0001059100000000 ] - [ 0.0002197700000000, 0.0000000000000000, -0.0000664700000000 ] - [ -0.0001589000000000, 0.0000035000000000, 0.0002649500000000 ] - [ -0.0002133800000000, -0.0000043200000000, 0.0001328700000000 ] - [ -0.0001589000000000, -0.0000035000000000, 0.0002649500000000 ] - [ -0.0002133800000000, 0.0000043200000000, 0.0001328700000000 ] - [ -0.0001454800000000, 0.0000000000000000, 0.0000589600000000 ] - [ 0.0002093400000000, 0.0000000000000000, -0.0000910300000000 ] - [ 0.0001972500000000, 0.0000000000000000, 0.0000685600000000 ] - [ 0.0002264900000000, 0.0000000000000000, 0.0000826200000000 ] - [ 0.0001129700000000, 0.0000000000000000, 0.0001440900000000 ] - [ -0.0000601600000000, 0.0000000000000000, 0.0002621200000000 ] - [ 0.0000690800000000, 0.0000000000000000, 0.0000869800000000 ] - [ 0.0000487300000000, 0.0000000000000000, 0.0000601600000000 ] - [ -0.0000464800000000, -0.0000004800000000, 0.0000418500000000 ] - [ -0.0000894400000000, 0.0003619600000000, -0.0002205500000000 ] - [ -0.0000464800000000, 0.0000004800000000, 0.0000418500000000 ] - [ -0.0000894400000000, -0.0003619600000000, -0.0002205500000000 ] - [ -0.0001600400000000, -0.0000266900000000, -0.0001502000000000 ] - [ -0.0002804000000000, -0.0001026000000000, -0.0002589000000000 ] - [ -0.0001600400000000, 0.0000266900000000, -0.0001502000000000 ] - [ -0.0002804000000000, 0.0001026000000000, -0.0002589000000000 ] - [ -0.0001447300000000, 0.0000473300000000, -0.0000756800000000 ] - [ -0.0000005600000000, 0.0000434700000000, 0.0000264600000000 ] - [ -0.0001447300000000, -0.0000473300000000, -0.0000756800000000 ] - [ -0.0000005600000000, -0.0000434700000000, 0.0000264600000000 ] - [ -0.0002446200000000, 0.0000000000000000, 0.0000908800000000 ] - [ 0.0042200700000000, 0.0000000000000000, -0.0009990300000000 ] - [ -0.0002330000000000, 0.0000000000000000, 0.0001221200000000 ] - [ -0.0002961600000000, 0.0000000000000000, 0.0000177800000000 ] - [ -0.0004473600000000, 0.0000000000000000, 0.0003713500000000 ] - [ -0.0001619500000000, 0.0000000000000000, -0.0001028100000000 ] - [ -0.0002897800000000, 0.0000000000000000, -0.0000588800000000 ] - [ -0.0002258200000000, 0.0000000000000000, -0.0001294800000000 ] - [ 0.0004533800000000, -0.0002545400000000, -0.0003121000000000 ] - [ 0.0002333600000000, -0.0000889500000000, -0.0002764400000000 ] - [ 0.0004533800000000, 0.0002545400000000, -0.0003121000000000 ] - [ 0.0002333600000000, 0.0000889500000000, -0.0002764400000000 ] - [ 0.0002377500000000, -0.0000049300000000, 0.0001718500000000 ] - [ 0.0002040800000000, -0.0001746600000000, 0.0003667100000000 ] - [ 0.0002377500000000, 0.0000049300000000, 0.0001718500000000 ] - [ 0.0002040800000000, 0.0001746600000000, 0.0003667100000000 ] - [ 0.0000313600000000, 0.0005638800000000, 0.0000005600000000 ] - [ 0.0003014500000000, 0.0005321500000000, 0.0000071300000000 ] - [ 0.0001637700000000, 0.0003856000000000, -0.0000493700000000 ] - [ 0.0002138700000000, 0.0004237700000000, -0.0000357000000000 ] - [ -0.0001832400000000, 0.0004047900000000, -0.0000850300000000 ] - [ -0.0002184300000000, 0.0004378700000000, -0.0000580700000000 ] - [ 0.0002173300000000, 0.0006449900000000, -0.0006634200000000 ] - [ -0.0002292600000000, 0.0004430600000000, -0.0000601300000000 ] - [ -0.0000814700000000, -0.0000081700000000, 0.0001089900000000 ] - [ -0.0001441700000000, -0.0000156400000000, 0.0000337100000000 ] - [ -0.0000814700000000, 0.0000081700000000, 0.0001089900000000 ] - [ -0.0001441700000000, 0.0000156400000000, 0.0000337100000000 ] - [ -0.0054757500000000, 0.0000000000000000, 0.0071748100000000 ] - [ -0.0002621700000000, 0.0000000000000000, -0.0003523100000000 ] - [ -0.0002191000000000, 0.0000000000000000, -0.0002982100000000 ] - [ -0.0002678500000000, 0.0000000000000000, -0.0003612400000000 ] - [ 0.0002094800000000, -0.0004505400000000, 0.0000337300000000 ] - [ 0.0002989300000000, -0.0006115600000000, -0.0001822300000000 ] - [ 0.0002109900000000, -0.0004438500000000, 0.0000414300000000 ] - [ 0.0002149800000000, -0.0004232200000000, -0.0000048300000000 ] - [ 0.0000475500000000, 0.0000000000000000, 0.0001127100000000 ] - [ 0.0019146500000000, 0.0000000000000000, -0.0012945100000000 ] - [ 0.0000563200000000, 0.0000000000000000, 0.0000794400000000 ] - [ 0.0000800200000000, 0.0000000000000000, 0.0001236100000000 ] - [ -0.0002061200000000, 0.0004375100000000, 0.0000687000000000 ] - [ -0.0002117300000000, 0.0003947900000000, 0.0001098600000000 ] - [ -0.0001924900000000, 0.0004386800000000, 0.0000765700000000 ] - [ -0.0011104800000000, 0.0011976900000000, 0.0002774700000000 ] - [ -0.0000667200000000, -0.0000020100000000, 0.0000394800000000 ] - [ -0.0001363900000000, -0.0000228400000000, -0.0001331900000000 ] - [ -0.0000667200000000, 0.0000020100000000, 0.0000394800000000 ] - [ -0.0001363900000000, 0.0000228400000000, -0.0001331900000000 ] - [ 0.0002673100000000, 0.0000015700000000, -0.0004067400000000 ] - [ 0.0002906700000000, 0.0000312100000000, -0.0004183500000000 ] - [ 0.0002673100000000, -0.0000015700000000, -0.0004067400000000 ] - [ 0.0002906700000000, -0.0000312100000000, -0.0004183500000000 ] - [ 0.0002658600000000, 0.0000162100000000, 0.0003897200000000 ] - [ 0.0002270900000000, 0.0002916300000000, 0.0003973500000000 ] - [ 0.0002658600000000, -0.0000162100000000, 0.0003897200000000 ] - [ 0.0002270900000000, -0.0002916300000000, 0.0003973500000000 ] - [ 0.0000313600000000, -0.0005638800000000, 0.0000005600000000 ] - [ 0.0003014500000000, -0.0005321500000000, 0.0000071300000000 ] - [ 0.0001637700000000, -0.0003856000000000, -0.0000493700000000 ] - [ 0.0002138700000000, -0.0004237700000000, -0.0000357000000000 ] - [ 0.0002173300000000, -0.0006449900000000, -0.0006634200000000 ] - [ -0.0002292600000000, -0.0004430600000000, -0.0000601300000000 ] - [ -0.0001832400000000, -0.0004047900000000, -0.0000850300000000 ] - [ -0.0002184300000000, -0.0004378700000000, -0.0000580700000000 ] - [ -0.0000781100000000, 0.0000000000000000, -0.0005330200000000 ] - [ 0.0000755500000000, 0.0000000000000000, -0.0001125200000000 ] - [ 0.0000606600000000, 0.0000000000000000, -0.0001238800000000 ] - [ 0.0000694300000000, 0.0000000000000000, -0.0000745500000000 ] - [ -0.0001924900000000, -0.0004386800000000, 0.0000765700000000 ] - [ -0.0011104800000000, -0.0011976900000000, 0.0002774700000000 ] - [ -0.0002061200000000, -0.0004375100000000, 0.0000687000000000 ] - [ -0.0002117300000000, -0.0003947900000000, 0.0001098600000000 ] - [ -0.0001532200000000, 0.0000000000000000, 0.0002990100000000 ] - [ -0.0003414500000000, 0.0000000000000000, 0.0002989000000000 ] - [ -0.0002251200000000, 0.0000000000000000, 0.0003528500000000 ] - [ -0.0002696200000000, 0.0000000000000000, 0.0003527500000000 ] - [ 0.0002094800000000, 0.0004505400000000, 0.0000337300000000 ] - [ 0.0002989300000000, 0.0006115600000000, -0.0001822300000000 ] - [ 0.0002109900000000, 0.0004438500000000, 0.0000414300000000 ] - [ 0.0002149800000000, 0.0004232200000000, -0.0000048300000000 ]