# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/4b144c58-b192-48b5-8d3a-775127e86a06/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 Rb2Cd3S4 / Pnma (62) / materials id 18556](https://mdr.nims.go.jp/datasets/7fe45444-c64a-473c-9ff9-2ac29bd5fdd3) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 14.121476919999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.512505040000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.568543640000000 ] # c points: - symbol: S # 1 coordinates: [ 0.139036230000000, 0.462613620000000, 0.100697060000000 ] mass: 32.065000 - symbol: S # 2 coordinates: [ 0.360963770000000, 0.537386380000000, 0.600697060000000 ] mass: 32.065000 - symbol: S # 3 coordinates: [ 0.860963770000000, 0.962613620000000, 0.899302940000000 ] mass: 32.065000 - symbol: S # 4 coordinates: [ 0.639036230000000, 0.037386380000000, 0.399302940000000 ] mass: 32.065000 - symbol: S # 5 coordinates: [ 0.860963770000000, 0.537386380000000, 0.899302940000000 ] mass: 32.065000 - symbol: S # 6 coordinates: [ 0.639036230000000, 0.462613620000000, 0.399302940000000 ] mass: 32.065000 - symbol: S # 7 coordinates: [ 0.139036230000000, 0.037386380000000, 0.100697060000000 ] mass: 32.065000 - symbol: S # 8 coordinates: [ 0.360963770000000, 0.962613620000000, 0.600697060000000 ] mass: 32.065000 - symbol: S # 9 coordinates: [ 0.856760540000000, 0.250000000000000, 0.458311970000000 ] mass: 32.065000 - symbol: S # 10 coordinates: [ 0.643239460000000, 0.750000000000000, 0.958311970000000 ] mass: 32.065000 - symbol: S # 11 coordinates: [ 0.143239460000000, 0.750000000000000, 0.541688030000000 ] mass: 32.065000 - symbol: S # 12 coordinates: [ 0.356760540000000, 0.250000000000000, 0.041688030000000 ] mass: 32.065000 - symbol: S # 13 coordinates: [ 0.848292640000000, 0.750000000000000, 0.386908290000000 ] mass: 32.065000 - symbol: S # 14 coordinates: [ 0.348292640000000, 0.750000000000000, 0.113091710000000 ] mass: 32.065000 - symbol: S # 15 coordinates: [ 0.151707360000000, 0.250000000000000, 0.613091710000000 ] mass: 32.065000 - symbol: S # 16 coordinates: [ 0.651707360000000, 0.250000000000000, 0.886908290000000 ] mass: 32.065000 - symbol: Rb # 17 coordinates: [ 0.464138400000000, 0.250000000000000, 0.522652980000000 ] mass: 85.467800 - symbol: Rb # 18 coordinates: [ 0.035861600000000, 0.750000000000000, 0.022652980000000 ] mass: 85.467800 - symbol: Rb # 19 coordinates: [ 0.535861600000000, 0.750000000000000, 0.477347020000000 ] mass: 85.467800 - symbol: Rb # 20 coordinates: [ 0.964138400000000, 0.250000000000000, 0.977347020000000 ] mass: 85.467800 - symbol: Rb # 21 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 85.467800 - symbol: Rb # 22 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 85.467800 - symbol: Rb # 23 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 85.467800 - symbol: Rb # 24 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 85.467800 - symbol: Cd # 25 coordinates: [ 0.253316900000000, 0.406900290000000, 0.817061550000000 ] mass: 112.411000 - symbol: Cd # 26 coordinates: [ 0.246683100000000, 0.593099710000000, 0.317061550000000 ] mass: 112.411000 - symbol: Cd # 27 coordinates: [ 0.746683100000000, 0.906900290000000, 0.182938450000000 ] mass: 112.411000 - symbol: Cd # 28 coordinates: [ 0.753316900000000, 0.093099710000000, 0.682938450000000 ] mass: 112.411000 - symbol: Cd # 29 coordinates: [ 0.746683100000000, 0.593099710000000, 0.182938450000000 ] mass: 112.411000 - symbol: Cd # 30 coordinates: [ 0.753316900000000, 0.406900290000000, 0.682938450000000 ] mass: 112.411000 - symbol: Cd # 31 coordinates: [ 0.253316900000000, 0.093099710000000, 0.817061550000000 ] mass: 112.411000 - symbol: Cd # 32 coordinates: [ 0.246683100000000, 0.906900290000000, 0.317061550000000 ] mass: 112.411000 - symbol: Cd # 33 coordinates: [ 0.705768660000000, 0.250000000000000, 0.245700000000000 ] mass: 112.411000 - symbol: Cd # 34 coordinates: [ 0.794231340000000, 0.750000000000000, 0.745700000000000 ] mass: 112.411000 - symbol: Cd # 35 coordinates: [ 0.294231340000000, 0.750000000000000, 0.754300000000000 ] mass: 112.411000 - symbol: Cd # 36 coordinates: [ 0.205768660000000, 0.250000000000000, 0.254300000000000 ] mass: 112.411000 reciprocal_lattice: # without 2pi - [ 0.070814122748288, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.095124805761805, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.152240748453032 ] # c*unit_cell: lattice: - [ 14.121476919999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.512505040000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.568543640000000 ] # c points: - symbol: S # 1 coordinates: [ 0.139036230000000, 0.462613620000000, 0.100697060000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 2 coordinates: [ 0.360963770000000, 0.537386380000000, 0.600697060000000 ] mass: 32.065000 reduced_to: 2 - symbol: S # 3 coordinates: [ 0.860963770000000, 0.962613620000000, 0.899302940000000 ] mass: 32.065000 reduced_to: 3 - symbol: S # 4 coordinates: [ 0.639036230000000, 0.037386380000000, 0.399302940000000 ] mass: 32.065000 reduced_to: 4 - symbol: S # 5 coordinates: [ 0.860963770000000, 0.537386380000000, 0.899302940000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 6 coordinates: [ 0.639036230000000, 0.462613620000000, 0.399302940000000 ] mass: 32.065000 reduced_to: 6 - symbol: S # 7 coordinates: [ 0.139036230000000, 0.037386380000000, 0.100697060000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 8 coordinates: [ 0.360963770000000, 0.962613620000000, 0.600697060000000 ] mass: 32.065000 reduced_to: 8 - symbol: S # 9 coordinates: [ 0.856760540000000, 0.250000000000000, 0.458311970000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 10 coordinates: [ 0.643239460000000, 0.750000000000000, 0.958311970000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 11 coordinates: [ 0.143239460000000, 0.750000000000000, 0.541688030000000 ] mass: 32.065000 reduced_to: 11 - symbol: S # 12 coordinates: [ 0.356760540000000, 0.250000000000000, 0.041688030000000 ] mass: 32.065000 reduced_to: 12 - symbol: S # 13 coordinates: [ 0.848292640000000, 0.750000000000000, 0.386908290000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 14 coordinates: [ 0.348292640000000, 0.750000000000000, 0.113091710000000 ] mass: 32.065000 reduced_to: 14 - symbol: S # 15 coordinates: [ 0.151707360000000, 0.250000000000000, 0.613091710000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 16 coordinates: [ 0.651707360000000, 0.250000000000000, 0.886908290000000 ] mass: 32.065000 reduced_to: 16 - symbol: Rb # 17 coordinates: [ 0.464138400000000, 0.250000000000000, 0.522652980000000 ] mass: 85.467800 reduced_to: 17 - symbol: Rb # 18 coordinates: [ 0.035861600000000, 0.750000000000000, 0.022652980000000 ] mass: 85.467800 reduced_to: 18 - symbol: Rb # 19 coordinates: [ 0.535861600000000, 0.750000000000000, 0.477347020000000 ] mass: 85.467800 reduced_to: 19 - symbol: Rb # 20 coordinates: [ 0.964138400000000, 0.250000000000000, 0.977347020000000 ] mass: 85.467800 reduced_to: 20 - symbol: Rb # 21 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 21 - symbol: Rb # 22 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 22 - symbol: Rb # 23 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 23 - symbol: Rb # 24 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 24 - symbol: Cd # 25 coordinates: [ 0.253316900000000, 0.406900290000000, 0.817061550000000 ] mass: 112.411000 reduced_to: 25 - symbol: Cd # 26 coordinates: [ 0.246683100000000, 0.593099710000000, 0.317061550000000 ] mass: 112.411000 reduced_to: 26 - symbol: Cd # 27 coordinates: [ 0.746683100000000, 0.906900290000000, 0.182938450000000 ] mass: 112.411000 reduced_to: 27 - symbol: Cd # 28 coordinates: [ 0.753316900000000, 0.093099710000000, 0.682938450000000 ] mass: 112.411000 reduced_to: 28 - symbol: Cd # 29 coordinates: [ 0.746683100000000, 0.593099710000000, 0.182938450000000 ] mass: 112.411000 reduced_to: 29 - symbol: Cd # 30 coordinates: [ 0.753316900000000, 0.406900290000000, 0.682938450000000 ] mass: 112.411000 reduced_to: 30 - symbol: Cd # 31 coordinates: [ 0.253316900000000, 0.093099710000000, 0.817061550000000 ] mass: 112.411000 reduced_to: 31 - symbol: Cd # 32 coordinates: [ 0.246683100000000, 0.906900290000000, 0.317061550000000 ] mass: 112.411000 reduced_to: 32 - symbol: Cd # 33 coordinates: [ 0.705768660000000, 0.250000000000000, 0.245700000000000 ] mass: 112.411000 reduced_to: 33 - symbol: Cd # 34 coordinates: [ 0.794231340000000, 0.750000000000000, 0.745700000000000 ] mass: 112.411000 reduced_to: 34 - symbol: Cd # 35 coordinates: [ 0.294231340000000, 0.750000000000000, 0.754300000000000 ] mass: 112.411000 reduced_to: 35 - symbol: Cd # 36 coordinates: [ 0.205768660000000, 0.250000000000000, 0.254300000000000 ] mass: 112.411000 reduced_to: 36supercell: lattice: - [ 14.121476919999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 21.025010080000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.137087279999999 ] # c points: - symbol: S # 1 coordinates: [ 0.139036230000000, 0.231306810000000, 0.050348530000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 2 coordinates: [ 0.139036230000000, 0.731306810000000, 0.050348530000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 3 coordinates: [ 0.139036230000000, 0.231306810000000, 0.550348530000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 4 coordinates: [ 0.139036230000000, 0.731306810000000, 0.550348530000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 5 coordinates: [ 0.360963770000000, 0.268693190000000, 0.300348530000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 6 coordinates: [ 0.360963770000000, 0.768693190000000, 0.300348530000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 7 coordinates: [ 0.360963770000000, 0.268693190000000, 0.800348530000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 8 coordinates: [ 0.360963770000000, 0.768693190000000, 0.800348530000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 9 coordinates: [ 0.860963770000000, 0.481306810000000, 0.449651470000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 10 coordinates: [ 0.860963770000000, 0.981306810000000, 0.449651470000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 11 coordinates: [ 0.860963770000000, 0.481306810000000, 0.949651470000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 12 coordinates: [ 0.860963770000000, 0.981306810000000, 0.949651470000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 13 coordinates: [ 0.639036230000000, 0.018693190000000, 0.199651470000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 14 coordinates: [ 0.639036230000000, 0.518693190000000, 0.199651470000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 15 coordinates: [ 0.639036230000000, 0.018693190000000, 0.699651470000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 16 coordinates: [ 0.639036230000000, 0.518693190000000, 0.699651470000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 17 coordinates: [ 0.860963770000000, 0.268693190000000, 0.449651470000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 18 coordinates: [ 0.860963770000000, 0.768693190000000, 0.449651470000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 19 coordinates: [ 0.860963770000000, 0.268693190000000, 0.949651470000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 20 coordinates: [ 0.860963770000000, 0.768693190000000, 0.949651470000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 21 coordinates: [ 0.639036230000000, 0.231306810000000, 0.199651470000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 22 coordinates: [ 0.639036230000000, 0.731306810000000, 0.199651470000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 23 coordinates: [ 0.639036230000000, 0.231306810000000, 0.699651470000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 24 coordinates: [ 0.639036230000000, 0.731306810000000, 0.699651470000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 25 coordinates: [ 0.139036230000000, 0.018693190000000, 0.050348530000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 26 coordinates: [ 0.139036230000000, 0.518693190000000, 0.050348530000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 27 coordinates: [ 0.139036230000000, 0.018693190000000, 0.550348530000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 28 coordinates: [ 0.139036230000000, 0.518693190000000, 0.550348530000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 29 coordinates: [ 0.360963770000000, 0.481306810000000, 0.300348530000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 30 coordinates: [ 0.360963770000000, 0.981306810000000, 0.300348530000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 31 coordinates: [ 0.360963770000000, 0.481306810000000, 0.800348530000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 32 coordinates: [ 0.360963770000000, 0.981306810000000, 0.800348530000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 33 coordinates: [ 0.856760540000000, 0.125000000000000, 0.229155985000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 34 coordinates: [ 0.856760540000000, 0.625000000000000, 0.229155985000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 35 coordinates: [ 0.856760540000000, 0.125000000000000, 0.729155985000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 36 coordinates: [ 0.856760540000000, 0.625000000000000, 0.729155985000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 37 coordinates: [ 0.643239460000000, 0.375000000000000, 0.479155985000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 38 coordinates: [ 0.643239460000000, 0.875000000000000, 0.479155985000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 39 coordinates: [ 0.643239460000000, 0.375000000000000, 0.979155985000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 40 coordinates: [ 0.643239460000000, 0.875000000000000, 0.979155985000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 41 coordinates: [ 0.143239460000000, 0.375000000000000, 0.270844015000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 42 coordinates: [ 0.143239460000000, 0.875000000000000, 0.270844015000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 43 coordinates: [ 0.143239460000000, 0.375000000000000, 0.770844015000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 44 coordinates: [ 0.143239460000000, 0.875000000000000, 0.770844015000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 45 coordinates: [ 0.356760540000000, 0.125000000000000, 0.020844015000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 46 coordinates: [ 0.356760540000000, 0.625000000000000, 0.020844015000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 47 coordinates: [ 0.356760540000000, 0.125000000000000, 0.520844015000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 48 coordinates: [ 0.356760540000000, 0.625000000000000, 0.520844015000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 49 coordinates: [ 0.848292640000000, 0.375000000000000, 0.193454145000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 50 coordinates: [ 0.848292640000000, 0.875000000000000, 0.193454145000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 51 coordinates: [ 0.848292640000000, 0.375000000000000, 0.693454145000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 52 coordinates: [ 0.848292640000000, 0.875000000000000, 0.693454145000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 53 coordinates: [ 0.348292640000000, 0.375000000000000, 0.056545855000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 54 coordinates: [ 0.348292640000000, 0.875000000000000, 0.056545855000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 55 coordinates: [ 0.348292640000000, 0.375000000000000, 0.556545855000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 56 coordinates: [ 0.348292640000000, 0.875000000000000, 0.556545855000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 57 coordinates: [ 0.151707360000000, 0.125000000000000, 0.306545855000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 58 coordinates: [ 0.151707360000000, 0.625000000000000, 0.306545855000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 59 coordinates: [ 0.151707360000000, 0.125000000000000, 0.806545855000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 60 coordinates: [ 0.151707360000000, 0.625000000000000, 0.806545855000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 61 coordinates: [ 0.651707360000000, 0.125000000000000, 0.443454145000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 62 coordinates: [ 0.651707360000000, 0.625000000000000, 0.443454145000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 63 coordinates: [ 0.651707360000000, 0.125000000000000, 0.943454145000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 64 coordinates: [ 0.651707360000000, 0.625000000000000, 0.943454145000000 ] mass: 32.065000 reduced_to: 61 - symbol: Rb # 65 coordinates: [ 0.464138400000000, 0.125000000000000, 0.261326490000000 ] mass: 85.467800 reduced_to: 65 - symbol: Rb # 66 coordinates: [ 0.464138400000000, 0.625000000000000, 0.261326490000000 ] mass: 85.467800 reduced_to: 65 - symbol: Rb # 67 coordinates: [ 0.464138400000000, 0.125000000000000, 0.761326490000000 ] mass: 85.467800 reduced_to: 65 - symbol: Rb # 68 coordinates: [ 0.464138400000000, 0.625000000000000, 0.761326490000000 ] mass: 85.467800 reduced_to: 65 - symbol: Rb # 69 coordinates: [ 0.035861600000000, 0.375000000000000, 0.011326490000000 ] mass: 85.467800 reduced_to: 69 - symbol: Rb # 70 coordinates: [ 0.035861600000000, 0.875000000000000, 0.011326490000000 ] mass: 85.467800 reduced_to: 69 - symbol: Rb # 71 coordinates: [ 0.035861600000000, 0.375000000000000, 0.511326490000000 ] mass: 85.467800 reduced_to: 69 - symbol: Rb # 72 coordinates: [ 0.035861600000000, 0.875000000000000, 0.511326490000000 ] mass: 85.467800 reduced_to: 69 - symbol: Rb # 73 coordinates: [ 0.535861600000000, 0.375000000000000, 0.238673510000000 ] mass: 85.467800 reduced_to: 73 - symbol: Rb # 74 coordinates: [ 0.535861600000000, 0.875000000000000, 0.238673510000000 ] mass: 85.467800 reduced_to: 73 - symbol: Rb # 75 coordinates: [ 0.535861600000000, 0.375000000000000, 0.738673510000000 ] mass: 85.467800 reduced_to: 73 - symbol: Rb # 76 coordinates: [ 0.535861600000000, 0.875000000000000, 0.738673510000000 ] mass: 85.467800 reduced_to: 73 - symbol: Rb # 77 coordinates: [ 0.964138400000000, 0.125000000000000, 0.488673510000000 ] mass: 85.467800 reduced_to: 77 - symbol: Rb # 78 coordinates: [ 0.964138400000000, 0.625000000000000, 0.488673510000000 ] mass: 85.467800 reduced_to: 77 - symbol: Rb # 79 coordinates: [ 0.964138400000000, 0.125000000000000, 0.988673510000000 ] mass: 85.467800 reduced_to: 77 - symbol: Rb # 80 coordinates: [ 0.964138400000000, 0.625000000000000, 0.988673510000000 ] mass: 85.467800 reduced_to: 77 - symbol: Rb # 81 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 81 - symbol: Rb # 82 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 81 - symbol: Rb # 83 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 81 - symbol: Rb # 84 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 81 - symbol: Rb # 85 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 85 - symbol: Rb # 86 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 85 - symbol: Rb # 87 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 85 - symbol: Rb # 88 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 85 - symbol: Rb # 89 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 89 - symbol: Rb # 90 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 89 - symbol: Rb # 91 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 89 - symbol: Rb # 92 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 89 - symbol: Rb # 93 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 93 - symbol: Rb # 94 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 93 - symbol: Rb # 95 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 93 - symbol: Rb # 96 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 93 - symbol: Cd # 97 coordinates: [ 0.253316900000000, 0.203450145000000, 0.408530775000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 98 coordinates: [ 0.253316900000000, 0.703450145000000, 0.408530775000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 99 coordinates: [ 0.253316900000000, 0.203450145000000, 0.908530775000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 100 coordinates: [ 0.253316900000000, 0.703450145000000, 0.908530775000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 101 coordinates: [ 0.246683100000000, 0.296549855000000, 0.158530775000000 ] mass: 112.411000 reduced_to: 101 - symbol: Cd # 102 coordinates: [ 0.246683100000000, 0.796549855000000, 0.158530775000000 ] mass: 112.411000 reduced_to: 101 - symbol: Cd # 103 coordinates: [ 0.246683100000000, 0.296549855000000, 0.658530775000000 ] mass: 112.411000 reduced_to: 101 - symbol: Cd # 104 coordinates: [ 0.246683100000000, 0.796549855000000, 0.658530775000000 ] mass: 112.411000 reduced_to: 101 - symbol: Cd # 105 coordinates: [ 0.746683100000000, 0.453450145000000, 0.091469225000000 ] mass: 112.411000 reduced_to: 105 - symbol: Cd # 106 coordinates: [ 0.746683100000000, 0.953450145000000, 0.091469225000000 ] mass: 112.411000 reduced_to: 105 - symbol: Cd # 107 coordinates: [ 0.746683100000000, 0.453450145000000, 0.591469225000000 ] mass: 112.411000 reduced_to: 105 - symbol: Cd # 108 coordinates: [ 0.746683100000000, 0.953450145000000, 0.591469225000000 ] mass: 112.411000 reduced_to: 105 - symbol: Cd # 109 coordinates: [ 0.753316900000000, 0.046549855000000, 0.341469225000000 ] mass: 112.411000 reduced_to: 109 - symbol: Cd # 110 coordinates: [ 0.753316900000000, 0.546549855000000, 0.341469225000000 ] mass: 112.411000 reduced_to: 109 - symbol: Cd # 111 coordinates: [ 0.753316900000000, 0.046549855000000, 0.841469225000000 ] mass: 112.411000 reduced_to: 109 - symbol: Cd # 112 coordinates: [ 0.753316900000000, 0.546549855000000, 0.841469225000000 ] mass: 112.411000 reduced_to: 109 - symbol: Cd # 113 coordinates: [ 0.746683100000000, 0.296549855000000, 0.091469225000000 ] mass: 112.411000 reduced_to: 113 - symbol: Cd # 114 coordinates: [ 0.746683100000000, 0.796549855000000, 0.091469225000000 ] mass: 112.411000 reduced_to: 113 - symbol: Cd # 115 coordinates: [ 0.746683100000000, 0.296549855000000, 0.591469225000000 ] mass: 112.411000 reduced_to: 113 - symbol: Cd # 116 coordinates: [ 0.746683100000000, 0.796549855000000, 0.591469225000000 ] mass: 112.411000 reduced_to: 113 - symbol: Cd # 117 coordinates: [ 0.753316900000000, 0.203450145000000, 0.341469225000000 ] mass: 112.411000 reduced_to: 117 - symbol: Cd # 118 coordinates: [ 0.753316900000000, 0.703450145000000, 0.341469225000000 ] mass: 112.411000 reduced_to: 117 - symbol: Cd # 119 coordinates: [ 0.753316900000000, 0.203450145000000, 0.841469225000000 ] mass: 112.411000 reduced_to: 117 - symbol: Cd # 120 coordinates: [ 0.753316900000000, 0.703450145000000, 0.841469225000000 ] mass: 112.411000 reduced_to: 117 - symbol: Cd # 121 coordinates: [ 0.253316900000000, 0.046549855000000, 0.408530775000000 ] mass: 112.411000 reduced_to: 121 - symbol: Cd # 122 coordinates: [ 0.253316900000000, 0.546549855000000, 0.408530775000000 ] mass: 112.411000 reduced_to: 121 - symbol: Cd # 123 coordinates: [ 0.253316900000000, 0.046549855000000, 0.908530775000000 ] mass: 112.411000 reduced_to: 121 - symbol: Cd # 124 coordinates: [ 0.253316900000000, 0.546549855000000, 0.908530775000000 ] mass: 112.411000 reduced_to: 121 - symbol: Cd # 125 coordinates: [ 0.246683100000000, 0.453450145000000, 0.158530775000000 ] mass: 112.411000 reduced_to: 125 - symbol: Cd # 126 coordinates: [ 0.246683100000000, 0.953450145000000, 0.158530775000000 ] mass: 112.411000 reduced_to: 125 - symbol: Cd # 127 coordinates: [ 0.246683100000000, 0.453450145000000, 0.658530775000000 ] mass: 112.411000 reduced_to: 125 - symbol: Cd # 128 coordinates: [ 0.246683100000000, 0.953450145000000, 0.658530775000000 ] mass: 112.411000 reduced_to: 125 - symbol: Cd # 129 coordinates: [ 0.705768660000000, 0.125000000000000, 0.122850000000000 ] mass: 112.411000 reduced_to: 129 - symbol: Cd # 130 coordinates: [ 0.705768660000000, 0.625000000000000, 0.122850000000000 ] mass: 112.411000 reduced_to: 129 - symbol: Cd # 131 coordinates: [ 0.705768660000000, 0.125000000000000, 0.622850000000000 ] mass: 112.411000 reduced_to: 129 - symbol: Cd # 132 coordinates: [ 0.705768660000000, 0.625000000000000, 0.622850000000000 ] mass: 112.411000 reduced_to: 129 - symbol: Cd # 133 coordinates: [ 0.794231340000000, 0.375000000000000, 0.372850000000000 ] mass: 112.411000 reduced_to: 133 - symbol: Cd # 134 coordinates: [ 0.794231340000000, 0.875000000000000, 0.372850000000000 ] mass: 112.411000 reduced_to: 133 - symbol: Cd # 135 coordinates: [ 0.794231340000000, 0.375000000000000, 0.872850000000000 ] mass: 112.411000 reduced_to: 133 - symbol: Cd # 136 coordinates: [ 0.794231340000000, 0.875000000000000, 0.872850000000000 ] mass: 112.411000 reduced_to: 133 - symbol: Cd # 137 coordinates: [ 0.294231340000000, 0.375000000000000, 0.377150000000000 ] mass: 112.411000 reduced_to: 137 - symbol: Cd # 138 coordinates: [ 0.294231340000000, 0.875000000000000, 0.377150000000000 ] mass: 112.411000 reduced_to: 137 - symbol: Cd # 139 coordinates: [ 0.294231340000000, 0.375000000000000, 0.877150000000000 ] mass: 112.411000 reduced_to: 137 - symbol: Cd # 140 coordinates: [ 0.294231340000000, 0.875000000000000, 0.877150000000000 ] mass: 112.411000 reduced_to: 137 - symbol: Cd # 141 coordinates: [ 0.205768660000000, 0.125000000000000, 0.127150000000000 ] mass: 112.411000 reduced_to: 141 - symbol: Cd # 142 coordinates: [ 0.205768660000000, 0.625000000000000, 0.127150000000000 ] mass: 112.411000 reduced_to: 141 - symbol: Cd # 143 coordinates: [ 0.205768660000000, 0.125000000000000, 0.627150000000000 ] mass: 112.411000 reduced_to: 141 - symbol: Cd # 144 coordinates: [ 0.205768660000000, 0.625000000000000, 0.627150000000000 ] mass: 112.411000 reduced_to: 141displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0630084900000000, -0.0002190900000000, 0.0011741300000000 ] - [ -0.0003400200000000, -0.0003384600000000, -0.0003493600000000 ] - [ -0.0006794800000000, -0.0003996100000000, -0.0003583500000000 ] - [ -0.0003233900000000, -0.0003372600000000, -0.0003681200000000 ] - [ 0.0010142600000000, 0.0014512300000000, 0.0015196200000000 ] - [ 0.0002882100000000, 0.0003101600000000, -0.0003596600000000 ] - [ 0.0010136100000000, 0.0004003100000000, -0.0024599700000000 ] - [ 0.0002883600000000, 0.0002887700000000, -0.0003588400000000 ] - [ 0.0002821300000000, -0.0005080200000000, 0.0003315800000000 ] - [ 0.0002824500000000, -0.0001796700000000, 0.0002739700000000 ] - [ 0.0005208100000000, -0.0006809200000000, 0.0004910100000000 ] - [ 0.0005204200000000, 0.0001547300000000, 0.0004328300000000 ] - [ 0.0001428800000000, 0.0005280400000000, 0.0004857300000000 ] - [ -0.0000696900000000, 0.0002071100000000, 0.0003311900000000 ] - [ -0.0000732800000000, 0.0004216800000000, 0.0003356400000000 ] - [ -0.0001370400000000, 0.0002733600000000, 0.0003654200000000 ] - [ 0.0007676000000000, 0.0002199300000000, -0.0001583100000000 ] - [ 0.0002633500000000, 0.0003539800000000, 0.0003552100000000 ] - [ 0.0022761300000000, -0.0000608100000000, 0.0011857100000000 ] - [ 0.0002983400000000, 0.0003600400000000, 0.0003463600000000 ] - [ 0.0002505000000000, -0.0003318500000000, 0.0003296900000000 ] - [ -0.0002404400000000, -0.0003638800000000, 0.0003612400000000 ] - [ 0.0002362100000000, -0.0002870200000000, 0.0004872000000000 ] - [ -0.0002293800000000, -0.0003555100000000, 0.0003518100000000 ] - [ -0.0013068200000000, 0.0008547700000000, -0.0001534400000000 ] - [ -0.0007354700000000, 0.0003052400000000, -0.0004098500000000 ] - [ -0.0003739400000000, 0.0003728000000000, -0.0003403600000000 ] - [ -0.0004329400000000, 0.0003520000000000, -0.0003453900000000 ] - [ 0.0000750600000000, -0.0001725700000000, -0.0001445800000000 ] - [ 0.0001656300000000, -0.0004174400000000, -0.0002541100000000 ] - [ 0.0001659400000000, -0.0000539600000000, -0.0005295100000000 ] - [ 0.0000746400000000, -0.0007699900000000, -0.0007751100000000 ] - [ 0.0002154400000000, 0.0004922900000000, -0.0003044900000000 ] - [ -0.0006557200000000, -0.0000593200000000, 0.0002260400000000 ] - [ -0.0003670000000000, 0.0002181900000000, 0.0004758200000000 ] - [ -0.0006643400000000, -0.0000792700000000, 0.0002662600000000 ] - [ 0.0009811200000000, -0.0000819700000000, 0.0002233600000000 ] - [ 0.0007147800000000, 0.0000286100000000, 0.0002219900000000 ] - [ 0.0014217600000000, -0.0003246600000000, 0.0001581300000000 ] - [ 0.0009204700000000, -0.0000319800000000, 0.0002278600000000 ] - [ -0.0003717700000000, -0.0004609700000000, -0.0005126900000000 ] - [ 0.0005608700000000, 0.0000143400000000, -0.0002343700000000 ] - [ -0.0001712100000000, -0.0000798800000000, 0.0000889200000000 ] - [ 0.0005115700000000, -0.0000599500000000, -0.0002255800000000 ] - [ 0.0053986800000000, -0.0067334700000000, -0.0015899200000000 ] - [ -0.0006999800000000, 0.0000703100000000, -0.0001879100000000 ] - [ -0.0008268200000000, -0.0001995100000000, -0.0002037300000000 ] - [ -0.0006409700000000, 0.0000629600000000, -0.0001962100000000 ] - [ -0.0001702500000000, -0.0004159100000000, -0.0006830300000000 ] - [ -0.0006651500000000, 0.0000485200000000, -0.0005108700000000 ] - [ -0.0005773300000000, -0.0002461100000000, -0.0002734200000000 ] - [ -0.0006702500000000, 0.0000629200000000, -0.0004660100000000 ] - [ 0.0011269500000000, 0.0037863200000000, 0.0004206600000000 ] - [ -0.0007934700000000, -0.0000701400000000, 0.0005816200000000 ] - [ -0.0008950800000000, 0.0003301700000000, 0.0005948500000000 ] - [ -0.0006766000000000, -0.0000837800000000, 0.0004308200000000 ] - [ -0.0005829800000000, -0.0001402300000000, 0.0007112700000000 ] - [ 0.0006014800000000, 0.0000169100000000, 0.0004842300000000 ] - [ -0.0005508600000000, 0.0001031800000000, 0.0005173100000000 ] - [ 0.0005962800000000, 0.0000331400000000, 0.0004973800000000 ] - [ 0.0009744100000000, 0.0000701300000000, -0.0005914100000000 ] - [ 0.0007267000000000, -0.0000383600000000, -0.0005094600000000 ] - [ 0.0013732000000000, 0.0002829300000000, -0.0005663700000000 ] - [ 0.0007922800000000, -0.0000544300000000, -0.0005172900000000 ] - [ -0.0002687200000000, 0.0000930100000000, -0.0007227600000000 ] - [ 0.0000096200000000, -0.0000263200000000, -0.0002740800000000 ] - [ -0.0002839400000000, 0.0001519500000000, 0.0001631800000000 ] - [ 0.0000068500000000, -0.0000324600000000, -0.0002641200000000 ] - [ 0.0008897600000000, -0.0007620500000000, -0.0000978500000000 ] - [ -0.0000132200000000, -0.0000360600000000, -0.0002696300000000 ] - [ 0.0000958600000000, 0.0000868600000000, -0.0001857000000000 ] - [ -0.0000196400000000, -0.0000120600000000, -0.0002613500000000 ] - [ -0.0005627900000000, -0.0000928700000000, 0.0001889800000000 ] - [ -0.0001539300000000, 0.0000173600000000, 0.0002501900000000 ] - [ -0.0004412800000000, -0.0001418800000000, 0.0003067200000000 ] - [ -0.0001806400000000, 0.0000356500000000, 0.0002969800000000 ] - [ 0.0002470200000000, -0.0001375100000000, 0.0003704500000000 ] - [ 0.0001464200000000, 0.0000222600000000, 0.0002739900000000 ] - [ 0.0016416700000000, 0.0007181000000000, 0.0005963200000000 ] - [ 0.0001598500000000, 0.0000486900000000, 0.0002735400000000 ] - [ 0.0020647000000000, -0.0003298900000000, -0.0027133800000000 ] - [ 0.0000500200000000, -0.0000015700000000, -0.0000039700000000 ] - [ -0.0000193500000000, 0.0000582100000000, -0.0010565400000000 ] - [ 0.0000596100000000, 0.0000033600000000, -0.0000013700000000 ] - [ -0.0004145400000000, 0.0004206800000000, -0.0000160000000000 ] - [ -0.0003136000000000, -0.0001826100000000, 0.0000257300000000 ] - [ -0.0001114800000000, -0.0000035600000000, 0.0000109900000000 ] - [ -0.0001419100000000, -0.0000300700000000, -0.0000044600000000 ] - [ 0.0001352900000000, -0.0001670600000000, 0.0000932100000000 ] - [ 0.0001198800000000, 0.0001409100000000, 0.0000578700000000 ] - [ 0.0001394500000000, -0.0001012800000000, -0.0000995200000000 ] - [ 0.0001237900000000, 0.0000822400000000, -0.0000718700000000 ] - [ -0.0009152300000000, -0.0002867800000000, -0.0000053700000000 ] - [ -0.0000584400000000, 0.0000098500000000, -0.0000063100000000 ] - [ -0.0003431800000000, 0.0000740200000000, -0.0000411800000000 ] - [ -0.0000574500000000, 0.0000044600000000, 0.0000010600000000 ] - [ 0.0004690100000000, 0.0001333600000000, -0.0008017400000000 ] - [ -0.0000844000000000, -0.0003717900000000, -0.0003994400000000 ] - [ 0.0201217900000000, -0.0040996700000000, -0.0207175800000000 ] - [ -0.0000777200000000, -0.0003733800000000, -0.0004152500000000 ] - [ 0.0219547200000000, 0.0160285900000000, 0.0171683500000000 ] - [ 0.0001615100000000, 0.0003859300000000, -0.0004509700000000 ] - [ 0.0009043300000000, 0.0000934800000000, -0.0000039000000000 ] - [ 0.0001392700000000, 0.0004010700000000, -0.0004036300000000 ] - [ -0.0001462500000000, -0.0001166600000000, 0.0003438000000000 ] - [ -0.0000242000000000, -0.0004696800000000, 0.0004772900000000 ] - [ -0.0000490700000000, -0.0002297800000000, 0.0003616700000000 ] - [ 0.0000580400000000, -0.0004099300000000, 0.0004316100000000 ] - [ -0.0004108600000000, -0.0000076300000000, 0.0006059700000000 ] - [ -0.0001643400000000, 0.0004675000000000, 0.0003973000000000 ] - [ -0.0003512000000000, 0.0002973400000000, 0.0004006900000000 ] - [ -0.0002424200000000, 0.0005518800000000, 0.0002789800000000 ] - [ -0.0005748200000000, 0.0005407700000000, 0.0008428900000000 ] - [ 0.0000681100000000, 0.0003640300000000, 0.0003813600000000 ] - [ -0.0001827400000000, 0.0004505500000000, 0.0005385300000000 ] - [ 0.0000815100000000, 0.0003421900000000, 0.0004043800000000 ] - [ -0.0005173300000000, -0.0003092500000000, 0.0004995100000000 ] - [ -0.0001255100000000, -0.0003442900000000, 0.0004130600000000 ] - [ -0.0006630900000000, -0.0010822700000000, -0.0000476900000000 ] - [ -0.0001265400000000, -0.0003367500000000, 0.0004128700000000 ] - [ 0.0000551100000000, 0.0002872300000000, -0.0003095000000000 ] - [ 0.0000270300000000, 0.0002550500000000, -0.0004560500000000 ] - [ 0.0015164700000000, 0.0013656600000000, 0.0005249800000000 ] - [ 0.0000556000000000, 0.0001921400000000, -0.0004635800000000 ] - [ 0.0010551700000000, -0.0007881000000000, -0.0011057900000000 ] - [ 0.0003551600000000, -0.0002454400000000, -0.0003859800000000 ] - [ 0.0004673500000000, -0.0003848500000000, -0.0004695400000000 ] - [ 0.0002975800000000, -0.0003117300000000, -0.0002486900000000 ] - [ -0.0002835600000000, -0.0000940600000000, 0.0004193000000000 ] - [ 0.0001894200000000, 0.0000582600000000, 0.0005629300000000 ] - [ 0.0000047000000000, -0.0000636400000000, 0.0005720400000000 ] - [ 0.0001759400000000, 0.0000362700000000, 0.0005607600000000 ] - [ -0.0003396300000000, 0.0001777600000000, 0.0008331700000000 ] - [ -0.0002264500000000, -0.0000576900000000, 0.0005536500000000 ] - [ -0.0005632200000000, 0.0007187900000000, 0.0003146000000000 ] - [ -0.0003277900000000, -0.0001993400000000, 0.0004991900000000 ] - [ 0.0005252600000000, -0.0004812000000000, -0.0005792300000000 ] - [ -0.0001350300000000, 0.0000597400000000, -0.0005408300000000 ] - [ 0.0005236800000000, -0.0006209500000000, 0.0001567800000000 ] - [ -0.0000948100000000, 0.0001838600000000, -0.0006370400000000 ] - [ 0.0063239800000000, -0.0095730000000000, 0.0041401200000000 ] - [ 0.0002366100000000, 0.0000151100000000, -0.0005513500000000 ] - [ 0.0002248500000000, 0.0001216100000000, -0.0007158700000000 ] - [ 0.0002159800000000, -0.0000197200000000, -0.0005530300000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0618277100000000, -0.0006241700000000, -0.0018463100000000 ] - [ -0.0002164500000000, -0.0003341600000000, -0.0003609100000000 ] - [ 0.0001244000000000, -0.0002755800000000, -0.0003523400000000 ] - [ -0.0002334100000000, -0.0003352200000000, -0.0003422200000000 ] - [ -0.0004498100000000, -0.0007740800000000, -0.0022082600000000 ] - [ 0.0002680400000000, 0.0003630300000000, -0.0003521400000000 ] - [ -0.0004503300000000, 0.0002732300000000, 0.0017301100000000 ] - [ 0.0002681900000000, 0.0003846100000000, -0.0003531200000000 ] - [ 0.0002760800000000, -0.0001632800000000, 0.0003803200000000 ] - [ 0.0002763600000000, -0.0004944900000000, 0.0004391100000000 ] - [ 0.0000355300000000, 0.0000108200000000, 0.0002202500000000 ] - [ 0.0000352000000000, -0.0008329800000000, 0.0002780400000000 ] - [ -0.0007016900000000, 0.0001426600000000, 0.0002246800000000 ] - [ -0.0004883200000000, 0.0004670000000000, 0.0003796200000000 ] - [ -0.0004847300000000, 0.0002498900000000, 0.0003738300000000 ] - [ -0.0004208600000000, 0.0004001500000000, 0.0003444400000000 ] - [ -0.0002137800000000, 0.0004542900000000, 0.0008730400000000 ] - [ 0.0002937300000000, 0.0003186900000000, 0.0003551700000000 ] - [ -0.0017355400000000, 0.0007382200000000, -0.0004829000000000 ] - [ 0.0002589900000000, 0.0003122600000000, 0.0003640200000000 ] - [ -0.0008111400000000, -0.0003403100000000, 0.0003829700000000 ] - [ -0.0003168400000000, -0.0003088900000000, 0.0003508200000000 ] - [ -0.0007970200000000, -0.0003860500000000, 0.0002229400000000 ] - [ -0.0003276600000000, -0.0003170700000000, 0.0003598500000000 ] - [ 0.0007518500000000, -0.0001693100000000, -0.0005565600000000 ] - [ 0.0001798400000000, 0.0003672000000000, -0.0003001500000000 ] - [ -0.0001837800000000, 0.0003045500000000, -0.0003715200000000 ] - [ -0.0001236700000000, 0.0003199400000000, -0.0003676100000000 ] - [ 0.0004799400000000, -0.0005027600000000, -0.0005662400000000 ] - [ 0.0003898200000000, -0.0002538200000000, -0.0004558500000000 ] - [ 0.0003902700000000, -0.0006206600000000, -0.0001801200000000 ] - [ 0.0004795500000000, 0.0000976900000000, 0.0000635400000000 ] - [ -0.0015211100000000, -0.0004959200000000, 0.0007504500000000 ] - [ -0.0006436700000000, 0.0000593700000000, 0.0002147000000000 ] - [ -0.0009333100000000, -0.0002203800000000, -0.0000382700000000 ] - [ -0.0006356600000000, 0.0000799300000000, 0.0001740500000000 ] - [ 0.0003168600000000, 0.0000833200000000, 0.0002171300000000 ] - [ 0.0005849200000000, -0.0000290000000000, 0.0002183700000000 ] - [ -0.0001269300000000, 0.0003277700000000, 0.0002832100000000 ] - [ 0.0003787900000000, 0.0000306100000000, 0.0002127800000000 ] - [ 0.0016875900000000, 0.0004350200000000, 0.0000530600000000 ] - [ 0.0007397700000000, -0.0000130000000000, -0.0002067300000000 ] - [ 0.0014752800000000, 0.0000792300000000, -0.0005311700000000 ] - [ 0.0007887300000000, 0.0000614100000000, -0.0002157000000000 ] - [ -0.0066430600000000, 0.0066591000000000, 0.0011345100000000 ] - [ -0.0006003300000000, -0.0000703100000000, -0.0002527000000000 ] - [ -0.0004756700000000, 0.0001997300000000, -0.0002377800000000 ] - [ -0.0006596500000000, -0.0000635300000000, -0.0002448000000000 ] - [ -0.0011817400000000, 0.0004195800000000, -0.0003211700000000 ] - [ -0.0006841100000000, -0.0000491300000000, -0.0004943500000000 ] - [ -0.0007722700000000, 0.0002484800000000, -0.0007344700000000 ] - [ -0.0006788600000000, -0.0000633800000000, -0.0005404500000000 ] - [ -0.0024680900000000, -0.0037595900000000, 0.0005809900000000 ] - [ -0.0005574800000000, 0.0000708600000000, 0.0004245900000000 ] - [ -0.0004555900000000, -0.0003304200000000, 0.0004097800000000 ] - [ -0.0006741700000000, 0.0000846000000000, 0.0005749400000000 ] - [ 0.0019314900000000, 0.0001493800000000, 0.0002748400000000 ] - [ 0.0007484500000000, -0.0000174600000000, 0.0005217000000000 ] - [ 0.0019176300000000, -0.0000764200000000, 0.0005111300000000 ] - [ 0.0007538800000000, -0.0000334400000000, 0.0005082600000000 ] - [ 0.0003728400000000, -0.0000709400000000, -0.0004136100000000 ] - [ 0.0006228400000000, 0.0000386100000000, -0.0004965000000000 ] - [ -0.0000258800000000, -0.0002847200000000, -0.0004401500000000 ] - [ 0.0005570900000000, 0.0000550600000000, -0.0004885400000000 ] - [ 0.0004404500000000, -0.0000935300000000, 0.0001800400000000 ] - [ 0.0001599200000000, 0.0000265900000000, -0.0002680700000000 ] - [ 0.0004562700000000, -0.0001528900000000, -0.0007054300000000 ] - [ 0.0001624600000000, 0.0000324600000000, -0.0002779800000000 ] - [ -0.0010634300000000, 0.0007858600000000, -0.0004505100000000 ] - [ -0.0001569600000000, 0.0000355400000000, -0.0002727000000000 ] - [ -0.0002674100000000, -0.0000880900000000, -0.0003550400000000 ] - [ -0.0001501800000000, 0.0000116000000000, -0.0002811500000000 ] - [ 0.0003967900000000, 0.0000928100000000, 0.0003532800000000 ] - [ -0.0000138900000000, -0.0000169700000000, 0.0002915200000000 ] - [ 0.0002747300000000, 0.0001417800000000, 0.0002353600000000 ] - [ 0.0000128900000000, -0.0000355000000000, 0.0002453900000000 ] - [ -0.0000819000000000, 0.0001392700000000, 0.0001707600000000 ] - [ 0.0000214100000000, -0.0000222900000000, 0.0002683000000000 ] - [ -0.0015378600000000, -0.0007839600000000, -0.0000812900000000 ] - [ 0.0000079200000000, -0.0000490300000000, 0.0002685300000000 ] - [ -0.0021149700000000, 0.0003426000000000, 0.0028101500000000 ] - [ -0.0000507400000000, 0.0000015400000000, 0.0000039300000000 ] - [ 0.0000170000000000, -0.0000579400000000, 0.0010650200000000 ] - [ -0.0000603900000000, -0.0000034800000000, 0.0000014600000000 ] - [ 0.0004166300000000, -0.0004207600000000, 0.0000160200000000 ] - [ 0.0003150600000000, 0.0001830900000000, -0.0000260600000000 ] - [ 0.0001131900000000, 0.0000036300000000, -0.0000109000000000 ] - [ 0.0001431900000000, 0.0000300500000000, 0.0000047200000000 ] - [ -0.0001383600000000, 0.0001683200000000, -0.0000940900000000 ] - [ -0.0001226500000000, -0.0001401100000000, -0.0000590200000000 ] - [ -0.0001432900000000, 0.0001006500000000, 0.0001007700000000 ] - [ -0.0001251900000000, -0.0000826800000000, 0.0000725300000000 ] - [ 0.0009161000000000, 0.0002857700000000, 0.0000063300000000 ] - [ 0.0000591400000000, -0.0000098300000000, 0.0000063100000000 ] - [ 0.0003456300000000, -0.0000739000000000, 0.0000419300000000 ] - [ 0.0000581100000000, -0.0000044900000000, -0.0000010400000000 ] - [ -0.0006849400000000, -0.0008585500000000, -0.0000170700000000 ] - [ -0.0001339000000000, -0.0003555900000000, -0.0004230000000000 ] - [ -0.0199894300000000, 0.0031684000000000, 0.0192329600000000 ] - [ -0.0001405300000000, -0.0003542400000000, -0.0004071500000000 ] - [ -0.0214110700000000, -0.0147791100000000, -0.0174606700000000 ] - [ 0.0000570100000000, 0.0003417000000000, -0.0003712200000000 ] - [ -0.0006862500000000, 0.0006368700000000, -0.0008190200000000 ] - [ 0.0000792900000000, 0.0003264800000000, -0.0004182600000000 ] - [ 0.0003657800000000, -0.0006139200000000, 0.0004781100000000 ] - [ 0.0002424500000000, -0.0002569600000000, 0.0003439600000000 ] - [ 0.0002681500000000, -0.0004999600000000, 0.0004607400000000 ] - [ 0.0001602400000000, -0.0003173800000000, 0.0003904000000000 ] - [ 0.0001939600000000, 0.0007382900000000, 0.0002141200000000 ] - [ -0.0000540000000000, 0.0002590500000000, 0.0004251100000000 ] - [ 0.0001338700000000, 0.0004319400000000, 0.0004234200000000 ] - [ 0.0000247600000000, 0.0001739900000000, 0.0005445400000000 ] - [ 0.0007975100000000, 0.0001846300000000, -0.0000237300000000 ] - [ 0.0001500300000000, 0.0003639400000000, 0.0004407300000000 ] - [ 0.0004026700000000, 0.0002753400000000, 0.0002833100000000 ] - [ 0.0001368900000000, 0.0003854800000000, 0.0004182100000000 ] - [ 0.0003016800000000, -0.0004194900000000, 0.0003209900000000 ] - [ -0.0000930000000000, -0.0003839900000000, 0.0004087100000000 ] - [ 0.0004470700000000, 0.0003588100000000, 0.0008737100000000 ] - [ -0.0000917800000000, -0.0003916300000000, 0.0004091900000000 ] - [ -0.0002682700000000, 0.0004377100000000, -0.0005111800000000 ] - [ -0.0002454500000000, 0.0004748600000000, -0.0003648400000000 ] - [ -0.0017250300000000, -0.0006433500000000, -0.0013435100000000 ] - [ -0.0002739500000000, 0.0005367200000000, -0.0003579000000000 ] - [ -0.0008337400000000, 0.0000685000000000, 0.0002790700000000 ] - [ -0.0001341200000000, -0.0004841300000000, -0.0004357800000000 ] - [ -0.0002497900000000, -0.0003427200000000, -0.0003523800000000 ] - [ -0.0000770700000000, -0.0004179900000000, -0.0005729100000000 ] - [ 0.0006719300000000, 0.0000946600000000, 0.0007083000000000 ] - [ 0.0001959800000000, -0.0000588800000000, 0.0005648600000000 ] - [ 0.0003818600000000, 0.0000647400000000, 0.0005558000000000 ] - [ 0.0002097200000000, -0.0000367900000000, 0.0005673600000000 ] - [ -0.0000434300000000, -0.0001797900000000, 0.0002928500000000 ] - [ -0.0001570200000000, 0.0000583500000000, 0.0005741900000000 ] - [ 0.0001813200000000, -0.0007247800000000, 0.0008151400000000 ] - [ -0.0000552500000000, 0.0002012300000000, 0.0006299100000000 ] - [ -0.0009043900000000, 0.0004815000000000, -0.0005442800000000 ] - [ -0.0002504100000000, -0.0000605400000000, -0.0005870800000000 ] - [ -0.0009112800000000, 0.0006259200000000, -0.0012876600000000 ] - [ -0.0002902900000000, -0.0001844800000000, -0.0004908500000000 ] - [ -0.0059841100000000, 0.0094677200000000, -0.0052106400000000 ] - [ 0.0001471500000000, -0.0000150300000000, -0.0005770000000000 ] - [ 0.0001626100000000, -0.0001197300000000, -0.0004187200000000 ] - [ 0.0001678200000000, 0.0000202600000000, -0.0005745800000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0004527500000000, -0.0584265700000000, -0.0179763400000000 ] - [ -0.0002804200000000, 0.0003944500000000, -0.0002682200000000 ] - [ -0.0003399100000000, -0.0016385300000000, -0.0005420000000000 ] - [ -0.0002795300000000, 0.0002571300000000, -0.0002662800000000 ] - [ 0.0003364400000000, -0.0004019700000000, -0.0001315400000000 ] - [ 0.0002306600000000, 0.0009682900000000, -0.0004659200000000 ] - [ 0.0013865700000000, -0.0004052800000000, -0.0012332900000000 ] - [ 0.0002522500000000, 0.0009683500000000, -0.0004115100000000 ] - [ 0.0001210100000000, -0.0002492600000000, 0.0004387600000000 ] - [ 0.0004514500000000, -0.0002486800000000, 0.0003042500000000 ] - [ -0.0002172900000000, -0.0000132400000000, 0.0001180100000000 ] - [ 0.0006238000000000, -0.0000149600000000, 0.0004477000000000 ] - [ -0.0004716700000000, 0.0002844600000000, 0.0002449000000000 ] - [ -0.0001485800000000, 0.0006095200000000, 0.0004444500000000 ] - [ -0.0003647000000000, 0.0002857100000000, 0.0004281400000000 ] - [ -0.0002153800000000, 0.0005156600000000, 0.0003182800000000 ] - [ 0.0001611800000000, -0.0001475400000000, 0.0004202800000000 ] - [ 0.0002960600000000, 0.0006949200000000, 0.0004087900000000 ] - [ -0.0001182600000000, -0.0006692900000000, 0.0000633600000000 ] - [ 0.0003022300000000, 0.0007779000000000, 0.0004314700000000 ] - [ -0.0002752800000000, -0.0009762900000000, 0.0004087100000000 ] - [ -0.0003060400000000, 0.0000792900000000, 0.0002898100000000 ] - [ -0.0002303200000000, -0.0008624400000000, 0.0004087600000000 ] - [ -0.0002976800000000, 0.0000353600000000, 0.0003037700000000 ] - [ -0.0007876400000000, 0.0036873300000000, -0.0006499400000000 ] - [ -0.0002464800000000, 0.0015587100000000, -0.0005368200000000 ] - [ -0.0003130100000000, 0.0009501300000000, -0.0005506600000000 ] - [ -0.0002941900000000, 0.0008872300000000, -0.0003390900000000 ] - [ 0.0007124800000000, 0.0002905100000000, 0.0001170600000000 ] - [ -0.0000044900000000, 0.0001312800000000, -0.0006801100000000 ] - [ 0.0003601800000000, 0.0001289500000000, -0.0006706900000000 ] - [ 0.0001134100000000, 0.0002930100000000, 0.0000934800000000 ] - [ -0.0003195900000000, -0.0004359500000000, -0.0000382300000000 ] - [ -0.0007327700000000, 0.0003725000000000, 0.0002761000000000 ] - [ -0.0003900300000000, -0.0003908600000000, 0.0003448600000000 ] - [ -0.0006869600000000, 0.0003393100000000, 0.0001823700000000 ] - [ 0.0007329800000000, -0.0001856800000000, 0.0003457600000000 ] - [ 0.0006061800000000, 0.0002291600000000, 0.0001891200000000 ] - [ 0.0009185500000000, -0.0002765500000000, 0.0001452700000000 ] - [ 0.0005422100000000, 0.0003744200000000, 0.0001771200000000 ] - [ 0.0007916700000000, 0.0032441800000000, 0.0038997000000000 ] - [ 0.0006860800000000, 0.0007466000000000, -0.0005144100000000 ] - [ 0.0009956800000000, 0.0000734900000000, -0.0014558200000000 ] - [ 0.0006869200000000, 0.0005935900000000, -0.0001241300000000 ] - [ -0.0076710500000000, 0.0029026500000000, 0.0016192200000000 ] - [ -0.0005571600000000, 0.0006439100000000, -0.0002985400000000 ] - [ -0.0010885600000000, -0.0006525800000000, -0.0003515200000000 ] - [ -0.0005937000000000, 0.0005263500000000, -0.0001611300000000 ] - [ -0.0011787500000000, -0.0001620400000000, -0.0002764500000000 ] - [ -0.0005783800000000, 0.0002720100000000, -0.0005590200000000 ] - [ -0.0007811700000000, -0.0001969500000000, -0.0005402700000000 ] - [ -0.0005933600000000, 0.0002553400000000, -0.0004428400000000 ] - [ 0.0033610300000000, 0.0040824800000000, -0.0000179100000000 ] - [ -0.0009446900000000, 0.0008061600000000, 0.0005254300000000 ] - [ -0.0004004100000000, -0.0003360500000000, 0.0007925900000000 ] - [ -0.0007532400000000, 0.0004694800000000, 0.0005158200000000 ] - [ -0.0003233700000000, 0.0015200200000000, -0.0043549300000000 ] - [ 0.0006878000000000, 0.0005911500000000, 0.0006005400000000 ] - [ 0.0007950900000000, 0.0010924400000000, 0.0041035400000000 ] - [ 0.0006573400000000, 0.0005206400000000, 0.0004291400000000 ] - [ 0.0006579100000000, -0.0003062000000000, -0.0005716200000000 ] - [ 0.0006924200000000, 0.0002818400000000, -0.0004793900000000 ] - [ 0.0002715000000000, -0.0004316400000000, -0.0004011200000000 ] - [ 0.0007094200000000, 0.0004101500000000, -0.0005308000000000 ] - [ 0.0005039600000000, 0.0004206800000000, 0.0001763200000000 ] - [ 0.0000137700000000, -0.0003119100000000, -0.0002933700000000 ] - [ 0.0003713400000000, 0.0003949200000000, -0.0006627700000000 ] - [ 0.0000306800000000, -0.0002585900000000, -0.0002434500000000 ] - [ -0.0012894200000000, 0.0039677600000000, -0.0007892500000000 ] - [ -0.0003191800000000, -0.0004786600000000, -0.0003088100000000 ] - [ 0.0002146600000000, 0.0002521400000000, -0.0005636700000000 ] - [ -0.0002106500000000, -0.0002471400000000, -0.0002545400000000 ] - [ -0.0004984600000000, 0.0001790400000000, 0.0000250700000000 ] - [ 0.0000525400000000, -0.0002011400000000, 0.0003145400000000 ] - [ -0.0002741000000000, 0.0001034000000000, 0.0003436000000000 ] - [ 0.0000392900000000, -0.0001961600000000, 0.0002288700000000 ] - [ -0.0002830000000000, 0.0002798100000000, 0.0003736000000000 ] - [ 0.0001494500000000, -0.0002093900000000, 0.0002555100000000 ] - [ 0.0013467700000000, 0.0022366100000000, 0.0007776700000000 ] - [ 0.0001723900000000, -0.0002948200000000, 0.0002971400000000 ] - [ 0.0000466100000000, 0.0010033800000000, 0.0002985600000000 ] - [ -0.0000243900000000, -0.0002882600000000, 0.0000072000000000 ] - [ 0.0000657200000000, 0.0007845100000000, 0.0002293300000000 ] - [ -0.0000125700000000, -0.0002598100000000, -0.0000069900000000 ] - [ 0.0004521300000000, -0.0004288400000000, 0.0000058300000000 ] - [ -0.0003601900000000, -0.0004480200000000, 0.0000946200000000 ] - [ 0.0001932000000000, -0.0000268900000000, 0.0000319800000000 ] - [ -0.0001700900000000, -0.0001109200000000, -0.0000608000000000 ] - [ -0.0005087000000000, -0.0002557900000000, 0.0002277800000000 ] - [ 0.0003927000000000, -0.0004633500000000, -0.0001119100000000 ] - [ -0.0003345800000000, -0.0001932800000000, -0.0001142600000000 ] - [ 0.0001538000000000, -0.0002051800000000, 0.0001035200000000 ] - [ -0.0000668100000000, 0.0010845900000000, 0.0000383500000000 ] - [ 0.0000448900000000, -0.0003014700000000, -0.0000060400000000 ] - [ -0.0000852000000000, 0.0003970700000000, -0.0000417900000000 ] - [ 0.0000395600000000, -0.0002357100000000, 0.0000031200000000 ] - [ 0.0008217700000000, 0.0015094300000000, -0.0002536800000000 ] - [ -0.0002355600000000, -0.0009446000000000, -0.0003790100000000 ] - [ -0.0076812400000000, 0.0031876800000000, 0.0075242800000000 ] - [ -0.0001697800000000, -0.0009554600000000, -0.0003198800000000 ] - [ 0.0155095500000000, 0.0138384700000000, 0.0133527600000000 ] - [ -0.0000030900000000, -0.0003364400000000, -0.0004346200000000 ] - [ 0.0003298700000000, 0.0013131200000000, 0.0000382200000000 ] - [ 0.0000554400000000, -0.0001850600000000, -0.0005076400000000 ] - [ 0.0002332500000000, -0.0004124300000000, 0.0003749500000000 ] - [ 0.0000686700000000, -0.0005174100000000, 0.0005140900000000 ] - [ 0.0001455800000000, -0.0003438400000000, 0.0003773300000000 ] - [ 0.0000787900000000, -0.0004838700000000, 0.0004153500000000 ] - [ -0.0001472300000000, 0.0004766300000000, 0.0005167400000000 ] - [ -0.0001051000000000, 0.0001302600000000, 0.0003455500000000 ] - [ -0.0001960500000000, 0.0004605700000000, 0.0002554700000000 ] - [ -0.0000044800000000, 0.0000240800000000, 0.0005947700000000 ] - [ 0.0002915900000000, 0.0008391100000000, 0.0003348900000000 ] - [ 0.0000810200000000, 0.0000066700000000, 0.0004822100000000 ] - [ 0.0001920100000000, 0.0006935300000000, 0.0003474400000000 ] - [ 0.0000529200000000, 0.0000609100000000, 0.0004232600000000 ] - [ -0.0001050000000000, 0.0001450400000000, 0.0005070900000000 ] - [ -0.0001231200000000, -0.0007041300000000, 0.0003602600000000 ] - [ -0.0000012800000000, 0.0003835100000000, 0.0004842400000000 ] - [ -0.0001851100000000, -0.0007457200000000, 0.0003896500000000 ] - [ 0.0008751900000000, -0.0002238300000000, 0.0001790600000000 ] - [ -0.0000497000000000, -0.0003244400000000, -0.0006457000000000 ] - [ -0.0000290100000000, -0.0005721500000000, -0.0017356000000000 ] - [ -0.0001626100000000, -0.0002561300000000, -0.0001667700000000 ] - [ 0.0001453700000000, -0.0019925700000000, -0.0007263100000000 ] - [ 0.0008098100000000, -0.0014561400000000, 0.0004115000000000 ] - [ -0.0000405500000000, -0.0006250400000000, -0.0001637700000000 ] - [ 0.0002162500000000, -0.0008944600000000, -0.0005171300000000 ] - [ 0.0000961600000000, 0.0003703100000000, 0.0007155500000000 ] - [ 0.0002143800000000, -0.0003489700000000, 0.0005338100000000 ] - [ 0.0000423600000000, 0.0003134600000000, 0.0005777000000000 ] - [ 0.0002307600000000, -0.0002760600000000, 0.0005497900000000 ] - [ -0.0002235900000000, 0.0002012500000000, 0.0002642100000000 ] - [ -0.0001737800000000, -0.0002335100000000, 0.0006354100000000 ] - [ -0.0002181600000000, 0.0002564700000000, 0.0006590200000000 ] - [ -0.0001792000000000, -0.0003499100000000, 0.0004993200000000 ] - [ -0.0016056900000000, 0.0005816100000000, -0.0010688400000000 ] - [ -0.0000972100000000, -0.0005479400000000, -0.0005019600000000 ] - [ -0.0007374000000000, -0.0002009100000000, 0.0013320000000000 ] - [ -0.0001657200000000, -0.0006461700000000, -0.0007157100000000 ] - [ -0.0042791000000000, 0.0178985100000000, -0.0075221400000000 ] - [ 0.0000965000000000, -0.0008362500000000, -0.0006613100000000 ] - [ 0.0003947500000000, 0.0008412300000000, -0.0015096900000000 ] - [ 0.0001870100000000, -0.0005245200000000, -0.0005371000000000 ]- atom: 1 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0008640300000000, 0.0582441100000000, 0.0164199100000000 ] - [ -0.0002761900000000, -0.0010668300000000, -0.0004421100000000 ] - [ -0.0002158100000000, 0.0009650000000000, -0.0001702500000000 ] - [ -0.0002774600000000, -0.0009293300000000, -0.0004440400000000 ] - [ 0.0002097800000000, 0.0010731800000000, -0.0005994700000000 ] - [ 0.0003264000000000, -0.0002948600000000, -0.0002457500000000 ] - [ -0.0008386900000000, 0.0010699500000000, 0.0005333400000000 ] - [ 0.0003049900000000, -0.0002947700000000, -0.0003007200000000 ] - [ 0.0004358700000000, -0.0004238300000000, 0.0002736700000000 ] - [ 0.0001065600000000, -0.0004232900000000, 0.0004079400000000 ] - [ 0.0007706600000000, -0.0006574700000000, 0.0005922200000000 ] - [ -0.0000681800000000, -0.0006592500000000, 0.0002635100000000 ] - [ -0.0000860900000000, 0.0003889300000000, 0.0004655100000000 ] - [ -0.0004085500000000, 0.0000631800000000, 0.0002661900000000 ] - [ -0.0001928100000000, 0.0003877400000000, 0.0002818300000000 ] - [ -0.0003422100000000, 0.0001566300000000, 0.0003911600000000 ] - [ 0.0003955000000000, 0.0008197400000000, 0.0002911700000000 ] - [ 0.0002607400000000, -0.0000215800000000, 0.0003016600000000 ] - [ 0.0006806800000000, 0.0013400800000000, 0.0006474600000000 ] - [ 0.0002543500000000, -0.0001047100000000, 0.0002788100000000 ] - [ -0.0002837300000000, 0.0003032100000000, 0.0003034500000000 ] - [ -0.0002510600000000, -0.0007515700000000, 0.0004221200000000 ] - [ -0.0003292600000000, 0.0001899300000000, 0.0003034500000000 ] - [ -0.0002591900000000, -0.0007076300000000, 0.0004077700000000 ] - [ 0.0002371700000000, -0.0030633200000000, -0.0000638100000000 ] - [ -0.0003088000000000, -0.0008829600000000, -0.0001740900000000 ] - [ -0.0002445300000000, -0.0002763800000000, -0.0001644000000000 ] - [ -0.0002622500000000, -0.0002143100000000, -0.0003731300000000 ] - [ -0.0001548700000000, -0.0009652300000000, -0.0008266200000000 ] - [ 0.0005618100000000, -0.0008008900000000, -0.0000287400000000 ] - [ 0.0001968400000000, -0.0008031100000000, -0.0000408100000000 ] - [ 0.0004433500000000, -0.0009628000000000, -0.0008029300000000 ] - [ -0.0009810000000000, 0.0004360600000000, 0.0004804000000000 ] - [ -0.0005674300000000, -0.0003723100000000, 0.0001649800000000 ] - [ -0.0009101000000000, 0.0003916200000000, 0.0000947400000000 ] - [ -0.0006133400000000, -0.0003386800000000, 0.0002577800000000 ] - [ 0.0005656800000000, 0.0001847600000000, 0.0000950700000000 ] - [ 0.0006937900000000, -0.0002285300000000, 0.0002513400000000 ] - [ 0.0003816600000000, 0.0002745800000000, 0.0002946900000000 ] - [ 0.0007571200000000, -0.0003740600000000, 0.0002635300000000 ] - [ 0.0005042500000000, -0.0032270200000000, -0.0043132100000000 ] - [ 0.0006145000000000, -0.0007468300000000, 0.0000758300000000 ] - [ 0.0003077300000000, -0.0000745700000000, 0.0010079400000000 ] - [ 0.0006138500000000, -0.0005925900000000, -0.0003179000000000 ] - [ 0.0064179100000000, -0.0029018500000000, -0.0020680400000000 ] - [ -0.0007421200000000, -0.0006432600000000, -0.0001424000000000 ] - [ -0.0002112000000000, 0.0006550100000000, -0.0000912000000000 ] - [ -0.0007060900000000, -0.0005264000000000, -0.0002795500000000 ] - [ -0.0001727400000000, 0.0001612900000000, -0.0007277800000000 ] - [ -0.0007715000000000, -0.0002714600000000, -0.0004462600000000 ] - [ -0.0005686000000000, 0.0001958400000000, -0.0004658900000000 ] - [ -0.0007562000000000, -0.0002549300000000, -0.0005635500000000 ] - [ -0.0046723900000000, -0.0040575500000000, 0.0010169800000000 ] - [ -0.0004026400000000, -0.0008065300000000, 0.0004802500000000 ] - [ -0.0009466300000000, 0.0003322100000000, 0.0002121100000000 ] - [ -0.0005963800000000, -0.0004682900000000, 0.0004902700000000 ] - [ 0.0016762100000000, -0.0015222000000000, 0.0053732400000000 ] - [ 0.0006621200000000, -0.0005907700000000, 0.0004059000000000 ] - [ 0.0005555900000000, -0.0010918100000000, -0.0031146200000000 ] - [ 0.0006925200000000, -0.0005203600000000, 0.0005762900000000 ] - [ 0.0006904400000000, 0.0003067000000000, -0.0004343100000000 ] - [ 0.0006572100000000, -0.0002817800000000, -0.0005265700000000 ] - [ 0.0010768600000000, 0.0004327900000000, -0.0006054300000000 ] - [ 0.0006399500000000, -0.0004092600000000, -0.0004751500000000 ] - [ -0.0003330100000000, -0.0004221600000000, -0.0007183600000000 ] - [ 0.0001549500000000, 0.0003119900000000, -0.0002490200000000 ] - [ -0.0002005300000000, -0.0003968000000000, 0.0001203600000000 ] - [ 0.0001380500000000, 0.0002586100000000, -0.0002985000000000 ] - [ 0.0010252200000000, -0.0037860600000000, 0.0002131200000000 ] - [ 0.0001513000000000, 0.0004793800000000, -0.0002331900000000 ] - [ -0.0003834800000000, -0.0002511800000000, 0.0000215700000000 ] - [ 0.0000419900000000, 0.0002466900000000, -0.0002877700000000 ] - [ 0.0003312100000000, -0.0001770100000000, 0.0005154300000000 ] - [ -0.0002211500000000, 0.0002008800000000, 0.0002271600000000 ] - [ 0.0001068800000000, -0.0001014800000000, 0.0001988400000000 ] - [ -0.0002076400000000, 0.0001958000000000, 0.0003133500000000 ] - [ 0.0004501400000000, -0.0002797500000000, 0.0001690400000000 ] - [ 0.0000191500000000, 0.0002093800000000, 0.0002866100000000 ] - [ -0.0012454100000000, -0.0022827400000000, -0.0002580000000000 ] - [ -0.0000037600000000, 0.0002942700000000, 0.0002450400000000 ] - [ -0.0000416100000000, -0.0010083800000000, -0.0003105700000000 ] - [ 0.0000245400000000, 0.0002882400000000, -0.0000073600000000 ] - [ -0.0000681000000000, -0.0007837000000000, -0.0002324900000000 ] - [ 0.0000125200000000, 0.0002596800000000, 0.0000071000000000 ] - [ -0.0004509200000000, 0.0004276600000000, -0.0000058200000000 ] - [ 0.0003603000000000, 0.0004480000000000, -0.0000947300000000 ] - [ -0.0001925000000000, 0.0000263100000000, -0.0000319500000000 ] - [ 0.0001705000000000, 0.0001115800000000, 0.0000608000000000 ] - [ 0.0005083700000000, 0.0002545000000000, -0.0002292800000000 ] - [ -0.0003926300000000, 0.0004627400000000, 0.0001105600000000 ] - [ 0.0003338200000000, 0.0001929600000000, 0.0001150400000000 ] - [ -0.0001539300000000, 0.0002048400000000, -0.0001024500000000 ] - [ 0.0000694300000000, -0.0010832800000000, -0.0000378200000000 ] - [ -0.0000448400000000, 0.0003013700000000, 0.0000060300000000 ] - [ 0.0000873300000000, -0.0003970200000000, 0.0000423700000000 ] - [ -0.0000394400000000, 0.0002355500000000, -0.0000031500000000 ] - [ -0.0010423000000000, -0.0022386500000000, -0.0005637000000000 ] - [ 0.0000169200000000, 0.0002169900000000, -0.0004436700000000 ] - [ 0.0074464400000000, -0.0038408600000000, -0.0083272600000000 ] - [ -0.0000486200000000, 0.0002276400000000, -0.0005022200000000 ] - [ -0.0148380600000000, -0.0129399900000000, -0.0137359200000000 ] - [ 0.0002211700000000, 0.0010647300000000, -0.0003877100000000 ] - [ -0.0001161700000000, -0.0005803900000000, -0.0008613700000000 ] - [ 0.0001626700000000, 0.0009126100000000, -0.0003139800000000 ] - [ -0.0000134800000000, -0.0003151200000000, 0.0004461100000000 ] - [ 0.0001501800000000, -0.0002110500000000, 0.0003069600000000 ] - [ 0.0000730600000000, -0.0003835400000000, 0.0004446500000000 ] - [ 0.0001397900000000, -0.0002447800000000, 0.0004064300000000 ] - [ -0.0000707700000000, 0.0002506600000000, 0.0003055200000000 ] - [ -0.0001131600000000, 0.0005971600000000, 0.0004766200000000 ] - [ -0.0000214300000000, 0.0002664800000000, 0.0005681300000000 ] - [ -0.0002129300000000, 0.0007020900000000, 0.0002294100000000 ] - [ -0.0000728300000000, -0.0001094700000000, 0.0004886400000000 ] - [ 0.0001373100000000, 0.0007204000000000, 0.0003400400000000 ] - [ 0.0000272300000000, 0.0000347600000000, 0.0004744900000000 ] - [ 0.0001655300000000, 0.0006661700000000, 0.0003993400000000 ] - [ -0.0001125400000000, -0.0008729500000000, 0.0003147400000000 ] - [ -0.0000951800000000, -0.0000242300000000, 0.0004612400000000 ] - [ -0.0002162800000000, -0.0011132700000000, 0.0003379400000000 ] - [ -0.0000332100000000, 0.0000171900000000, 0.0004324900000000 ] - [ -0.0010907800000000, 0.0009473500000000, -0.0009974400000000 ] - [ -0.0001695500000000, 0.0010527500000000, -0.0001761400000000 ] - [ -0.0001932400000000, 0.0012931300000000, 0.0009148500000000 ] - [ -0.0000565200000000, 0.0009843500000000, -0.0006535700000000 ] - [ 0.0000729300000000, 0.0012649400000000, -0.0000993000000000 ] - [ -0.0005961000000000, 0.0007286600000000, -0.0012390900000000 ] - [ 0.0002563700000000, -0.0001014400000000, -0.0006574200000000 ] - [ 0.0000022500000000, 0.0001654400000000, -0.0003050400000000 ] - [ 0.0002898500000000, -0.0003706300000000, 0.0004120500000000 ] - [ 0.0001714100000000, 0.0003487300000000, 0.0005937300000000 ] - [ 0.0003437000000000, -0.0003138500000000, 0.0005502700000000 ] - [ 0.0001552300000000, 0.0002759400000000, 0.0005782800000000 ] - [ -0.0001596600000000, -0.0002008700000000, 0.0008622600000000 ] - [ -0.0002097500000000, 0.0002331100000000, 0.0004923300000000 ] - [ -0.0001644300000000, -0.0002536600000000, 0.0004698000000000 ] - [ -0.0002039800000000, 0.0003502400000000, 0.0006291800000000 ] - [ 0.0012154900000000, -0.0005747600000000, -0.0000576500000000 ] - [ -0.0002893400000000, 0.0005468500000000, -0.0006262900000000 ] - [ 0.0003418100000000, 0.0002027100000000, -0.0024519500000000 ] - [ -0.0002204800000000, 0.0006455100000000, -0.0004110500000000 ] - [ 0.0050836600000000, -0.0187523000000000, 0.0068552000000000 ] - [ 0.0002865700000000, 0.0008349500000000, -0.0004675600000000 ] - [ -0.0000120400000000, -0.0008425600000000, 0.0003824300000000 ] - [ 0.0001965500000000, 0.0005245800000000, -0.0005905600000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0006144000000000, -0.0175425400000000, -0.0631994000000000 ] - [ -0.0002724900000000, -0.0002492700000000, -0.0003826800000000 ] - [ -0.0002808500000000, -0.0005222500000000, 0.0008923300000000 ] - [ -0.0002914400000000, -0.0002472700000000, -0.0003038100000000 ] - [ 0.0023875400000000, 0.0012201600000000, 0.0016008200000000 ] - [ 0.0002811600000000, 0.0003920600000000, -0.0003679000000000 ] - [ -0.0015706200000000, 0.0001021400000000, 0.0015822100000000 ] - [ 0.0002823900000000, 0.0004467800000000, -0.0003675400000000 ] - [ 0.0001959500000000, -0.0002841900000000, 0.0004539100000000 ] - [ 0.0002543900000000, -0.0004191900000000, 0.0004539100000000 ] - [ 0.0003561300000000, -0.0004283000000000, 0.0003122200000000 ] - [ 0.0004139400000000, -0.0000996900000000, 0.0003124100000000 ] - [ -0.0004095800000000, 0.0002258900000000, 0.0002215700000000 ] - [ -0.0002544200000000, 0.0004257000000000, 0.0002877400000000 ] - [ -0.0002597000000000, 0.0004092200000000, 0.0004661700000000 ] - [ -0.0002890900000000, 0.0003003200000000, 0.0004307800000000 ] - [ -0.0002393400000000, 0.0004013500000000, 0.0009201000000000 ] - [ 0.0002784000000000, 0.0003900900000000, 0.0003935300000000 ] - [ 0.0011116800000000, 0.0000446000000000, 0.0001331100000000 ] - [ 0.0002696600000000, 0.0004129700000000, 0.0003406100000000 ] - [ -0.0002526000000000, -0.0003893000000000, 0.0001187200000000 ] - [ -0.0002837600000000, -0.0002700500000000, 0.0003194600000000 ] - [ -0.0004110500000000, -0.0003894500000000, 0.0006721300000000 ] - [ -0.0002743900000000, -0.0002842900000000, 0.0003737100000000 ] - [ -0.0000752900000000, 0.0006378800000000, -0.0010795000000000 ] - [ -0.0003327600000000, 0.0005173200000000, -0.0007475100000000 ] - [ -0.0002631900000000, 0.0005270100000000, 0.0013493400000000 ] - [ -0.0002671700000000, 0.0003201500000000, -0.0000140800000000 ] - [ 0.0006981700000000, 0.0001117200000000, -0.0002606600000000 ] - [ 0.0004537300000000, -0.0006514200000000, -0.0003738900000000 ] - [ 0.0001781000000000, -0.0006622700000000, -0.0003712500000000 ] - [ 0.0000683700000000, 0.0001362900000000, -0.0002579400000000 ] - [ -0.0011014400000000, -0.0003621700000000, 0.0000964500000000 ] - [ -0.0007076800000000, 0.0001037500000000, 0.0002241200000000 ] - [ -0.0003680600000000, 0.0000725900000000, 0.0004200500000000 ] - [ -0.0006484400000000, 0.0000037900000000, 0.0002377300000000 ] - [ 0.0006508300000000, 0.0000694800000000, 0.0004163800000000 ] - [ 0.0006535900000000, 0.0000159400000000, 0.0002758900000000 ] - [ 0.0007220400000000, -0.0002220600000000, -0.0000108500000000 ] - [ 0.0006411700000000, 0.0000998200000000, 0.0001460400000000 ] - [ 0.0006806900000000, 0.0039778000000000, 0.0021952500000000 ] - [ 0.0006401100000000, 0.0000113000000000, -0.0002790000000000 ] - [ 0.0004621500000000, -0.0008678600000000, 0.0005531500000000 ] - [ 0.0006432200000000, 0.0001028900000000, -0.0001009300000000 ] - [ -0.0019988400000000, 0.0018553600000000, -0.0027463100000000 ] - [ -0.0006341900000000, 0.0000561300000000, -0.0003069200000000 ] - [ -0.0004142600000000, -0.0001862400000000, 0.0009050300000000 ] - [ -0.0006409300000000, 0.0000968600000000, -0.0001202100000000 ] - [ -0.0010352200000000, 0.0001779600000000, -0.0008057700000000 ] - [ -0.0006994200000000, 0.0000101500000000, -0.0005643500000000 ] - [ -0.0005670000000000, -0.0000909500000000, -0.0002512500000000 ] - [ -0.0006264200000000, 0.0000884000000000, -0.0004268600000000 ] - [ -0.0003646200000000, 0.0000978800000000, -0.0000757200000000 ] - [ -0.0006408700000000, 0.0000981700000000, 0.0003721900000000 ] - [ -0.0006844500000000, -0.0000987200000000, 0.0015879900000000 ] - [ -0.0007033600000000, 0.0000588600000000, 0.0006248100000000 ] - [ 0.0018605500000000, -0.0035049100000000, 0.0055743800000000 ] - [ 0.0006687400000000, 0.0001479100000000, 0.0005357100000000 ] - [ 0.0003882500000000, 0.0046475400000000, 0.0059242200000000 ] - [ 0.0006956200000000, 0.0000344500000000, 0.0004801100000000 ] - [ 0.0006609500000000, -0.0000919500000000, -0.0003587100000000 ] - [ 0.0006740200000000, 0.0000512800000000, -0.0004587800000000 ] - [ 0.0006456600000000, 0.0000500800000000, -0.0006146400000000 ] - [ 0.0006972800000000, 0.0000185800000000, -0.0005455900000000 ] - [ -0.0000956700000000, 0.0002588300000000, -0.0000276100000000 ] - [ 0.0000510800000000, -0.0000897400000000, -0.0002589200000000 ] - [ 0.0004681700000000, -0.0003089500000000, -0.0004550500000000 ] - [ 0.0000845300000000, 0.0000081400000000, -0.0002811600000000 ] - [ 0.0001865000000000, -0.0005303400000000, 0.0005136200000000 ] - [ -0.0000802800000000, -0.0000636000000000, -0.0002304700000000 ] - [ 0.0000178100000000, 0.0000145900000000, -0.0007909500000000 ] - [ -0.0000922400000000, -0.0000247500000000, -0.0003003700000000 ] - [ -0.0003471500000000, -0.0001528900000000, 0.0004146700000000 ] - [ -0.0001017600000000, 0.0000064200000000, 0.0003022600000000 ] - [ 0.0001215900000000, 0.0002775900000000, 0.0001524500000000 ] - [ -0.0000547700000000, -0.0000658700000000, 0.0002394900000000 ] - [ 0.0002730800000000, 0.0000992600000000, -0.0001784900000000 ] - [ 0.0000964400000000, -0.0000398000000000, 0.0002370100000000 ] - [ 0.0007096100000000, 0.0005800500000000, 0.0011499100000000 ] - [ 0.0001134400000000, -0.0000286000000000, 0.0003050200000000 ] - [ -0.0028783400000000, 0.0009401600000000, 0.0050680700000000 ] - [ 0.0000098700000000, -0.0000384800000000, 0.0000049500000000 ] - [ -0.0007521900000000, 0.0002484200000000, -0.0010673600000000 ] - [ 0.0000069900000000, -0.0000374000000000, -0.0000040200000000 ] - [ 0.0001059000000000, -0.0001128200000000, 0.0000525900000000 ] - [ -0.0000344000000000, -0.0000010800000000, 0.0000934100000000 ] - [ -0.0000454200000000, 0.0000320300000000, -0.0000790800000000 ] - [ -0.0000487100000000, -0.0000297600000000, -0.0001015100000000 ] - [ 0.0001460400000000, 0.0002802100000000, 0.0001221300000000 ] - [ 0.0002470400000000, -0.0002830000000000, 0.0000833600000000 ] - [ -0.0002744700000000, -0.0003651400000000, -0.0000842000000000 ] - [ -0.0000521900000000, 0.0001124400000000, -0.0000301700000000 ] - [ 0.0002778100000000, 0.0001414800000000, 0.0004054100000000 ] - [ 0.0000000000000000, -0.0000387900000000, 0.0000190300000000 ] - [ -0.0001521200000000, 0.0000772800000000, -0.0004392000000000 ] - [ -0.0000076900000000, -0.0000331500000000, -0.0000192400000000 ] - [ -0.0002237700000000, -0.0004304000000000, -0.0021693400000000 ] - [ -0.0001265300000000, -0.0004557500000000, -0.0004579700000000 ] - [ -0.0174313700000000, 0.0016665700000000, 0.0210688600000000 ] - [ -0.0001302700000000, -0.0004319000000000, -0.0003653700000000 ] - [ 0.0169111400000000, 0.0135074900000000, 0.0168537700000000 ] - [ 0.0000703900000000, 0.0002980700000000, -0.0003527600000000 ] - [ -0.0002746600000000, 0.0007665600000000, -0.0017119700000000 ] - [ 0.0001205200000000, 0.0002771000000000, -0.0004758700000000 ] - [ 0.0002030400000000, -0.0004079000000000, 0.0006877100000000 ] - [ 0.0000597700000000, -0.0003668500000000, 0.0005646900000000 ] - [ 0.0000789600000000, -0.0003473600000000, 0.0002268900000000 ] - [ 0.0001405900000000, -0.0004053000000000, 0.0002915100000000 ] - [ 0.0000174300000000, 0.0005254500000000, 0.0003027900000000 ] - [ -0.0000796200000000, 0.0003006700000000, 0.0003988600000000 ] - [ -0.0002085600000000, 0.0002829100000000, 0.0004191800000000 ] - [ -0.0001338600000000, 0.0003867100000000, 0.0003906600000000 ] - [ 0.0000934900000000, 0.0005198700000000, 0.0009183900000000 ] - [ 0.0001195100000000, 0.0003033900000000, 0.0004824200000000 ] - [ 0.0002710600000000, 0.0003593100000000, -0.0000071100000000 ] - [ 0.0000857500000000, 0.0003151800000000, 0.0003553300000000 ] - [ 0.0001290000000000, -0.0002667700000000, 0.0003889900000000 ] - [ -0.0000976300000000, -0.0004284300000000, 0.0003823800000000 ] - [ -0.0002396500000000, -0.0004197000000000, 0.0003038200000000 ] - [ -0.0001257300000000, -0.0004027100000000, 0.0004154000000000 ] - [ -0.0011096200000000, 0.0015958200000000, -0.0014643300000000 ] - [ -0.0000402100000000, 0.0000648100000000, -0.0006863000000000 ] - [ 0.0004936500000000, -0.0008845200000000, 0.0005207500000000 ] - [ -0.0002394300000000, 0.0004116200000000, -0.0001996600000000 ] - [ -0.0005329200000000, -0.0010144500000000, 0.0004897800000000 ] - [ 0.0001912100000000, -0.0003431300000000, -0.0001308600000000 ] - [ 0.0004796900000000, -0.0000742500000000, -0.0009192300000000 ] - [ 0.0000052200000000, -0.0005470600000000, -0.0006644700000000 ] - [ 0.0003688200000000, 0.0000582200000000, 0.0008612900000000 ] - [ 0.0002009500000000, -0.0000619800000000, 0.0006234200000000 ] - [ 0.0000479300000000, -0.0000072600000000, 0.0003355300000000 ] - [ 0.0002006700000000, -0.0000167900000000, 0.0005062700000000 ] - [ -0.0000873500000000, -0.0001187300000000, 0.0005150900000000 ] - [ -0.0001714700000000, 0.0000074200000000, 0.0005790600000000 ] - [ -0.0003006600000000, 0.0002674700000000, 0.0004622200000000 ] - [ -0.0002241100000000, -0.0001287000000000, 0.0005330900000000 ] - [ -0.0009258400000000, -0.0004756900000000, -0.0015101300000000 ] - [ -0.0001144100000000, 0.0000832300000000, -0.0006715100000000 ] - [ -0.0000335500000000, 0.0013476500000000, 0.0000608900000000 ] - [ -0.0002691100000000, -0.0002409900000000, -0.0004708100000000 ] - [ 0.0024763200000000, -0.0071867900000000, 0.0046986900000000 ] - [ 0.0001659600000000, -0.0001255600000000, -0.0005142600000000 ] - [ 0.0007216700000000, 0.0003578400000000, -0.0029002400000000 ] - [ 0.0002031400000000, -0.0000513800000000, -0.0005933400000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0024120800000000, 0.0168641300000000, 0.0627612500000000 ] - [ -0.0002840900000000, -0.0004230000000000, -0.0003276100000000 ] - [ -0.0002747700000000, -0.0001505400000000, -0.0016036900000000 ] - [ -0.0002655300000000, -0.0004250300000000, -0.0004064700000000 ] - [ -0.0018021700000000, -0.0005464700000000, -0.0022909300000000 ] - [ 0.0002753700000000, 0.0002813600000000, -0.0003442700000000 ] - [ 0.0021568700000000, 0.0005702900000000, -0.0023094600000000 ] - [ 0.0002748300000000, 0.0002266600000000, -0.0003438600000000 ] - [ 0.0003611400000000, -0.0003878000000000, 0.0002580500000000 ] - [ 0.0003031900000000, -0.0002540500000000, 0.0002580400000000 ] - [ 0.0002013500000000, -0.0002440900000000, 0.0004000100000000 ] - [ 0.0001430500000000, -0.0005738300000000, 0.0004001800000000 ] - [ -0.0001486600000000, 0.0004465300000000, 0.0004879800000000 ] - [ -0.0003029200000000, 0.0002475000000000, 0.0004222500000000 ] - [ -0.0002978600000000, 0.0002629400000000, 0.0002444500000000 ] - [ -0.0002681900000000, 0.0003732200000000, 0.0002797200000000 ] - [ 0.0007921900000000, 0.0002722400000000, -0.0002059700000000 ] - [ 0.0002784000000000, 0.0002829700000000, 0.0003168400000000 ] - [ -0.0005569600000000, 0.0006287400000000, 0.0005830100000000 ] - [ 0.0002872700000000, 0.0002602800000000, 0.0003701600000000 ] - [ -0.0003060100000000, -0.0002839600000000, 0.0005925400000000 ] - [ -0.0002734300000000, -0.0004023100000000, 0.0003922500000000 ] - [ -0.0001467600000000, -0.0002840800000000, 0.0000410600000000 ] - [ -0.0002824000000000, -0.0003882400000000, 0.0003383100000000 ] - [ -0.0004784500000000, 0.0000518100000000, 0.0003696300000000 ] - [ -0.0002232200000000, 0.0001545900000000, 0.0000352300000000 ] - [ -0.0002943100000000, 0.0001408600000000, -0.0020619000000000 ] - [ -0.0002893800000000, 0.0003542800000000, -0.0006985200000000 ] - [ -0.0001404300000000, -0.0007847300000000, -0.0004510000000000 ] - [ 0.0001043300000000, -0.0000215700000000, -0.0003389200000000 ] - [ 0.0003797700000000, -0.0000109200000000, -0.0003362600000000 ] - [ 0.0004898000000000, -0.0008073600000000, -0.0004482300000000 ] - [ -0.0001990400000000, 0.0003606100000000, 0.0003430800000000 ] - [ -0.0005923700000000, -0.0001033900000000, 0.0002165200000000 ] - [ -0.0009333400000000, -0.0000741500000000, 0.0000217900000000 ] - [ -0.0006518300000000, -0.0000032700000000, 0.0002033400000000 ] - [ 0.0006483900000000, -0.0000683600000000, 0.0000242300000000 ] - [ 0.0006463200000000, -0.0000160300000000, 0.0001646100000000 ] - [ 0.0005751100000000, 0.0002224700000000, 0.0004514100000000 ] - [ 0.0006580300000000, -0.0000992300000000, 0.0002945800000000 ] - [ 0.0006122500000000, -0.0039473800000000, -0.0026258600000000 ] - [ 0.0006603900000000, -0.0000101300000000, -0.0001634400000000 ] - [ 0.0008419200000000, 0.0008723900000000, -0.0009966200000000 ] - [ 0.0006575000000000, -0.0001031500000000, -0.0003386800000000 ] - [ 0.0006806900000000, -0.0018415500000000, 0.0023181200000000 ] - [ -0.0006655800000000, -0.0000561600000000, -0.0001332700000000 ] - [ -0.0008838700000000, 0.0001860400000000, -0.0013461100000000 ] - [ -0.0006589700000000, -0.0000966600000000, -0.0003205100000000 ] - [ -0.0003154000000000, -0.0001766300000000, -0.0002011300000000 ] - [ -0.0006503200000000, -0.0000100500000000, -0.0004414900000000 ] - [ -0.0007833600000000, 0.0000920800000000, -0.0007535700000000 ] - [ -0.0007234600000000, -0.0000886600000000, -0.0005788100000000 ] - [ -0.0009959500000000, -0.0001176200000000, 0.0010931000000000 ] - [ -0.0007096200000000, -0.0000961100000000, 0.0006338500000000 ] - [ -0.0006648500000000, 0.0000990000000000, -0.0005827400000000 ] - [ -0.0006462700000000, -0.0000588100000000, 0.0003813700000000 ] - [ -0.0005105000000000, 0.0034802200000000, -0.0045340200000000 ] - [ 0.0006811800000000, -0.0001474400000000, 0.0004697100000000 ] - [ 0.0009565000000000, -0.0047013700000000, -0.0049641100000000 ] - [ 0.0006544700000000, -0.0000341500000000, 0.0005261700000000 ] - [ 0.0006883100000000, 0.0000909200000000, -0.0006478200000000 ] - [ 0.0006757900000000, -0.0000509600000000, -0.0005472000000000 ] - [ 0.0007011100000000, -0.0000505300000000, -0.0003905500000000 ] - [ 0.0006523700000000, -0.0000184800000000, -0.0004599900000000 ] - [ 0.0002659800000000, -0.0002577800000000, -0.0005110100000000 ] - [ 0.0001178800000000, 0.0000897300000000, -0.0002828100000000 ] - [ -0.0002982500000000, 0.0003101000000000, -0.0000903900000000 ] - [ 0.0000842800000000, -0.0000082600000000, -0.0002610300000000 ] - [ -0.0003492300000000, 0.0005189300000000, -0.0010534600000000 ] - [ -0.0000892500000000, 0.0000623600000000, -0.0003119300000000 ] - [ -0.0001866700000000, -0.0000154900000000, 0.0002489700000000 ] - [ -0.0000764900000000, 0.0000253000000000, -0.0002417400000000 ] - [ 0.0001795100000000, 0.0001521700000000, 0.0001291100000000 ] - [ -0.0000666200000000, -0.0000064500000000, 0.0002400700000000 ] - [ -0.0002900700000000, -0.0002785800000000, 0.0003892600000000 ] - [ -0.0001134400000000, 0.0000657000000000, 0.0003025300000000 ] - [ -0.0001037700000000, -0.0000982100000000, 0.0007205700000000 ] - [ 0.0000720700000000, 0.0000394700000000, 0.0003052700000000 ] - [ -0.0005453700000000, -0.0005802100000000, -0.0006068400000000 ] - [ 0.0000549000000000, 0.0000283800000000, 0.0002372000000000 ] - [ 0.0027299900000000, -0.0009060400000000, -0.0048978200000000 ] - [ -0.0000101100000000, 0.0000382000000000, -0.0000047200000000 ] - [ 0.0007560900000000, -0.0002481300000000, 0.0010736700000000 ] - [ -0.0000071000000000, 0.0000373000000000, 0.0000040000000000 ] - [ -0.0001033000000000, 0.0001100300000000, -0.0000525100000000 ] - [ 0.0000356500000000, 0.0000025300000000, -0.0000937400000000 ] - [ 0.0000455900000000, -0.0000315800000000, 0.0000792100000000 ] - [ 0.0000490600000000, 0.0000294100000000, 0.0001016900000000 ] - [ -0.0001469800000000, -0.0002798600000000, -0.0001200200000000 ] - [ -0.0002474100000000, 0.0002825900000000, -0.0000831000000000 ] - [ 0.0002748300000000, 0.0003659000000000, 0.0000831100000000 ] - [ 0.0000522000000000, -0.0001129600000000, 0.0000298900000000 ] - [ -0.0002753200000000, -0.0001395400000000, -0.0004062100000000 ] - [ 0.0000002800000000, 0.0000385100000000, -0.0000189800000000 ] - [ 0.0001521900000000, -0.0000769200000000, 0.0004398000000000 ] - [ 0.0000079000000000, 0.0000330300000000, 0.0000193800000000 ] - [ 0.0000050000000000, -0.0002964400000000, 0.0013455500000000 ] - [ -0.0000920000000000, -0.0002722200000000, -0.0003642500000000 ] - [ 0.0180222000000000, -0.0026569000000000, -0.0225702100000000 ] - [ -0.0000882900000000, -0.0002959000000000, -0.0004574100000000 ] - [ -0.0162035000000000, -0.0123409700000000, -0.0174611800000000 ] - [ 0.0001477200000000, 0.0004291500000000, -0.0004685600000000 ] - [ 0.0004915900000000, -0.0000382500000000, 0.0008916500000000 ] - [ 0.0000976700000000, 0.0004508900000000, -0.0003460600000000 ] - [ 0.0000161200000000, -0.0003211800000000, 0.0001348600000000 ] - [ 0.0001587200000000, -0.0003611800000000, 0.0002573600000000 ] - [ 0.0001396400000000, -0.0003818500000000, 0.0005950000000000 ] - [ 0.0000779500000000, -0.0003227000000000, 0.0005303400000000 ] - [ -0.0002356800000000, 0.0002026600000000, 0.0005204900000000 ] - [ -0.0001383700000000, 0.0004261700000000, 0.0004241900000000 ] - [ -0.0000091200000000, 0.0004452000000000, 0.0004023500000000 ] - [ -0.0000844000000000, 0.0003401700000000, 0.0004317200000000 ] - [ 0.0001253900000000, 0.0002074400000000, -0.0000960900000000 ] - [ 0.0000989000000000, 0.0004237300000000, 0.0003404200000000 ] - [ -0.0000510600000000, 0.0003670300000000, 0.0008282100000000 ] - [ 0.0001326600000000, 0.0004122900000000, 0.0004673300000000 ] - [ -0.0003455000000000, -0.0004597800000000, 0.0004340200000000 ] - [ -0.0001207100000000, -0.0003001000000000, 0.0004396400000000 ] - [ 0.0000216600000000, -0.0003081100000000, 0.0005168700000000 ] - [ -0.0000926500000000, -0.0003258500000000, 0.0004062400000000 ] - [ 0.0008865300000000, -0.0008655100000000, 0.0006437200000000 ] - [ -0.0001790900000000, 0.0006629600000000, -0.0001350600000000 ] - [ -0.0007182700000000, 0.0016099900000000, -0.0013560700000000 ] - [ 0.0000207500000000, 0.0003169400000000, -0.0006227600000000 ] - [ 0.0007474500000000, 0.0002914300000000, -0.0013074900000000 ] - [ 0.0000301200000000, -0.0003877200000000, -0.0006870000000000 ] - [ -0.0002640800000000, -0.0006556600000000, 0.0000974100000000 ] - [ 0.0002106300000000, -0.0001784700000000, -0.0001593800000000 ] - [ 0.0000175600000000, -0.0000576200000000, 0.0002673300000000 ] - [ 0.0001848100000000, 0.0000616200000000, 0.0005047200000000 ] - [ 0.0003380900000000, 0.0000083500000000, 0.0007924900000000 ] - [ 0.0001848800000000, 0.0000162000000000, 0.0006217900000000 ] - [ -0.0002955300000000, 0.0001169500000000, 0.0006131900000000 ] - [ -0.0002119700000000, -0.0000071700000000, 0.0005494200000000 ] - [ -0.0000825600000000, -0.0002675300000000, 0.0006650000000000 ] - [ -0.0001592000000000, 0.0001286900000000, 0.0005945300000000 ] - [ 0.0005410700000000, 0.0004729100000000, 0.0003819300000000 ] - [ -0.0002708600000000, -0.0000831800000000, -0.0004558400000000 ] - [ -0.0003585900000000, -0.0013509800000000, -0.0011951500000000 ] - [ -0.0001167700000000, 0.0002398500000000, -0.0006579000000000 ] - [ -0.0020113000000000, 0.0070349600000000, -0.0058509900000000 ] - [ 0.0002178100000000, 0.0001256400000000, -0.0006130800000000 ] - [ -0.0003402000000000, -0.0003602100000000, 0.0017742000000000 ] - [ 0.0001801800000000, 0.0000508000000000, -0.0005347400000000 ]- atom: 33 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0005917000000000, -0.0000047700000000, -0.0008082300000000 ] - [ -0.0002849900000000, -0.0004194800000000, -0.0004135800000000 ] - [ 0.0000041700000000, -0.0000754900000000, -0.0000720300000000 ] - [ -0.0002934200000000, -0.0003732100000000, -0.0003538700000000 ] - [ 0.0010540900000000, 0.0006059500000000, -0.0004286100000000 ] - [ 0.0005494500000000, 0.0002282700000000, -0.0003467300000000 ] - [ 0.0006113400000000, 0.0004202900000000, -0.0003571000000000 ] - [ 0.0003430900000000, 0.0002924900000000, -0.0003592600000000 ] - [ 0.0001885300000000, -0.0003734300000000, 0.0003456800000000 ] - [ -0.0007579000000000, -0.0004680300000000, 0.0003800600000000 ] - [ 0.0001395700000000, -0.0003734300000000, 0.0003481500000000 ] - [ -0.0005472000000000, -0.0006793600000000, 0.0001654400000000 ] - [ 0.0057101800000000, 0.0073393700000000, 0.0016882600000000 ] - [ -0.0003281000000000, 0.0002439600000000, 0.0003397800000000 ] - [ -0.0004541700000000, 0.0007758700000000, 0.0001215200000000 ] - [ -0.0002689700000000, 0.0002798300000000, 0.0003462400000000 ] - [ -0.0007579000000000, 0.0004680300000000, 0.0003800600000000 ] - [ 0.0001885300000000, 0.0003734300000000, 0.0003456800000000 ] - [ -0.0005472000000000, 0.0006793600000000, 0.0001654400000000 ] - [ 0.0001395700000000, 0.0003734300000000, 0.0003481500000000 ] - [ 0.0057101800000000, -0.0073393700000000, 0.0016882600000000 ] - [ -0.0003281000000000, -0.0002439600000000, 0.0003397800000000 ] - [ -0.0004541700000000, -0.0007758700000000, 0.0001215200000000 ] - [ -0.0002689700000000, -0.0002798300000000, 0.0003462400000000 ] - [ 0.0005917000000000, 0.0000047700000000, -0.0008082300000000 ] - [ -0.0002849900000000, 0.0004194800000000, -0.0004135800000000 ] - [ 0.0000041700000000, 0.0000754900000000, -0.0000720300000000 ] - [ -0.0002934200000000, 0.0003732100000000, -0.0003538700000000 ] - [ 0.0005494500000000, -0.0002282700000000, -0.0003467300000000 ] - [ 0.0010540900000000, -0.0006059500000000, -0.0004286100000000 ] - [ 0.0003430900000000, -0.0002924900000000, -0.0003592600000000 ] - [ 0.0006113400000000, -0.0004202900000000, -0.0003571000000000 ] - [ -0.0696689000000000, 0.0000000000000000, -0.0012400700000000 ] - [ -0.0007268800000000, 0.0000000000000000, 0.0002139300000000 ] - [ -0.0014502800000000, 0.0000000000000000, 0.0002149200000000 ] - [ -0.0006957300000000, 0.0000000000000000, 0.0002256400000000 ] - [ 0.0003962200000000, -0.0001395800000000, 0.0000747400000000 ] - [ 0.0003962200000000, 0.0001395800000000, 0.0000747400000000 ] - [ 0.0003954400000000, -0.0004116300000000, 0.0006193300000000 ] - [ 0.0003954400000000, 0.0004116300000000, 0.0006193300000000 ] - [ 0.0012474500000000, 0.0005756400000000, -0.0002048500000000 ] - [ 0.0012474500000000, -0.0005756400000000, -0.0002048500000000 ] - [ 0.0006647400000000, 0.0001239800000000, -0.0002024700000000 ] - [ 0.0006647400000000, -0.0001239800000000, -0.0002024700000000 ] - [ 0.0001789500000000, 0.0000000000000000, -0.0003227100000000 ] - [ -0.0005909700000000, 0.0000000000000000, -0.0002228200000000 ] - [ 0.0002062200000000, 0.0000000000000000, 0.0001429900000000 ] - [ -0.0006147900000000, 0.0000000000000000, -0.0002054200000000 ] - [ -0.0013932500000000, -0.0000861200000000, -0.0006495900000000 ] - [ -0.0013932500000000, 0.0000861200000000, -0.0006495900000000 ] - [ -0.0008521900000000, -0.0000108600000000, -0.0005564100000000 ] - [ -0.0008521900000000, 0.0000108600000000, -0.0005564100000000 ] - [ -0.0003375300000000, 0.0001170700000000, 0.0004644200000000 ] - [ -0.0003375300000000, -0.0001170700000000, 0.0004644200000000 ] - [ -0.0005133600000000, 0.0000490200000000, 0.0005050700000000 ] - [ -0.0005133600000000, -0.0000490200000000, 0.0005050700000000 ] - [ 0.0031478900000000, 0.0000000000000000, 0.0012691500000000 ] - [ 0.0006664600000000, 0.0000000000000000, 0.0005155100000000 ] - [ 0.0009432200000000, 0.0000000000000000, 0.0002457700000000 ] - [ 0.0006602100000000, 0.0000000000000000, 0.0004878500000000 ] - [ 0.0032411400000000, 0.0000000000000000, -0.0048384300000000 ] - [ 0.0006891600000000, 0.0000000000000000, -0.0005066500000000 ] - [ 0.0012794800000000, 0.0000000000000000, -0.0003627700000000 ] - [ 0.0006787600000000, 0.0000000000000000, -0.0004886800000000 ] - [ -0.0009553200000000, 0.0000000000000000, -0.0001796200000000 ] - [ 0.0000224600000000, 0.0000000000000000, -0.0002642000000000 ] - [ -0.0003102800000000, 0.0000000000000000, -0.0002970600000000 ] - [ 0.0000307800000000, 0.0000000000000000, -0.0002714100000000 ] - [ 0.0000257700000000, -0.0002159100000000, -0.0001516100000000 ] - [ 0.0000257700000000, 0.0002159100000000, -0.0001516100000000 ] - [ 0.0000292100000000, -0.0001114000000000, -0.0003812400000000 ] - [ 0.0000292100000000, 0.0001114000000000, -0.0003812400000000 ] - [ -0.0003822700000000, 0.0005415800000000, 0.0003674800000000 ] - [ -0.0003822700000000, -0.0005415800000000, 0.0003674800000000 ] - [ -0.0002184800000000, 0.0000539000000000, 0.0002404800000000 ] - [ -0.0002184800000000, -0.0000539000000000, 0.0002404800000000 ] - [ 0.0003226700000000, 0.0000000000000000, -0.0011948600000000 ] - [ 0.0001325200000000, 0.0000000000000000, 0.0002726600000000 ] - [ 0.0007068800000000, 0.0000000000000000, 0.0005735300000000 ] - [ 0.0001411600000000, 0.0000000000000000, 0.0002742000000000 ] - [ 0.0022220900000000, 0.0019760700000000, 0.0002967600000000 ] - [ 0.0001033600000000, 0.0000473800000000, -0.0000020300000000 ] - [ 0.0001631000000000, -0.0001371100000000, 0.0000535200000000 ] - [ 0.0000667900000000, 0.0000091500000000, -0.0000024900000000 ] - [ -0.0006305500000000, -0.0001136800000000, -0.0004780500000000 ] - [ -0.0001033700000000, 0.0000438200000000, -0.0000107400000000 ] - [ -0.0004886100000000, -0.0002769700000000, 0.0002020400000000 ] - [ -0.0000830400000000, 0.0000227400000000, 0.0000013400000000 ] - [ 0.0022220900000000, -0.0019760700000000, 0.0002967600000000 ] - [ 0.0001033600000000, -0.0000473800000000, -0.0000020300000000 ] - [ 0.0001631000000000, 0.0001371100000000, 0.0000535200000000 ] - [ 0.0000667900000000, -0.0000091500000000, -0.0000024900000000 ] - [ -0.0006305500000000, 0.0001136800000000, -0.0004780500000000 ] - [ -0.0001033700000000, -0.0000438200000000, -0.0000107400000000 ] - [ -0.0004886100000000, 0.0002769700000000, 0.0002020400000000 ] - [ -0.0000830400000000, -0.0000227400000000, 0.0000013400000000 ] - [ -0.0007810200000000, -0.0011138200000000, -0.0009823700000000 ] - [ -0.0001156600000000, -0.0003257600000000, -0.0004254700000000 ] - [ -0.0005622100000000, -0.0002726000000000, -0.0001074900000000 ] - [ -0.0001347300000000, -0.0003439800000000, -0.0003942100000000 ] - [ -0.0004133500000000, 0.0000436200000000, -0.0005961600000000 ] - [ -0.0000612300000000, 0.0005484400000000, -0.0002396900000000 ] - [ -0.0000683100000000, 0.0001586900000000, -0.0005370300000000 ] - [ 0.0000820400000000, 0.0004225400000000, -0.0004000600000000 ] - [ 0.0002721400000000, -0.0002435500000000, 0.0005314900000000 ] - [ 0.0018998100000000, -0.0013566800000000, -0.0006543800000000 ] - [ 0.0002031400000000, -0.0002916100000000, 0.0004501300000000 ] - [ 0.0004668700000000, -0.0005300000000000, 0.0002802700000000 ] - [ 0.0092325200000000, 0.0101182800000000, -0.0077610500000000 ] - [ -0.0000817600000000, 0.0003828300000000, 0.0004306100000000 ] - [ 0.0005682800000000, 0.0000646900000000, 0.0002120400000000 ] - [ -0.0000790800000000, 0.0003940000000000, 0.0004023800000000 ] - [ 0.0018998100000000, 0.0013566800000000, -0.0006543800000000 ] - [ 0.0002721400000000, 0.0002435500000000, 0.0005314900000000 ] - [ 0.0004668700000000, 0.0005300000000000, 0.0002802700000000 ] - [ 0.0002031400000000, 0.0002916100000000, 0.0004501300000000 ] - [ 0.0092325200000000, -0.0101182800000000, -0.0077610500000000 ] - [ -0.0000817600000000, -0.0003828300000000, 0.0004306100000000 ] - [ 0.0005682800000000, -0.0000646900000000, 0.0002120400000000 ] - [ -0.0000790800000000, -0.0003940000000000, 0.0004023800000000 ] - [ -0.0007810200000000, 0.0011138200000000, -0.0009823700000000 ] - [ -0.0001156600000000, 0.0003257600000000, -0.0004254700000000 ] - [ -0.0005622100000000, 0.0002726000000000, -0.0001074900000000 ] - [ -0.0001347300000000, 0.0003439800000000, -0.0003942100000000 ] - [ -0.0000612300000000, -0.0005484400000000, -0.0002396900000000 ] - [ -0.0004133500000000, -0.0000436200000000, -0.0005961600000000 ] - [ 0.0000820400000000, -0.0004225400000000, -0.0004000600000000 ] - [ -0.0000683100000000, -0.0001586900000000, -0.0005370300000000 ] - [ 0.0277990000000000, 0.0000000000000000, 0.0223791800000000 ] - [ 0.0002324800000000, 0.0000000000000000, 0.0005377100000000 ] - [ 0.0010231900000000, 0.0000000000000000, 0.0018862400000000 ] - [ 0.0002184200000000, 0.0000000000000000, 0.0005504500000000 ] - [ 0.0000546200000000, 0.0000749600000000, 0.0006688200000000 ] - [ 0.0000546200000000, -0.0000749600000000, 0.0006688200000000 ] - [ 0.0001286300000000, -0.0001647700000000, 0.0005680500000000 ] - [ 0.0001286300000000, 0.0001647700000000, 0.0005680500000000 ] - [ -0.0004326900000000, 0.0000163200000000, -0.0006465700000000 ] - [ -0.0004326900000000, -0.0000163200000000, -0.0006465700000000 ] - [ -0.0002319600000000, -0.0000870900000000, -0.0005489000000000 ] - [ -0.0002319600000000, 0.0000870900000000, -0.0005489000000000 ] - [ -0.0006835400000000, 0.0000000000000000, 0.0001995000000000 ] - [ 0.0001619000000000, 0.0000000000000000, -0.0005839300000000 ] - [ 0.0000077800000000, 0.0000000000000000, -0.0005061700000000 ] - [ 0.0001760300000000, 0.0000000000000000, -0.0005681100000000 ]- atom: 33 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0011444400000000, -0.0006659300000000, 0.0000940500000000 ] - [ -0.0002724700000000, -0.0002541500000000, -0.0002982300000000 ] - [ -0.0005617800000000, -0.0005953800000000, -0.0006371100000000 ] - [ -0.0002642900000000, -0.0002995800000000, -0.0003572200000000 ] - [ -0.0004941800000000, 0.0000690900000000, -0.0002816500000000 ] - [ 0.0000083000000000, 0.0004430000000000, -0.0003636000000000 ] - [ -0.0000524400000000, 0.0002529700000000, -0.0003547600000000 ] - [ 0.0002137300000000, 0.0003799500000000, -0.0003519600000000 ] - [ 0.0003678900000000, -0.0003016200000000, 0.0003659500000000 ] - [ 0.0013019800000000, -0.0001810100000000, 0.0003119900000000 ] - [ 0.0004170900000000, -0.0003002000000000, 0.0003624700000000 ] - [ 0.0010997400000000, 0.0000083700000000, 0.0005450500000000 ] - [ -0.0063311100000000, -0.0067503000000000, -0.0009915500000000 ] - [ -0.0002280600000000, 0.0004289900000000, 0.0003712500000000 ] - [ -0.0001024400000000, -0.0001017400000000, 0.0005911900000000 ] - [ -0.0002872200000000, 0.0003922000000000, 0.0003642600000000 ] - [ 0.0013019800000000, 0.0001810100000000, 0.0003119900000000 ] - [ 0.0003678900000000, 0.0003016200000000, 0.0003659500000000 ] - [ 0.0010997400000000, -0.0000083700000000, 0.0005450500000000 ] - [ 0.0004170900000000, 0.0003002000000000, 0.0003624700000000 ] - [ -0.0063311100000000, 0.0067503000000000, -0.0009915500000000 ] - [ -0.0002280600000000, -0.0004289900000000, 0.0003712500000000 ] - [ -0.0001024400000000, 0.0001017400000000, 0.0005911900000000 ] - [ -0.0002872200000000, -0.0003922000000000, 0.0003642600000000 ] - [ -0.0011444400000000, 0.0006659300000000, 0.0000940500000000 ] - [ -0.0002724700000000, 0.0002541500000000, -0.0002982300000000 ] - [ -0.0005617800000000, 0.0005953800000000, -0.0006371100000000 ] - [ -0.0002642900000000, 0.0002995800000000, -0.0003572200000000 ] - [ 0.0000083000000000, -0.0004430000000000, -0.0003636000000000 ] - [ -0.0004941800000000, -0.0000690900000000, -0.0002816500000000 ] - [ 0.0002137300000000, -0.0003799500000000, -0.0003519600000000 ] - [ -0.0000524400000000, -0.0002529700000000, -0.0003547600000000 ] - [ 0.0696896100000000, 0.0000000000000000, 0.0021180500000000 ] - [ -0.0005736200000000, 0.0000000000000000, 0.0002273900000000 ] - [ 0.0001439300000000, 0.0000000000000000, 0.0002266800000000 ] - [ -0.0006050600000000, 0.0000000000000000, 0.0002149700000000 ] - [ 0.0009062400000000, 0.0001367100000000, 0.0003661800000000 ] - [ 0.0009062400000000, -0.0001367100000000, 0.0003661800000000 ] - [ 0.0009055200000000, 0.0004113500000000, -0.0001801600000000 ] - [ 0.0009055200000000, -0.0004113500000000, -0.0001801600000000 ] - [ 0.0000555100000000, -0.0005717800000000, -0.0002354100000000 ] - [ 0.0000555100000000, 0.0005717800000000, -0.0002354100000000 ] - [ 0.0006345700000000, -0.0001232000000000, -0.0002385700000000 ] - [ 0.0006345700000000, 0.0001232000000000, -0.0002385700000000 ] - [ -0.0014742400000000, 0.0000000000000000, -0.0001198200000000 ] - [ -0.0007088700000000, 0.0000000000000000, -0.0002177400000000 ] - [ -0.0015016000000000, 0.0000000000000000, -0.0005786700000000 ] - [ -0.0006853700000000, 0.0000000000000000, -0.0002346600000000 ] - [ 0.0000410100000000, 0.0000855700000000, -0.0003547500000000 ] - [ 0.0000410100000000, -0.0000855700000000, -0.0003547500000000 ] - [ -0.0004979300000000, 0.0000081700000000, -0.0004526900000000 ] - [ -0.0004979300000000, -0.0000081700000000, -0.0004526900000000 ] - [ -0.0010113400000000, -0.0001158000000000, 0.0005405000000000 ] - [ -0.0010113400000000, 0.0001158000000000, 0.0005405000000000 ] - [ -0.0008359400000000, -0.0000484800000000, 0.0005014000000000 ] - [ -0.0008359400000000, 0.0000484800000000, 0.0005014000000000 ] - [ -0.0017790600000000, 0.0000000000000000, -0.0002561900000000 ] - [ 0.0006829700000000, 0.0000000000000000, 0.0004904000000000 ] - [ 0.0004076200000000, 0.0000000000000000, 0.0007578900000000 ] - [ 0.0006893400000000, 0.0000000000000000, 0.0005175200000000 ] - [ -0.0019029800000000, 0.0000000000000000, 0.0038664500000000 ] - [ 0.0006616100000000, 0.0000000000000000, -0.0004990000000000 ] - [ 0.0000704400000000, 0.0000000000000000, -0.0006088800000000 ] - [ 0.0006718400000000, 0.0000000000000000, -0.0005174700000000 ] - [ 0.0011168500000000, 0.0000000000000000, -0.0003616600000000 ] - [ 0.0001454900000000, 0.0000000000000000, -0.0002781400000000 ] - [ 0.0004750500000000, 0.0000000000000000, -0.0002464100000000 ] - [ 0.0001371600000000, 0.0000000000000000, -0.0002707400000000 ] - [ -0.0001931400000000, 0.0002145900000000, -0.0003894600000000 ] - [ -0.0001931400000000, -0.0002145900000000, -0.0003894600000000 ] - [ -0.0001951300000000, 0.0001118200000000, -0.0001618100000000 ] - [ -0.0001951300000000, -0.0001118200000000, -0.0001618100000000 ] - [ 0.0002115800000000, -0.0005412400000000, 0.0001742100000000 ] - [ 0.0002115800000000, 0.0005412400000000, 0.0001742100000000 ] - [ 0.0000482900000000, -0.0000534600000000, 0.0003022000000000 ] - [ 0.0000482900000000, 0.0000534600000000, 0.0003022000000000 ] - [ -0.0001409500000000, 0.0000000000000000, 0.0017428200000000 ] - [ 0.0000367000000000, 0.0000000000000000, 0.0002695400000000 ] - [ -0.0005272000000000, 0.0000000000000000, -0.0000504100000000 ] - [ 0.0000275900000000, 0.0000000000000000, 0.0002684100000000 ] - [ -0.0021697700000000, -0.0018871300000000, -0.0002899700000000 ] - [ -0.0001024300000000, -0.0000468700000000, 0.0000018200000000 ] - [ -0.0001608500000000, 0.0001360300000000, -0.0000524500000000 ] - [ -0.0000659700000000, -0.0000093700000000, 0.0000026600000000 ] - [ 0.0006271700000000, 0.0001110200000000, 0.0004786800000000 ] - [ 0.0001025000000000, -0.0000440600000000, 0.0000109600000000 ] - [ 0.0004849100000000, 0.0002764700000000, -0.0002020000000000 ] - [ 0.0000821100000000, -0.0000226500000000, -0.0000015800000000 ] - [ -0.0021697700000000, 0.0018871300000000, -0.0002899700000000 ] - [ -0.0001024300000000, 0.0000468700000000, 0.0000018200000000 ] - [ -0.0001608500000000, -0.0001360300000000, -0.0000524500000000 ] - [ -0.0000659700000000, 0.0000093700000000, 0.0000026600000000 ] - [ 0.0006271700000000, -0.0001110200000000, 0.0004786800000000 ] - [ 0.0001025000000000, 0.0000440600000000, 0.0000109600000000 ] - [ 0.0004849100000000, -0.0002764700000000, -0.0002020000000000 ] - [ 0.0000821100000000, 0.0000226500000000, -0.0000015800000000 ] - [ 0.0005597400000000, 0.0003808200000000, 0.0001547000000000 ] - [ -0.0001024400000000, -0.0004015700000000, -0.0003975600000000 ] - [ 0.0003413900000000, -0.0004547300000000, -0.0007121500000000 ] - [ -0.0000837600000000, -0.0003837700000000, -0.0004277200000000 ] - [ 0.0006292800000000, 0.0006818600000000, -0.0002266700000000 ] - [ 0.0002789600000000, 0.0001810800000000, -0.0005814900000000 ] - [ 0.0002860000000000, 0.0005679700000000, -0.0002857200000000 ] - [ 0.0001364700000000, 0.0003059100000000, -0.0004220900000000 ] - [ -0.0000546700000000, -0.0004842200000000, 0.0002911000000000 ] - [ -0.0016840400000000, 0.0006225500000000, 0.0014758700000000 ] - [ 0.0000146100000000, -0.0004346500000000, 0.0003723800000000 ] - [ -0.0002522500000000, -0.0002013800000000, 0.0005463900000000 ] - [ -0.0095516200000000, -0.0096653300000000, 0.0088235000000000 ] - [ -0.0001372900000000, 0.0003456800000000, 0.0003906600000000 ] - [ -0.0007805000000000, 0.0006571200000000, 0.0006064000000000 ] - [ -0.0001395800000000, 0.0003342400000000, 0.0004201700000000 ] - [ -0.0016840400000000, -0.0006225500000000, 0.0014758700000000 ] - [ -0.0000546700000000, 0.0004842200000000, 0.0002911000000000 ] - [ -0.0002522500000000, 0.0002013800000000, 0.0005463900000000 ] - [ 0.0000146100000000, 0.0004346500000000, 0.0003723800000000 ] - [ -0.0095516200000000, 0.0096653300000000, 0.0088235000000000 ] - [ -0.0001372900000000, -0.0003456800000000, 0.0003906600000000 ] - [ -0.0007805000000000, -0.0006571200000000, 0.0006064000000000 ] - [ -0.0001395800000000, -0.0003342400000000, 0.0004201700000000 ] - [ 0.0005597400000000, -0.0003808200000000, 0.0001547000000000 ] - [ -0.0001024400000000, 0.0004015700000000, -0.0003975600000000 ] - [ 0.0003413900000000, 0.0004547300000000, -0.0007121500000000 ] - [ -0.0000837600000000, 0.0003837700000000, -0.0004277200000000 ] - [ 0.0002789600000000, -0.0001810800000000, -0.0005814900000000 ] - [ 0.0006292800000000, -0.0006818600000000, -0.0002266700000000 ] - [ 0.0001364700000000, -0.0003059100000000, -0.0004220900000000 ] - [ 0.0002860000000000, -0.0005679700000000, -0.0002857200000000 ] - [ -0.0284740300000000, 0.0000000000000000, -0.0221722600000000 ] - [ 0.0001527700000000, 0.0000000000000000, 0.0005903800000000 ] - [ -0.0006392800000000, 0.0000000000000000, -0.0007562900000000 ] - [ 0.0001671900000000, 0.0000000000000000, 0.0005773500000000 ] - [ -0.0004406400000000, -0.0000685300000000, 0.0004551500000000 ] - [ -0.0004406400000000, 0.0000685300000000, 0.0004551500000000 ] - [ -0.0005134700000000, 0.0001652300000000, 0.0005615400000000 ] - [ -0.0005134700000000, -0.0001652300000000, 0.0005615400000000 ] - [ 0.0000462000000000, -0.0000172500000000, -0.0004827000000000 ] - [ 0.0000462000000000, 0.0000172500000000, -0.0004827000000000 ] - [ -0.0001536500000000, 0.0000863800000000, -0.0005779400000000 ] - [ -0.0001536500000000, -0.0000863800000000, -0.0005779400000000 ] - [ 0.0010596300000000, 0.0000000000000000, -0.0013217000000000 ] - [ 0.0002214100000000, 0.0000000000000000, -0.0005440400000000 ] - [ 0.0003756900000000, 0.0000000000000000, -0.0006215600000000 ] - [ 0.0002076000000000, 0.0000000000000000, -0.0005595500000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0002157400000000, -0.0007726900000000, -0.0007174800000000 ] - [ -0.0003376700000000, 0.0000361000000000, -0.0002517900000000 ] - [ -0.0000587900000000, -0.0007276200000000, -0.0002813500000000 ] - [ -0.0003581400000000, 0.0000029500000000, -0.0003515800000000 ] - [ -0.0000468400000000, 0.0000607100000000, -0.0001334200000000 ] - [ 0.0002475600000000, 0.0007106200000000, -0.0004553300000000 ] - [ 0.0001965200000000, 0.0001510600000000, -0.0004250400000000 ] - [ 0.0003074000000000, 0.0005656300000000, -0.0003719800000000 ] - [ 0.0002645900000000, 0.0004103100000000, 0.0003454500000000 ] - [ 0.0007286700000000, 0.0028935300000000, -0.0035922100000000 ] - [ 0.0003392300000000, 0.0002570300000000, 0.0002528500000000 ] - [ 0.0003570600000000, -0.0002622400000000, 0.0012232100000000 ] - [ 0.0063940000000000, 0.0032430700000000, 0.0021977500000000 ] - [ -0.0003488500000000, 0.0009802500000000, 0.0004112900000000 ] - [ -0.0000792500000000, -0.0003152200000000, 0.0001678100000000 ] - [ -0.0003417000000000, 0.0008628400000000, 0.0004517500000000 ] - [ -0.0001681100000000, 0.0035784300000000, 0.0043322400000000 ] - [ 0.0002918700000000, 0.0010836500000000, 0.0003660600000000 ] - [ 0.0001978900000000, 0.0004108700000000, -0.0005178000000000 ] - [ 0.0002176500000000, 0.0009297300000000, 0.0004580500000000 ] - [ -0.0069982600000000, 0.0025619400000000, -0.0014985600000000 ] - [ -0.0002083500000000, 0.0003074400000000, 0.0002998000000000 ] - [ -0.0004789100000000, -0.0009918100000000, 0.0005409600000000 ] - [ -0.0002151200000000, 0.0001904400000000, 0.0002590300000000 ] - [ -0.0007723500000000, -0.0000987000000000, 0.0000044900000000 ] - [ -0.0002192500000000, 0.0007091800000000, -0.0004598200000000 ] - [ -0.0004976800000000, -0.0000543500000000, -0.0004290500000000 ] - [ -0.0001988300000000, 0.0006756100000000, -0.0003595200000000 ] - [ 0.0003102300000000, 0.0000383200000000, -0.0002554100000000 ] - [ 0.0006055500000000, -0.0006112500000000, -0.0005771200000000 ] - [ 0.0002493900000000, -0.0001074200000000, -0.0003391300000000 ] - [ 0.0003613000000000, -0.0005210900000000, -0.0002862600000000 ] - [ -0.0005056100000000, -0.0420911500000000, -0.0001685600000000 ] - [ -0.0006501800000000, 0.0005523300000000, 0.0002205400000000 ] - [ -0.0006509800000000, -0.0007774100000000, 0.0002200500000000 ] - [ -0.0006502400000000, 0.0004921000000000, 0.0002203200000000 ] - [ 0.0002385400000000, 0.0005137600000000, 0.0005506500000000 ] - [ 0.0010613600000000, 0.0005153100000000, -0.0001098900000000 ] - [ 0.0005114000000000, 0.0005142900000000, -0.0001498400000000 ] - [ 0.0007876600000000, 0.0005148000000000, 0.0005901600000000 ] - [ 0.0012253500000000, 0.0005112300000000, -0.0003461800000000 ] - [ 0.0000777600000000, 0.0005085500000000, -0.0000951300000000 ] - [ 0.0007736600000000, 0.0000569500000000, -0.0002518400000000 ] - [ 0.0005266600000000, 0.0000571100000000, -0.0001890300000000 ] - [ -0.0006492900000000, -0.0006268600000000, -0.0002206600000000 ] - [ -0.0006499300000000, 0.0003171700000000, -0.0002202800000000 ] - [ -0.0006480100000000, -0.0004392100000000, -0.0002203700000000 ] - [ -0.0006500400000000, 0.0003361500000000, -0.0002202300000000 ] - [ -0.0007711400000000, 0.0009196100000000, -0.0008207700000000 ] - [ -0.0005812300000000, 0.0009184100000000, -0.0001847900000000 ] - [ -0.0007375600000000, 0.0005993200000000, 0.0000037900000000 ] - [ -0.0006130000000000, 0.0005990400000000, -0.0010099700000000 ] - [ -0.0007524300000000, 0.0001211100000000, 0.0003840700000000 ] - [ -0.0005968800000000, 0.0001214400000000, 0.0006215300000000 ] - [ -0.0007153000000000, 0.0000541100000000, 0.0005774600000000 ] - [ -0.0006340000000000, 0.0000545400000000, 0.0004287100000000 ] - [ 0.0006760200000000, -0.0009502400000000, 0.0005029800000000 ] - [ 0.0006748900000000, 0.0003448800000000, 0.0005029500000000 ] - [ 0.0006744500000000, -0.0004352700000000, 0.0005031300000000 ] - [ 0.0006749300000000, 0.0002952800000000, 0.0005028200000000 ] - [ 0.0006832300000000, -0.0021480000000000, -0.0005134800000000 ] - [ 0.0006750300000000, 0.0004921900000000, -0.0005029100000000 ] - [ 0.0006787800000000, -0.0015153300000000, -0.0005032000000000 ] - [ 0.0006750300000000, 0.0004619700000000, -0.0005029900000000 ] - [ 0.0000830600000000, 0.0010165700000000, -0.0002719400000000 ] - [ 0.0000842600000000, -0.0002390500000000, -0.0002711200000000 ] - [ 0.0000834200000000, 0.0002667900000000, -0.0002710300000000 ] - [ 0.0000842500000000, -0.0001908100000000, -0.0002710800000000 ] - [ -0.0002951800000000, -0.0001677400000000, -0.0001295000000000 ] - [ 0.0001263300000000, -0.0001671500000000, -0.0004119200000000 ] - [ -0.0004715900000000, -0.0002963200000000, -0.0004168800000000 ] - [ 0.0003032200000000, -0.0002959500000000, -0.0001258900000000 ] - [ 0.0002070800000000, -0.0005354500000000, 0.0002120200000000 ] - [ -0.0003761700000000, -0.0005360100000000, 0.0003297900000000 ] - [ 0.0000624000000000, -0.0000321300000000, 0.0002754700000000 ] - [ -0.0002314200000000, -0.0000327700000000, 0.0002669500000000 ] - [ 0.0000863300000000, 0.0011601100000000, 0.0002703000000000 ] - [ 0.0000843400000000, -0.0002831100000000, 0.0002710900000000 ] - [ 0.0000825800000000, 0.0012055700000000, 0.0002763600000000 ] - [ 0.0000843400000000, -0.0002696500000000, 0.0002710200000000 ] - [ 0.0025751900000000, 0.0045068200000000, 0.0007143900000000 ] - [ 0.0001100900000000, -0.0003018000000000, -0.0000084100000000 ] - [ -0.0002149400000000, 0.0002481000000000, -0.0000774800000000 ] - [ 0.0001173400000000, -0.0002167800000000, -0.0000000200000000 ] - [ -0.0003504600000000, 0.0002084500000000, -0.0004431000000000 ] - [ 0.0000805800000000, -0.0002242900000000, 0.0000320500000000 ] - [ -0.0002663200000000, 0.0002192300000000, 0.0002278700000000 ] - [ 0.0000778800000000, -0.0002204500000000, -0.0000226600000000 ] - [ -0.0024451300000000, 0.0043748900000000, -0.0006930300000000 ] - [ -0.0001100700000000, -0.0003024100000000, 0.0000083600000000 ] - [ 0.0002151000000000, 0.0002472400000000, 0.0000770900000000 ] - [ -0.0001172600000000, -0.0002167200000000, 0.0000001000000000 ] - [ 0.0003487300000000, 0.0002094400000000, 0.0004429300000000 ] - [ -0.0000807100000000, -0.0002243500000000, -0.0000319900000000 ] - [ 0.0002639500000000, 0.0002218600000000, -0.0002279100000000 ] - [ -0.0000780600000000, -0.0002204200000000, 0.0000225800000000 ] - [ -0.0000819500000000, 0.0001615400000000, -0.0004609500000000 ] - [ -0.0001589200000000, -0.0007022900000000, -0.0003525800000000 ] - [ -0.0002056700000000, 0.0000857700000000, -0.0002653400000000 ] - [ -0.0001095800000000, -0.0006388100000000, -0.0004272200000000 ] - [ -0.0000154500000000, 0.0004527000000000, -0.0002833100000000 ] - [ 0.0001941400000000, 0.0000462300000000, -0.0005833600000000 ] - [ 0.0001229300000000, 0.0004257800000000, -0.0004117600000000 ] - [ 0.0000949300000000, 0.0001899300000000, -0.0004125100000000 ] - [ 0.0003714400000000, -0.0010118000000000, 0.0005730300000000 ] - [ 0.0002169400000000, -0.0017743300000000, -0.0009078000000000 ] - [ 0.0002520700000000, -0.0009117500000000, 0.0002930300000000 ] - [ -0.0010725800000000, -0.0004792300000000, 0.0015427500000000 ] - [ 0.0040728900000000, 0.0099789000000000, -0.0050289400000000 ] - [ 0.0000039100000000, -0.0002043400000000, 0.0004871600000000 ] - [ -0.0004022500000000, 0.0011975700000000, 0.0001507200000000 ] - [ -0.0000105200000000, -0.0001586100000000, 0.0004792800000000 ] - [ 0.0000116900000000, -0.0010492900000000, 0.0017327400000000 ] - [ -0.0001523400000000, -0.0002836100000000, 0.0002501300000000 ] - [ 0.0012938600000000, 0.0002505200000000, -0.0007205500000000 ] - [ -0.0000332800000000, -0.0001845200000000, 0.0005295700000000 ] - [ -0.0045994700000000, 0.0094810100000000, 0.0061569500000000 ] - [ -0.0002222700000000, -0.0009322600000000, 0.0003346900000000 ] - [ 0.0001871100000000, 0.0004733500000000, 0.0006714500000000 ] - [ -0.0002077000000000, -0.0008864000000000, 0.0003431000000000 ] - [ -0.0001379900000000, 0.0008892600000000, -0.0003629800000000 ] - [ -0.0000594000000000, 0.0000254400000000, -0.0004698800000000 ] - [ -0.0000129800000000, 0.0008130700000000, -0.0005559600000000 ] - [ -0.0001089200000000, 0.0000891900000000, -0.0003947300000000 ] - [ 0.0000234000000000, -0.0006821300000000, -0.0002379900000000 ] - [ 0.0002325200000000, -0.0002754600000000, -0.0005380900000000 ] - [ 0.0001232800000000, -0.0005377700000000, -0.0004096500000000 ] - [ 0.0000950100000000, -0.0003021200000000, -0.0004105900000000 ] - [ 0.0002480200000000, 0.0038245400000000, 0.0006186800000000 ] - [ 0.0001928000000000, -0.0005675800000000, 0.0005640100000000 ] - [ 0.0001945100000000, 0.0007150500000000, 0.0005691600000000 ] - [ 0.0001928700000000, -0.0004903900000000, 0.0005639200000000 ] - [ 0.0001577600000000, -0.0012997300000000, 0.0006704700000000 ] - [ -0.0005406500000000, -0.0013004300000000, 0.0004553300000000 ] - [ -0.0002120900000000, -0.0003103200000000, 0.0004448300000000 ] - [ -0.0001710100000000, -0.0003098700000000, 0.0006834100000000 ] - [ -0.0003978700000000, -0.0000872700000000, -0.0006641100000000 ] - [ 0.0000112100000000, -0.0000874900000000, -0.0004645400000000 ] - [ -0.0002546200000000, -0.0000514900000000, -0.0004304800000000 ] - [ -0.0001311100000000, -0.0000517400000000, -0.0006971200000000 ] - [ 0.0001920000000000, 0.0006665500000000, -0.0005632800000000 ] - [ 0.0001917700000000, -0.0003503500000000, -0.0005639800000000 ] - [ 0.0001911000000000, 0.0004773500000000, -0.0005641800000000 ] - [ 0.0001918100000000, -0.0003195800000000, -0.0005638900000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0008047600000000, -0.0005946300000000, -0.0004776000000000 ] - [ -0.0002727900000000, -0.0002808400000000, -0.0003515600000000 ] - [ -0.0000204100000000, -0.0002102200000000, -0.0001566100000000 ] - [ -0.0002323400000000, -0.0003741900000000, -0.0003384700000000 ] - [ 0.0003425700000000, 0.0004110600000000, -0.0005872900000000 ] - [ 0.0002709000000000, 0.0003800100000000, -0.0004299200000000 ] - [ 0.0002760200000000, 0.0002115300000000, -0.0001589700000000 ] - [ 0.0002765800000000, 0.0003674500000000, -0.0002996600000000 ] - [ 0.0002644100000000, -0.0000408600000000, 0.0002975800000000 ] - [ -0.0000029300000000, -0.0044571100000000, 0.0027703100000000 ] - [ 0.0002732400000000, -0.0004330500000000, 0.0004748600000000 ] - [ 0.0005861100000000, 0.0008916300000000, 0.0011297300000000 ] - [ 0.0010992400000000, 0.0021956200000000, -0.0021679900000000 ] - [ -0.0003108700000000, 0.0002579800000000, 0.0002687500000000 ] - [ -0.0002957300000000, 0.0002052700000000, 0.0014803900000000 ] - [ -0.0003026700000000, 0.0003956400000000, 0.0004557000000000 ] - [ -0.0000029300000000, 0.0044571100000000, 0.0027703100000000 ] - [ 0.0002644100000000, 0.0000408600000000, 0.0002975800000000 ] - [ 0.0005861100000000, -0.0008916300000000, 0.0011297300000000 ] - [ 0.0002732400000000, 0.0004330500000000, 0.0004748600000000 ] - [ 0.0010992400000000, -0.0021956200000000, -0.0021679900000000 ] - [ -0.0003108700000000, -0.0002579800000000, 0.0002687500000000 ] - [ -0.0002957300000000, -0.0002052700000000, 0.0014803900000000 ] - [ -0.0003026700000000, -0.0003956400000000, 0.0004557000000000 ] - [ -0.0008047600000000, 0.0005946300000000, -0.0004776000000000 ] - [ -0.0002727900000000, 0.0002808400000000, -0.0003515600000000 ] - [ -0.0000204100000000, 0.0002102200000000, -0.0001566100000000 ] - [ -0.0002323400000000, 0.0003741900000000, -0.0003384700000000 ] - [ 0.0002709000000000, -0.0003800100000000, -0.0004299200000000 ] - [ 0.0003425700000000, -0.0004110600000000, -0.0005872900000000 ] - [ 0.0002765800000000, -0.0003674500000000, -0.0002996600000000 ] - [ 0.0002760200000000, -0.0002115300000000, -0.0001589700000000 ] - [ -0.0018510700000000, 0.0000000000000000, -0.0409497100000000 ] - [ -0.0006569000000000, 0.0000000000000000, 0.0001155300000000 ] - [ -0.0006583100000000, 0.0000000000000000, 0.0016867300000000 ] - [ -0.0006449000000000, 0.0000000000000000, 0.0003010700000000 ] - [ 0.0002496300000000, 0.0003699100000000, 0.0002824300000000 ] - [ 0.0002496300000000, -0.0003699100000000, 0.0002824300000000 ] - [ 0.0007944500000000, -0.0003308400000000, 0.0002850700000000 ] - [ 0.0007944500000000, 0.0003308400000000, 0.0002850700000000 ] - [ 0.0006646500000000, -0.0001262700000000, -0.0003539100000000 ] - [ 0.0006646500000000, 0.0001262700000000, -0.0003539100000000 ] - [ 0.0006683100000000, -0.0000310800000000, -0.0000664300000000 ] - [ 0.0006683100000000, 0.0000310800000000, -0.0000664300000000 ] - [ -0.0005471300000000, 0.0000000000000000, -0.0003060300000000 ] - [ -0.0006474700000000, 0.0000000000000000, -0.0002049100000000 ] - [ -0.0010112200000000, 0.0000000000000000, -0.0000446800000000 ] - [ -0.0006646800000000, 0.0000000000000000, -0.0002494000000000 ] - [ -0.0007532200000000, -0.0002125000000000, -0.0010338800000000 ] - [ -0.0007532200000000, 0.0002125000000000, -0.0010338800000000 ] - [ -0.0006381500000000, 0.0002265200000000, 0.0004105300000000 ] - [ -0.0006381500000000, -0.0002265200000000, 0.0004105300000000 ] - [ -0.0006745100000000, -0.0001501600000000, 0.0005005300000000 ] - [ -0.0006745100000000, 0.0001501600000000, 0.0005005300000000 ] - [ -0.0007230500000000, 0.0000554900000000, 0.0005250400000000 ] - [ -0.0007230500000000, -0.0000554900000000, 0.0005250400000000 ] - [ 0.0012270000000000, 0.0000000000000000, -0.0000182800000000 ] - [ 0.0006873300000000, 0.0000000000000000, 0.0004598000000000 ] - [ 0.0003780700000000, 0.0000000000000000, 0.0010242000000000 ] - [ 0.0006971100000000, 0.0000000000000000, 0.0005500400000000 ] - [ -0.0042396300000000, 0.0000000000000000, 0.0037090300000000 ] - [ 0.0006236700000000, 0.0000000000000000, -0.0005363700000000 ] - [ 0.0034051800000000, 0.0000000000000000, 0.0018962300000000 ] - [ 0.0006712200000000, 0.0000000000000000, -0.0004604900000000 ] - [ 0.0000717100000000, 0.0000000000000000, 0.0002886700000000 ] - [ 0.0000986900000000, 0.0000000000000000, -0.0002461500000000 ] - [ -0.0000327900000000, 0.0000000000000000, -0.0007583900000000 ] - [ 0.0001082700000000, 0.0000000000000000, -0.0002950600000000 ] - [ -0.0000132900000000, 0.0001859900000000, -0.0002622300000000 ] - [ -0.0000132900000000, -0.0001859900000000, -0.0002622300000000 ] - [ -0.0003651900000000, -0.0002017900000000, -0.0003031800000000 ] - [ -0.0003651900000000, 0.0002017900000000, -0.0003031800000000 ] - [ -0.0000797500000000, 0.0001214900000000, 0.0003940400000000 ] - [ -0.0000797500000000, -0.0001214900000000, 0.0003940400000000 ] - [ -0.0000334800000000, -0.0000083500000000, 0.0001478500000000 ] - [ -0.0000334800000000, 0.0000083500000000, 0.0001478500000000 ] - [ -0.0006220500000000, 0.0000000000000000, -0.0001426400000000 ] - [ 0.0000432700000000, 0.0000000000000000, 0.0002721600000000 ] - [ 0.0000906400000000, 0.0000000000000000, 0.0015030000000000 ] - [ 0.0000733400000000, 0.0000000000000000, 0.0002692000000000 ] - [ 0.0002075000000000, 0.0005313900000000, 0.0009172600000000 ] - [ -0.0000377500000000, -0.0000193100000000, 0.0000582000000000 ] - [ 0.0000229600000000, 0.0001032700000000, -0.0004447100000000 ] - [ -0.0000318000000000, 0.0000172100000000, -0.0000462200000000 ] - [ -0.0002962400000000, -0.0003487900000000, -0.0001133000000000 ] - [ -0.0000037700000000, 0.0000552900000000, -0.0000140500000000 ] - [ 0.0003750200000000, 0.0004141700000000, 0.0000086500000000 ] - [ 0.0000593900000000, -0.0000405100000000, 0.0000154400000000 ] - [ 0.0002075000000000, -0.0005313900000000, 0.0009172600000000 ] - [ -0.0000377500000000, 0.0000193100000000, 0.0000582000000000 ] - [ 0.0000229600000000, -0.0001032700000000, -0.0004447100000000 ] - [ -0.0000318000000000, -0.0000172100000000, -0.0000462200000000 ] - [ -0.0002962400000000, 0.0003487900000000, -0.0001133000000000 ] - [ -0.0000037700000000, -0.0000552900000000, -0.0000140500000000 ] - [ 0.0003750200000000, -0.0004141700000000, 0.0000086500000000 ] - [ 0.0000593900000000, 0.0000405100000000, 0.0000154400000000 ] - [ -0.0001289000000000, -0.0005154900000000, -0.0002532800000000 ] - [ -0.0001224200000000, -0.0003837500000000, -0.0003513200000000 ] - [ 0.0000051200000000, -0.0003216400000000, -0.0006416300000000 ] - [ -0.0001152600000000, -0.0003776000000000, -0.0004471200000000 ] - [ 0.0002563900000000, 0.0005670800000000, -0.0001371400000000 ] - [ 0.0000951000000000, 0.0002915100000000, -0.0003630100000000 ] - [ 0.0000042000000000, 0.0002965400000000, -0.0006386100000000 ] - [ 0.0001109800000000, 0.0003656500000000, -0.0004902800000000 ] - [ 0.0001864500000000, -0.0002223100000000, 0.0004866800000000 ] - [ -0.0002367100000000, -0.0014716800000000, 0.0004075200000000 ] - [ 0.0000905600000000, -0.0005333000000000, 0.0002661800000000 ] - [ 0.0009036600000000, -0.0000296000000000, -0.0006276800000000 ] - [ -0.0051196100000000, -0.0064917700000000, 0.0099298700000000 ] - [ -0.0000276200000000, 0.0003108300000000, 0.0005725000000000 ] - [ 0.0000379800000000, -0.0001740800000000, -0.0010839700000000 ] - [ -0.0001380600000000, 0.0003849900000000, 0.0003001500000000 ] - [ -0.0002367100000000, 0.0014716800000000, 0.0004075200000000 ] - [ 0.0001864500000000, 0.0002223100000000, 0.0004866800000000 ] - [ 0.0009036600000000, 0.0000296000000000, -0.0006276800000000 ] - [ 0.0000905600000000, 0.0005333000000000, 0.0002661800000000 ] - [ -0.0051196100000000, 0.0064917700000000, 0.0099298700000000 ] - [ -0.0000276200000000, -0.0003108300000000, 0.0005725000000000 ] - [ 0.0000379800000000, 0.0001740800000000, -0.0010839700000000 ] - [ -0.0001380600000000, -0.0003849900000000, 0.0003001500000000 ] - [ -0.0001289000000000, 0.0005154900000000, -0.0002532800000000 ] - [ -0.0001224200000000, 0.0003837500000000, -0.0003513200000000 ] - [ 0.0000051200000000, 0.0003216400000000, -0.0006416300000000 ] - [ -0.0001152600000000, 0.0003776000000000, -0.0004471200000000 ] - [ 0.0000951000000000, -0.0002915100000000, -0.0003630100000000 ] - [ 0.0002563900000000, -0.0005670800000000, -0.0001371400000000 ] - [ 0.0001109800000000, -0.0003656500000000, -0.0004902800000000 ] - [ 0.0000042000000000, -0.0002965400000000, -0.0006386100000000 ] - [ 0.0107726300000000, 0.0000000000000000, 0.0146683300000000 ] - [ 0.0002372700000000, 0.0000000000000000, 0.0005638500000000 ] - [ -0.0005157900000000, 0.0000000000000000, -0.0015383400000000 ] - [ 0.0001745900000000, 0.0000000000000000, 0.0005461500000000 ] - [ 0.0002588000000000, -0.0010329200000000, 0.0014664700000000 ] - [ 0.0002588000000000, 0.0010329200000000, 0.0014664700000000 ] - [ -0.0003802800000000, 0.0007024600000000, -0.0000225700000000 ] - [ -0.0003802800000000, -0.0007024600000000, -0.0000225700000000 ] - [ -0.0001627400000000, 0.0000118200000000, -0.0004685500000000 ] - [ -0.0001627400000000, -0.0000118200000000, -0.0004685500000000 ] - [ -0.0002350600000000, 0.0000818300000000, -0.0006485800000000 ] - [ -0.0002350600000000, -0.0000818300000000, -0.0006485800000000 ] - [ 0.0005025500000000, 0.0000000000000000, -0.0000625000000000 ] - [ 0.0002047700000000, 0.0000000000000000, -0.0005283200000000 ] - [ 0.0002089000000000, 0.0000000000000000, -0.0010533200000000 ] - [ 0.0001739700000000, 0.0000000000000000, -0.0006034500000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0002503700000000, -0.0000760600000000, -0.0002310900000000 ] - [ -0.0002841000000000, -0.0003919600000000, -0.0003593200000000 ] - [ -0.0005345800000000, -0.0004603300000000, -0.0005550800000000 ] - [ -0.0003245400000000, -0.0002988600000000, -0.0003729900000000 ] - [ 0.0002176400000000, 0.0002616500000000, -0.0001251800000000 ] - [ 0.0002860300000000, 0.0002935900000000, -0.0002815400000000 ] - [ 0.0002821800000000, 0.0004622800000000, -0.0005512900000000 ] - [ 0.0002802800000000, 0.0003052100000000, -0.0004111000000000 ] - [ 0.0002921600000000, -0.0006310400000000, 0.0004130500000000 ] - [ 0.0005631800000000, 0.0037559000000000, -0.0020510000000000 ] - [ 0.0002832200000000, -0.0002391900000000, 0.0002370000000000 ] - [ -0.0000342400000000, -0.0015721300000000, -0.0004201400000000 ] - [ -0.0016249500000000, -0.0014916100000000, 0.0028962900000000 ] - [ -0.0002461500000000, 0.0004140400000000, 0.0004422500000000 ] - [ -0.0002618100000000, 0.0004655500000000, -0.0007708700000000 ] - [ -0.0002542300000000, 0.0002771900000000, 0.0002552500000000 ] - [ 0.0005631800000000, -0.0037559000000000, -0.0020510000000000 ] - [ 0.0002921600000000, 0.0006310400000000, 0.0004130500000000 ] - [ -0.0000342400000000, 0.0015721300000000, -0.0004201400000000 ] - [ 0.0002832200000000, 0.0002391900000000, 0.0002370000000000 ] - [ -0.0016249500000000, 0.0014916100000000, 0.0028962900000000 ] - [ -0.0002461500000000, -0.0004140400000000, 0.0004422500000000 ] - [ -0.0002618100000000, -0.0004655500000000, -0.0007708700000000 ] - [ -0.0002542300000000, -0.0002771900000000, 0.0002552500000000 ] - [ 0.0002503700000000, 0.0000760600000000, -0.0002310900000000 ] - [ -0.0002841000000000, 0.0003919600000000, -0.0003593200000000 ] - [ -0.0005345800000000, 0.0004603300000000, -0.0005550800000000 ] - [ -0.0003245400000000, 0.0002988600000000, -0.0003729900000000 ] - [ 0.0002860300000000, -0.0002935900000000, -0.0002815400000000 ] - [ 0.0002176400000000, -0.0002616500000000, -0.0001251800000000 ] - [ 0.0002802800000000, -0.0003052100000000, -0.0004111000000000 ] - [ 0.0002821800000000, -0.0004622800000000, -0.0005512900000000 ] - [ 0.0014978000000000, 0.0000000000000000, 0.0413464900000000 ] - [ -0.0006434300000000, 0.0000000000000000, 0.0003248600000000 ] - [ -0.0006465900000000, 0.0000000000000000, -0.0012467500000000 ] - [ -0.0006555200000000, 0.0000000000000000, 0.0001397700000000 ] - [ 0.0010490600000000, -0.0003700500000000, 0.0001562400000000 ] - [ 0.0010490600000000, 0.0003700500000000, 0.0001562400000000 ] - [ 0.0005031300000000, 0.0003296500000000, 0.0001589200000000 ] - [ 0.0005031300000000, -0.0003296500000000, 0.0001589200000000 ] - [ 0.0006340200000000, 0.0001246300000000, -0.0000863400000000 ] - [ 0.0006340200000000, -0.0001246300000000, -0.0000863400000000 ] - [ 0.0006322500000000, 0.0000318900000000, -0.0003742200000000 ] - [ 0.0006322500000000, -0.0000318900000000, -0.0003742200000000 ] - [ -0.0007502400000000, 0.0000000000000000, -0.0001330600000000 ] - [ -0.0006523900000000, 0.0000000000000000, -0.0002352400000000 ] - [ -0.0002893100000000, 0.0000000000000000, -0.0003980400000000 ] - [ -0.0006354100000000, 0.0000000000000000, -0.0001914500000000 ] - [ -0.0005985600000000, 0.0002100500000000, 0.0000287900000000 ] - [ -0.0005985600000000, -0.0002100500000000, 0.0000287900000000 ] - [ -0.0007124200000000, -0.0002252200000000, -0.0014175100000000 ] - [ -0.0007124200000000, 0.0002252200000000, -0.0014175100000000 ] - [ -0.0006742600000000, 0.0001504900000000, 0.0005062100000000 ] - [ -0.0006742600000000, -0.0001504900000000, 0.0005062100000000 ] - [ -0.0006265100000000, -0.0000549700000000, 0.0004801900000000 ] - [ -0.0006265100000000, 0.0000549700000000, 0.0004801900000000 ] - [ 0.0001226300000000, 0.0000000000000000, 0.0010195600000000 ] - [ 0.0006626900000000, 0.0000000000000000, 0.0005457900000000 ] - [ 0.0009761200000000, 0.0000000000000000, -0.0000204300000000 ] - [ 0.0006528900000000, 0.0000000000000000, 0.0004558300000000 ] - [ 0.0055390600000000, 0.0000000000000000, -0.0046873600000000 ] - [ 0.0007263100000000, 0.0000000000000000, -0.0004697800000000 ] - [ -0.0020851700000000, 0.0000000000000000, -0.0029360200000000 ] - [ 0.0006788100000000, 0.0000000000000000, -0.0005450000000000 ] - [ 0.0000925300000000, 0.0000000000000000, -0.0008280700000000 ] - [ 0.0000699600000000, 0.0000000000000000, -0.0002960600000000 ] - [ 0.0002023500000000, 0.0000000000000000, 0.0002158800000000 ] - [ 0.0000603700000000, 0.0000000000000000, -0.0002472000000000 ] - [ -0.0001556400000000, -0.0001869000000000, -0.0002808400000000 ] - [ -0.0001556400000000, 0.0001869000000000, -0.0002808400000000 ] - [ 0.0001963900000000, 0.0002015300000000, -0.0002384900000000 ] - [ 0.0001963900000000, -0.0002015300000000, -0.0002384900000000 ] - [ -0.0000903200000000, -0.0001175700000000, 0.0001489300000000 ] - [ -0.0000903200000000, 0.0001175700000000, 0.0001489300000000 ] - [ -0.0001352700000000, 0.0000079500000000, 0.0003942000000000 ] - [ -0.0001352700000000, -0.0000079500000000, 0.0003942000000000 ] - [ 0.0008114000000000, 0.0000000000000000, 0.0007338900000000 ] - [ 0.0001253300000000, 0.0000000000000000, 0.0002702000000000 ] - [ 0.0001341200000000, 0.0000000000000000, -0.0010770700000000 ] - [ 0.0000948600000000, 0.0000000000000000, 0.0002732100000000 ] - [ -0.0002218500000000, -0.0005525500000000, -0.0009258900000000 ] - [ 0.0000376400000000, 0.0000192600000000, -0.0000580000000000 ] - [ -0.0000236100000000, -0.0001055000000000, 0.0004457100000000 ] - [ 0.0000318200000000, -0.0000169600000000, 0.0000462000000000 ] - [ 0.0002939800000000, 0.0003495200000000, 0.0001090300000000 ] - [ 0.0000035500000000, -0.0000551100000000, 0.0000138300000000 ] - [ -0.0003755100000000, -0.0004130400000000, -0.0000067700000000 ] - [ -0.0000594000000000, 0.0000405300000000, -0.0000152000000000 ] - [ -0.0002218500000000, 0.0005525500000000, -0.0009258900000000 ] - [ 0.0000376400000000, -0.0000192600000000, -0.0000580000000000 ] - [ -0.0000236100000000, 0.0001055000000000, 0.0004457100000000 ] - [ 0.0000318200000000, 0.0000169600000000, 0.0000462000000000 ] - [ 0.0002939800000000, -0.0003495200000000, 0.0001090300000000 ] - [ 0.0000035500000000, 0.0000551100000000, 0.0000138300000000 ] - [ -0.0003755100000000, 0.0004130400000000, -0.0000067700000000 ] - [ -0.0000594000000000, -0.0000405300000000, -0.0000152000000000 ] - [ -0.0000901300000000, -0.0002128800000000, -0.0005663900000000 ] - [ -0.0000961200000000, -0.0003444100000000, -0.0004704100000000 ] - [ -0.0002250800000000, -0.0004070500000000, -0.0001814600000000 ] - [ -0.0001030000000000, -0.0003503100000000, -0.0003754100000000 ] - [ -0.0000387700000000, 0.0001594600000000, -0.0006873300000000 ] - [ 0.0001236400000000, 0.0004361400000000, -0.0004599500000000 ] - [ 0.0002132900000000, 0.0004303100000000, -0.0001841400000000 ] - [ 0.0001070700000000, 0.0003626900000000, -0.0003321300000000 ] - [ 0.0000319700000000, -0.0005046800000000, 0.0003346200000000 ] - [ 0.0004685300000000, 0.0007397600000000, 0.0004039900000000 ] - [ 0.0001286900000000, -0.0001949800000000, 0.0005564300000000 ] - [ -0.0006851100000000, -0.0006983000000000, 0.0014515000000000 ] - [ 0.0046541100000000, 0.0069587000000000, -0.0089678700000000 ] - [ -0.0001903700000000, 0.0004171000000000, 0.0002503400000000 ] - [ -0.0002547400000000, 0.0009042200000000, 0.0019086400000000 ] - [ -0.0000801100000000, 0.0003429300000000, 0.0005219900000000 ] - [ 0.0004685300000000, -0.0007397600000000, 0.0004039900000000 ] - [ 0.0000319700000000, 0.0005046800000000, 0.0003346200000000 ] - [ -0.0006851100000000, 0.0006983000000000, 0.0014515000000000 ] - [ 0.0001286900000000, 0.0001949800000000, 0.0005564300000000 ] - [ 0.0046541100000000, -0.0069587000000000, -0.0089678700000000 ] - [ -0.0001903700000000, -0.0004171000000000, 0.0002503400000000 ] - [ -0.0002547400000000, -0.0009042200000000, 0.0019086400000000 ] - [ -0.0000801100000000, -0.0003429300000000, 0.0005219900000000 ] - [ -0.0000901300000000, 0.0002128800000000, -0.0005663900000000 ] - [ -0.0000961200000000, 0.0003444100000000, -0.0004704100000000 ] - [ -0.0002250800000000, 0.0004070500000000, -0.0001814600000000 ] - [ -0.0001030000000000, 0.0003503100000000, -0.0003754100000000 ] - [ 0.0001236400000000, -0.0004361400000000, -0.0004599500000000 ] - [ -0.0000387700000000, -0.0001594600000000, -0.0006873300000000 ] - [ 0.0001070700000000, -0.0003626900000000, -0.0003321300000000 ] - [ 0.0002132900000000, -0.0004303100000000, -0.0001841400000000 ] - [ -0.0108915400000000, 0.0000000000000000, -0.0137202500000000 ] - [ 0.0001487400000000, 0.0000000000000000, 0.0005636800000000 ] - [ 0.0009019300000000, 0.0000000000000000, 0.0026662100000000 ] - [ 0.0002110800000000, 0.0000000000000000, 0.0005818200000000 ] - [ -0.0006402900000000, 0.0010331100000000, -0.0003351500000000 ] - [ -0.0006402900000000, -0.0010331100000000, -0.0003351500000000 ] - [ -0.0000002200000000, -0.0007063900000000, 0.0011507400000000 ] - [ -0.0000002200000000, 0.0007063900000000, 0.0011507400000000 ] - [ -0.0002226200000000, -0.0000115400000000, -0.0006582300000000 ] - [ -0.0002226200000000, 0.0000115400000000, -0.0006582300000000 ] - [ -0.0001507100000000, -0.0000824700000000, -0.0004800200000000 ] - [ -0.0001507100000000, 0.0000824700000000, -0.0004800200000000 ] - [ -0.0001194500000000, 0.0000000000000000, -0.0010663800000000 ] - [ 0.0001788800000000, 0.0000000000000000, -0.0005996400000000 ] - [ 0.0001737500000000, 0.0000000000000000, -0.0000729300000000 ] - [ 0.0002095000000000, 0.0000000000000000, -0.0005243400000000 ]- atom: 49 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0002282300000000, -0.0008413400000000, -0.0007169300000000 ] - [ -0.0002691800000000, -0.0002395400000000, -0.0003803500000000 ] - [ -0.0001818900000000, -0.0004431500000000, -0.0002468900000000 ] - [ -0.0002747900000000, -0.0002547600000000, -0.0003069200000000 ] - [ 0.0009793800000000, -0.0000683000000000, -0.0003272800000000 ] - [ 0.0003959400000000, 0.0003714500000000, -0.0003779500000000 ] - [ 0.0005794900000000, 0.0003197400000000, -0.0003419400000000 ] - [ 0.0003301400000000, 0.0003541000000000, -0.0003546400000000 ] - [ -0.0009844800000000, 0.0006531900000000, 0.0015320500000000 ] - [ 0.0002046000000000, -0.0003489800000000, 0.0003495100000000 ] - [ -0.0009639400000000, -0.0004594800000000, 0.0000823600000000 ] - [ 0.0001990100000000, -0.0003185600000000, 0.0003760200000000 ] - [ -0.0003965500000000, 0.0006072500000000, 0.0003211700000000 ] - [ 0.0015148000000000, -0.0036671600000000, 0.0000419100000000 ] - [ -0.0002794000000000, 0.0004153000000000, 0.0003841500000000 ] - [ -0.0004977200000000, 0.0000627400000000, 0.0003650700000000 ] - [ -0.0009844800000000, -0.0006531900000000, 0.0015320500000000 ] - [ 0.0002046000000000, 0.0003489800000000, 0.0003495100000000 ] - [ -0.0009639400000000, 0.0004594800000000, 0.0000823600000000 ] - [ 0.0001990100000000, 0.0003185600000000, 0.0003760200000000 ] - [ 0.0015148000000000, 0.0036671600000000, 0.0000419100000000 ] - [ -0.0003965500000000, -0.0006072500000000, 0.0003211700000000 ] - [ -0.0004977200000000, -0.0000627400000000, 0.0003650700000000 ] - [ -0.0002794000000000, -0.0004153000000000, 0.0003841500000000 ] - [ -0.0002691800000000, 0.0002395400000000, -0.0003803500000000 ] - [ 0.0002282300000000, 0.0008413400000000, -0.0007169300000000 ] - [ -0.0002747900000000, 0.0002547600000000, -0.0003069200000000 ] - [ -0.0001818900000000, 0.0004431500000000, -0.0002468900000000 ] - [ 0.0009793800000000, 0.0000683000000000, -0.0003272800000000 ] - [ 0.0003959400000000, -0.0003714500000000, -0.0003779500000000 ] - [ 0.0005794900000000, -0.0003197400000000, -0.0003419400000000 ] - [ 0.0003301400000000, -0.0003541000000000, -0.0003546400000000 ] - [ -0.0013686000000000, -0.0000945700000000, 0.0001436100000000 ] - [ -0.0013686000000000, 0.0000945700000000, 0.0001436100000000 ] - [ -0.0008271800000000, -0.0000612900000000, 0.0002576200000000 ] - [ -0.0008271800000000, 0.0000612900000000, 0.0002576200000000 ] - [ 0.0012471500000000, 0.0000000000000000, -0.0025154700000000 ] - [ 0.0006537800000000, 0.0000000000000000, 0.0002242700000000 ] - [ 0.0032174800000000, 0.0000000000000000, 0.0050926000000000 ] - [ 0.0006639400000000, 0.0000000000000000, 0.0002715200000000 ] - [ 0.0031229900000000, 0.0000000000000000, 0.0003343100000000 ] - [ 0.0006416900000000, 0.0000000000000000, -0.0002079200000000 ] - [ 0.0009178800000000, 0.0000000000000000, -0.0005206300000000 ] - [ 0.0006354500000000, 0.0000000000000000, -0.0001983400000000 ] - [ -0.0003122300000000, -0.0000782400000000, -0.0002204200000000 ] - [ -0.0003122300000000, 0.0000782400000000, -0.0002204200000000 ] - [ -0.0004884700000000, -0.0000409400000000, -0.0001715600000000 ] - [ -0.0004884700000000, 0.0000409400000000, -0.0001715600000000 ] - [ -0.0470978800000000, 0.0000000000000000, -0.0075877600000000 ] - [ -0.0007601400000000, 0.0000000000000000, -0.0005221500000000 ] - [ -0.0011527600000000, 0.0000000000000000, -0.0003121600000000 ] - [ -0.0007141700000000, 0.0000000000000000, -0.0004910800000000 ] - [ -0.0000499000000000, 0.0000000000000000, 0.0002387700000000 ] - [ -0.0006292300000000, 0.0000000000000000, 0.0004990500000000 ] - [ -0.0002764700000000, 0.0000000000000000, 0.0006547600000000 ] - [ -0.0006386800000000, 0.0000000000000000, 0.0004997100000000 ] - [ 0.0009701400000000, -0.0003554500000000, 0.0006537700000000 ] - [ 0.0009701400000000, 0.0003554500000000, 0.0006537700000000 ] - [ 0.0006979300000000, -0.0000887600000000, 0.0004578200000000 ] - [ 0.0006979300000000, 0.0000887600000000, 0.0004578200000000 ] - [ 0.0004988400000000, 0.0000632500000000, -0.0006866500000000 ] - [ 0.0004988400000000, -0.0000632500000000, -0.0006866500000000 ] - [ 0.0004984500000000, 0.0001845000000000, -0.0002126700000000 ] - [ 0.0004984500000000, -0.0001845000000000, -0.0002126700000000 ] - [ -0.0002321300000000, -0.0001388400000000, -0.0001806300000000 ] - [ -0.0002321300000000, 0.0001388400000000, -0.0001806300000000 ] - [ -0.0000209700000000, -0.0000186500000000, -0.0002908600000000 ] - [ -0.0000209700000000, 0.0000186500000000, -0.0002908600000000 ] - [ 0.0006083500000000, 0.0000000000000000, -0.0001933100000000 ] - [ -0.0000301000000000, 0.0000000000000000, -0.0002719300000000 ] - [ -0.0001658100000000, 0.0000000000000000, -0.0009593800000000 ] - [ -0.0000389100000000, 0.0000000000000000, -0.0002687100000000 ] - [ -0.0017431000000000, 0.0000000000000000, 0.0005021300000000 ] - [ -0.0001553900000000, 0.0000000000000000, 0.0002800900000000 ] - [ -0.0004411300000000, 0.0000000000000000, 0.0000506900000000 ] - [ -0.0001338100000000, 0.0000000000000000, 0.0002670600000000 ] - [ 0.0001538100000000, 0.0001429600000000, 0.0002007100000000 ] - [ 0.0001538100000000, -0.0001429600000000, 0.0002007100000000 ] - [ 0.0002164400000000, 0.0001124500000000, 0.0003475600000000 ] - [ 0.0002164400000000, -0.0001124500000000, 0.0003475600000000 ] - [ 0.0010044800000000, -0.0004173100000000, 0.0003463600000000 ] - [ 0.0000750600000000, -0.0000437100000000, 0.0000052000000000 ] - [ 0.0001036200000000, 0.0000327000000000, 0.0000123300000000 ] - [ 0.0000597500000000, -0.0000159500000000, -0.0000107100000000 ] - [ -0.0000898600000000, -0.0000262400000000, -0.0000215400000000 ] - [ -0.0005777400000000, 0.0002785800000000, -0.0001658400000000 ] - [ -0.0000714800000000, -0.0000096200000000, 0.0000057900000000 ] - [ -0.0002738000000000, 0.0001557500000000, 0.0000366200000000 ] - [ 0.0000750600000000, 0.0000437100000000, 0.0000052000000000 ] - [ 0.0010044800000000, 0.0004173100000000, 0.0003463600000000 ] - [ 0.0000597500000000, 0.0000159500000000, -0.0000107100000000 ] - [ 0.0001036200000000, -0.0000327000000000, 0.0000123300000000 ] - [ -0.0005777400000000, -0.0002785800000000, -0.0001658400000000 ] - [ -0.0000898600000000, 0.0000262400000000, -0.0000215400000000 ] - [ -0.0002738000000000, -0.0001557500000000, 0.0000366200000000 ] - [ -0.0000714800000000, 0.0000096200000000, 0.0000057900000000 ] - [ -0.0002478500000000, -0.0002889500000000, -0.0005298100000000 ] - [ -0.0002513900000000, -0.0005079400000000, -0.0005273600000000 ] - [ -0.0003863200000000, -0.0002287700000000, -0.0001387900000000 ] - [ -0.0001660200000000, -0.0004044800000000, -0.0004111100000000 ] - [ -0.0005650000000000, 0.0006704300000000, -0.0000731100000000 ] - [ 0.0000803500000000, 0.0003222000000000, -0.0004234200000000 ] - [ -0.0000412600000000, 0.0004448500000000, -0.0004575100000000 ] - [ 0.0000756100000000, 0.0003277500000000, -0.0004331600000000 ] - [ 0.0138663000000000, -0.0141888200000000, 0.0100505500000000 ] - [ 0.0001860100000000, -0.0004144400000000, 0.0003489200000000 ] - [ 0.0009319400000000, 0.0003563700000000, 0.0002988800000000 ] - [ 0.0001475900000000, -0.0003886300000000, 0.0003956100000000 ] - [ 0.0000598000000000, 0.0003551600000000, 0.0004200000000000 ] - [ 0.0010200200000000, 0.0004376600000000, 0.0012259100000000 ] - [ 0.0000315900000000, 0.0002894300000000, 0.0003173400000000 ] - [ 0.0002637300000000, 0.0002978000000000, 0.0003660600000000 ] - [ 0.0138663000000000, 0.0141888200000000, 0.0100505500000000 ] - [ 0.0001860100000000, 0.0004144400000000, 0.0003489200000000 ] - [ 0.0009319400000000, -0.0003563700000000, 0.0002988800000000 ] - [ 0.0001475900000000, 0.0003886300000000, 0.0003956100000000 ] - [ 0.0010200200000000, -0.0004376600000000, 0.0012259100000000 ] - [ 0.0000598000000000, -0.0003551600000000, 0.0004200000000000 ] - [ 0.0002637300000000, -0.0002978000000000, 0.0003660600000000 ] - [ 0.0000315900000000, -0.0002894300000000, 0.0003173400000000 ] - [ -0.0002513900000000, 0.0005079400000000, -0.0005273600000000 ] - [ -0.0002478500000000, 0.0002889500000000, -0.0005298100000000 ] - [ -0.0001660200000000, 0.0004044800000000, -0.0004111100000000 ] - [ -0.0003863200000000, 0.0002287700000000, -0.0001387900000000 ] - [ -0.0005650000000000, -0.0006704300000000, -0.0000731100000000 ] - [ 0.0000803500000000, -0.0003222000000000, -0.0004234200000000 ] - [ -0.0000412600000000, -0.0004448500000000, -0.0004575100000000 ] - [ 0.0000756100000000, -0.0003277500000000, -0.0004331600000000 ] - [ 0.0009819200000000, -0.0009256800000000, 0.0002039100000000 ] - [ 0.0009819200000000, 0.0009256800000000, 0.0002039100000000 ] - [ 0.0003215100000000, -0.0000396700000000, 0.0005728200000000 ] - [ 0.0003215100000000, 0.0000396700000000, 0.0005728200000000 ] - [ 0.0091255500000000, 0.0000000000000000, -0.0156772600000000 ] - [ -0.0001718000000000, 0.0000000000000000, 0.0005992100000000 ] - [ 0.0014580900000000, 0.0000000000000000, 0.0003127500000000 ] - [ -0.0001759300000000, 0.0000000000000000, 0.0005471200000000 ] - [ -0.0011863600000000, 0.0000000000000000, -0.0010118700000000 ] - [ -0.0001938900000000, 0.0000000000000000, -0.0005603600000000 ] - [ -0.0004200700000000, 0.0000000000000000, -0.0004950600000000 ] - [ -0.0002006600000000, 0.0000000000000000, -0.0005653500000000 ] - [ -0.0000000200000000, 0.0003156700000000, -0.0005382700000000 ] - [ -0.0000000200000000, -0.0003156700000000, -0.0005382700000000 ] - [ 0.0001337400000000, 0.0000820700000000, -0.0005809400000000 ] - [ 0.0001337400000000, -0.0000820700000000, -0.0005809400000000 ]- atom: 49 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0007829900000000, 0.0001646900000000, 0.0000028500000000 ] - [ -0.0002878200000000, -0.0004325400000000, -0.0003311800000000 ] - [ -0.0003766100000000, -0.0002305800000000, -0.0004632100000000 ] - [ -0.0002831200000000, -0.0004175200000000, -0.0004039300000000 ] - [ -0.0004191900000000, 0.0007369300000000, -0.0003827300000000 ] - [ 0.0001612400000000, 0.0003019700000000, -0.0003330200000000 ] - [ -0.0000216900000000, 0.0003522200000000, -0.0003693300000000 ] - [ 0.0002267300000000, 0.0003189100000000, -0.0003564800000000 ] - [ 0.0015305100000000, -0.0013460000000000, -0.0008387800000000 ] - [ 0.0003520100000000, -0.0003233400000000, 0.0003619100000000 ] - [ 0.0015050300000000, -0.0002197500000000, 0.0006503200000000 ] - [ 0.0003569600000000, -0.0003537900000000, 0.0003348200000000 ] - [ -0.0001602900000000, 0.0000650700000000, 0.0003898100000000 ] - [ -0.0020799600000000, 0.0043666000000000, 0.0006732700000000 ] - [ -0.0002768000000000, 0.0002583200000000, 0.0003269000000000 ] - [ -0.0000580400000000, 0.0006090100000000, 0.0003454900000000 ] - [ 0.0015305100000000, 0.0013460000000000, -0.0008387800000000 ] - [ 0.0003520100000000, 0.0003233400000000, 0.0003619100000000 ] - [ 0.0015050300000000, 0.0002197500000000, 0.0006503200000000 ] - [ 0.0003569600000000, 0.0003537900000000, 0.0003348200000000 ] - [ -0.0020799600000000, -0.0043666000000000, 0.0006732700000000 ] - [ -0.0001602900000000, -0.0000650700000000, 0.0003898100000000 ] - [ -0.0000580400000000, -0.0006090100000000, 0.0003454900000000 ] - [ -0.0002768000000000, -0.0002583200000000, 0.0003269000000000 ] - [ -0.0002878200000000, 0.0004325400000000, -0.0003311800000000 ] - [ -0.0007829900000000, -0.0001646900000000, 0.0000028500000000 ] - [ -0.0002831200000000, 0.0004175200000000, -0.0004039300000000 ] - [ -0.0003766100000000, 0.0002305800000000, -0.0004632100000000 ] - [ -0.0004191900000000, -0.0007369300000000, -0.0003827300000000 ] - [ 0.0001612400000000, -0.0003019700000000, -0.0003330200000000 ] - [ -0.0000216900000000, -0.0003522200000000, -0.0003693300000000 ] - [ 0.0002267300000000, -0.0003189100000000, -0.0003564800000000 ] - [ 0.0000653600000000, 0.0000952300000000, 0.0002981000000000 ] - [ 0.0000653600000000, -0.0000952300000000, 0.0002981000000000 ] - [ -0.0004731800000000, 0.0000632000000000, 0.0001831500000000 ] - [ -0.0004731800000000, -0.0000632000000000, 0.0001831500000000 ] - [ 0.0000378400000000, 0.0000000000000000, 0.0029750700000000 ] - [ 0.0006467500000000, 0.0000000000000000, 0.0002164500000000 ] - [ -0.0019265600000000, 0.0000000000000000, -0.0046863300000000 ] - [ 0.0006364400000000, 0.0000000000000000, 0.0001688600000000 ] - [ -0.0018040700000000, 0.0000000000000000, -0.0007699500000000 ] - [ 0.0006581900000000, 0.0000000000000000, -0.0002325800000000 ] - [ 0.0003823300000000, 0.0000000000000000, 0.0000774000000000 ] - [ 0.0006645300000000, 0.0000000000000000, -0.0002425400000000 ] - [ -0.0009863600000000, 0.0000772600000000, -0.0002205800000000 ] - [ -0.0009863600000000, -0.0000772600000000, -0.0002205800000000 ] - [ -0.0008112000000000, 0.0000405400000000, -0.0002680500000000 ] - [ -0.0008112000000000, -0.0000405400000000, -0.0002680500000000 ] - [ 0.0458921600000000, 0.0000000000000000, 0.0071381200000000 ] - [ -0.0005905200000000, 0.0000000000000000, -0.0004834000000000 ] - [ -0.0001965800000000, 0.0000000000000000, -0.0006927700000000 ] - [ -0.0006363500000000, 0.0000000000000000, -0.0005147400000000 ] - [ -0.0012975000000000, 0.0000000000000000, 0.0007645700000000 ] - [ -0.0007206800000000, 0.0000000000000000, 0.0005066400000000 ] - [ -0.0010723000000000, 0.0000000000000000, 0.0003526700000000 ] - [ -0.0007117100000000, 0.0000000000000000, 0.0005063800000000 ] - [ 0.0003814600000000, 0.0003525000000000, 0.0003535700000000 ] - [ 0.0003814600000000, -0.0003525000000000, 0.0003535700000000 ] - [ 0.0006514000000000, 0.0000882200000000, 0.0005471200000000 ] - [ 0.0006514000000000, -0.0000882200000000, 0.0005471200000000 ] - [ 0.0008524600000000, -0.0000611600000000, -0.0003193800000000 ] - [ 0.0008524600000000, 0.0000611600000000, -0.0003193800000000 ] - [ 0.0008521000000000, -0.0001828400000000, -0.0007934000000000 ] - [ 0.0008521000000000, 0.0001828400000000, -0.0007934000000000 ] - [ 0.0003993000000000, 0.0001388500000000, -0.0003615600000000 ] - [ 0.0003993000000000, -0.0001388500000000, -0.0003615600000000 ] - [ 0.0001884500000000, 0.0000186700000000, -0.0002513700000000 ] - [ 0.0001884500000000, -0.0000186700000000, -0.0002513700000000 ] - [ -0.0007375800000000, 0.0000000000000000, -0.0003915600000000 ] - [ -0.0001382400000000, 0.0000000000000000, -0.0002702700000000 ] - [ -0.0000015500000000, 0.0000000000000000, 0.0004106200000000 ] - [ -0.0001294600000000, 0.0000000000000000, -0.0002736100000000 ] - [ 0.0015797200000000, 0.0000000000000000, 0.0000396300000000 ] - [ -0.0000139700000000, 0.0000000000000000, 0.0002621500000000 ] - [ 0.0002701900000000, 0.0000000000000000, 0.0004903900000000 ] - [ -0.0000355600000000, 0.0000000000000000, 0.0002752600000000 ] - [ 0.0000165700000000, -0.0001440600000000, 0.0003404500000000 ] - [ 0.0000165700000000, 0.0001440600000000, 0.0003404500000000 ] - [ -0.0000462800000000, -0.0001128100000000, 0.0001958700000000 ] - [ -0.0000462800000000, 0.0001128100000000, 0.0001958700000000 ] - [ -0.0009700900000000, 0.0003685600000000, -0.0003296800000000 ] - [ -0.0000744600000000, 0.0000435000000000, -0.0000052300000000 ] - [ -0.0001009900000000, -0.0000323700000000, -0.0000118000000000 ] - [ -0.0000592200000000, 0.0000161500000000, 0.0000106800000000 ] - [ 0.0000890000000000, 0.0000262100000000, 0.0000216800000000 ] - [ 0.0005734200000000, -0.0002776900000000, 0.0001652200000000 ] - [ 0.0000705400000000, 0.0000095400000000, -0.0000059600000000 ] - [ 0.0002717400000000, -0.0001562600000000, -0.0000369000000000 ] - [ -0.0000744600000000, -0.0000435000000000, -0.0000052300000000 ] - [ -0.0009700900000000, -0.0003685600000000, -0.0003296800000000 ] - [ -0.0000592200000000, -0.0000161500000000, 0.0000106800000000 ] - [ -0.0001009900000000, 0.0000323700000000, -0.0000118000000000 ] - [ 0.0005734200000000, 0.0002776900000000, 0.0001652200000000 ] - [ 0.0000890000000000, -0.0000262100000000, 0.0000216800000000 ] - [ 0.0002717400000000, 0.0001562600000000, -0.0000369000000000 ] - [ 0.0000705400000000, -0.0000095400000000, -0.0000059600000000 ] - [ 0.0000293400000000, -0.0004379200000000, -0.0002947100000000 ] - [ 0.0000321200000000, -0.0002212800000000, -0.0002962300000000 ] - [ 0.0001665000000000, -0.0004978200000000, -0.0006814200000000 ] - [ -0.0000523400000000, -0.0003236500000000, -0.0004106300000000 ] - [ 0.0007794600000000, 0.0000601200000000, -0.0007466000000000 ] - [ 0.0001377700000000, 0.0004053900000000, -0.0003987900000000 ] - [ 0.0002594800000000, 0.0002844700000000, -0.0003649200000000 ] - [ 0.0001424900000000, 0.0004000100000000, -0.0003891300000000 ] - [ -0.0137892700000000, 0.0138465200000000, -0.0095524500000000 ] - [ 0.0000318400000000, -0.0003136200000000, 0.0004736100000000 ] - [ -0.0007192900000000, -0.0010858100000000, 0.0005248000000000 ] - [ 0.0000706000000000, -0.0003397300000000, 0.0004264800000000 ] - [ -0.0002781600000000, 0.0003721300000000, 0.0004013700000000 ] - [ -0.0012409900000000, 0.0002979700000000, -0.0004046100000000 ] - [ -0.0002503500000000, 0.0004374300000000, 0.0005052600000000 ] - [ -0.0004850700000000, 0.0004332300000000, 0.0004545200000000 ] - [ -0.0137892700000000, -0.0138465200000000, -0.0095524500000000 ] - [ 0.0000318400000000, 0.0003136200000000, 0.0004736100000000 ] - [ -0.0007192900000000, 0.0010858100000000, 0.0005248000000000 ] - [ 0.0000706000000000, 0.0003397300000000, 0.0004264800000000 ] - [ -0.0012409900000000, -0.0002979700000000, -0.0004046100000000 ] - [ -0.0002781600000000, -0.0003721300000000, 0.0004013700000000 ] - [ -0.0004850700000000, -0.0004332300000000, 0.0004545200000000 ] - [ -0.0002503500000000, -0.0004374300000000, 0.0005052600000000 ] - [ 0.0000321200000000, 0.0002212800000000, -0.0002962300000000 ] - [ 0.0000293400000000, 0.0004379200000000, -0.0002947100000000 ] - [ -0.0000523400000000, 0.0003236500000000, -0.0004106300000000 ] - [ 0.0001665000000000, 0.0004978200000000, -0.0006814200000000 ] - [ 0.0007794600000000, -0.0000601200000000, -0.0007466000000000 ] - [ 0.0001377700000000, -0.0004053900000000, -0.0003987900000000 ] - [ 0.0002594800000000, -0.0002844700000000, -0.0003649200000000 ] - [ 0.0001424900000000, -0.0004000100000000, -0.0003891300000000 ] - [ -0.0005977600000000, 0.0009237100000000, 0.0009255600000000 ] - [ -0.0005977600000000, -0.0009237100000000, 0.0009255600000000 ] - [ 0.0000632000000000, 0.0000387300000000, 0.0005551500000000 ] - [ 0.0000632000000000, -0.0000387300000000, 0.0005551500000000 ] - [ -0.0093590800000000, 0.0000000000000000, 0.0169149900000000 ] - [ -0.0002121900000000, 0.0000000000000000, 0.0005284000000000 ] - [ -0.0018430500000000, 0.0000000000000000, 0.0008107800000000 ] - [ -0.0002081100000000, 0.0000000000000000, 0.0005806800000000 ] - [ 0.0007948600000000, 0.0000000000000000, -0.0001192700000000 ] - [ -0.0001916300000000, 0.0000000000000000, -0.0005678200000000 ] - [ 0.0000335200000000, 0.0000000000000000, -0.0006312500000000 ] - [ -0.0001850200000000, 0.0000000000000000, -0.0005623600000000 ] - [ 0.0003823100000000, -0.0003132000000000, -0.0005892700000000 ] - [ 0.0003823100000000, 0.0003132000000000, -0.0005892700000000 ] - [ 0.0002497800000000, -0.0000817700000000, -0.0005469000000000 ] - [ 0.0002497800000000, 0.0000817700000000, -0.0005469000000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0006956800000000, -0.0004977900000000, -0.0001789000000000 ] - [ -0.0002296600000000, -0.0000643300000000, -0.0003453200000000 ] - [ -0.0005259400000000, -0.0005322700000000, -0.0004463200000000 ] - [ -0.0002155400000000, -0.0000808500000000, -0.0002664400000000 ] - [ 0.0005624800000000, -0.0000949000000000, -0.0004061300000000 ] - [ 0.0002237900000000, 0.0007466300000000, -0.0003744600000000 ] - [ 0.0003500800000000, 0.0000303400000000, -0.0002646300000000 ] - [ 0.0002402100000000, 0.0006184600000000, -0.0004070800000000 ] - [ 0.0004224600000000, 0.0011796400000000, 0.0038544200000000 ] - [ 0.0002616300000000, 0.0002548200000000, 0.0002087000000000 ] - [ 0.0001910600000000, 0.0007538100000000, -0.0043274000000000 ] - [ 0.0002450600000000, 0.0001846100000000, 0.0003215200000000 ] - [ -0.0002083700000000, 0.0011429500000000, 0.0004520000000000 ] - [ -0.0040724500000000, 0.0044174000000000, 0.0004664100000000 ] - [ -0.0001942800000000, 0.0008058600000000, 0.0004141000000000 ] - [ -0.0006090400000000, 0.0000013300000000, 0.0002564000000000 ] - [ 0.0001332000000000, 0.0018628700000000, -0.0031313900000000 ] - [ 0.0002955600000000, 0.0009277300000000, 0.0005032400000000 ] - [ 0.0003707300000000, 0.0014310700000000, 0.0050206000000000 ] - [ 0.0003116500000000, 0.0008569600000000, 0.0003893500000000 ] - [ 0.0034728200000000, 0.0037232600000000, 0.0002517100000000 ] - [ -0.0003491800000000, 0.0004703100000000, 0.0002585000000000 ] - [ 0.0000510700000000, -0.0006690100000000, 0.0004551300000000 ] - [ -0.0003624000000000, 0.0001324600000000, 0.0002972400000000 ] - [ -0.0003273600000000, 0.0006083400000000, -0.0003663600000000 ] - [ 0.0001399900000000, 0.0001750600000000, -0.0005343500000000 ] - [ -0.0003420900000000, 0.0005917300000000, -0.0004443700000000 ] - [ -0.0000312500000000, 0.0001400200000000, -0.0002641300000000 ] - [ -0.0000054200000000, -0.0007690400000000, -0.0003046100000000 ] - [ 0.0003336200000000, 0.0000733700000000, -0.0003365200000000 ] - [ 0.0002083200000000, -0.0006428500000000, -0.0004465700000000 ] - [ 0.0003170500000000, -0.0000542400000000, -0.0003039700000000 ] - [ -0.0007368900000000, 0.0009178800000000, 0.0000096900000000 ] - [ -0.0005655500000000, 0.0009201100000000, 0.0004322300000000 ] - [ -0.0006596100000000, 0.0006000600000000, 0.0004469600000000 ] - [ -0.0006408600000000, 0.0005983300000000, -0.0000047800000000 ] - [ 0.0006458100000000, -0.0015154200000000, 0.0002186000000000 ] - [ 0.0006500500000000, 0.0004620500000000, 0.0002203800000000 ] - [ 0.0006531500000000, -0.0021480700000000, 0.0002269100000000 ] - [ 0.0006500400000000, 0.0004922600000000, 0.0002201300000000 ] - [ 0.0006479300000000, -0.0009502700000000, -0.0002212900000000 ] - [ 0.0006500000000000, 0.0003449100000000, -0.0002203300000000 ] - [ 0.0006498700000000, -0.0004353000000000, -0.0002204200000000 ] - [ 0.0006499700000000, 0.0002953200000000, -0.0002204000000000 ] - [ -0.0005332100000000, 0.0001213700000000, -0.0000702900000000 ] - [ -0.0007661300000000, 0.0001212600000000, -0.0003708800000000 ] - [ -0.0006008800000000, 0.0000545400000000, -0.0002751600000000 ] - [ -0.0006986300000000, 0.0000541400000000, -0.0001646900000000 ] - [ -0.0002714800000000, -0.0491677700000000, 0.0000067500000000 ] - [ -0.0006748600000000, 0.0005105000000000, -0.0005028400000000 ] - [ -0.0006756000000000, -0.0013302600000000, -0.0005017800000000 ] - [ -0.0006747600000000, 0.0004181800000000, -0.0005028400000000 ] - [ -0.0006737900000000, -0.0004416800000000, 0.0005028700000000 ] - [ -0.0006746000000000, 0.0002925400000000, 0.0005028600000000 ] - [ -0.0006743400000000, -0.0003762400000000, 0.0005031200000000 ] - [ -0.0006748300000000, 0.0002918200000000, 0.0005031300000000 ] - [ 0.0003217800000000, 0.0003110100000000, 0.0003975800000000 ] - [ 0.0010298500000000, 0.0003133100000000, 0.0006095200000000 ] - [ 0.0005861400000000, 0.0000868900000000, 0.0005439800000000 ] - [ 0.0007631200000000, 0.0000867000000000, 0.0004615400000000 ] - [ 0.0008583500000000, 0.0004692900000000, -0.0008949000000000 ] - [ 0.0004913300000000, 0.0004682300000000, -0.0001102800000000 ] - [ 0.0007369400000000, 0.0004694700000000, -0.0000946400000000 ] - [ 0.0006128300000000, 0.0004680800000000, -0.0009124700000000 ] - [ -0.0003083100000000, -0.0003119200000000, -0.0001611700000000 ] - [ 0.0004765200000000, -0.0003120200000000, -0.0003810100000000 ] - [ -0.0000463600000000, -0.0000404400000000, -0.0003026400000000 ] - [ 0.0002144000000000, -0.0000401100000000, -0.0002395300000000 ] - [ -0.0000880200000000, 0.0008469700000000, -0.0002676300000000 ] - [ -0.0000841900000000, -0.0002007300000000, -0.0002710200000000 ] - [ -0.0000834600000000, 0.0006630900000000, -0.0002704300000000 ] - [ -0.0000842200000000, -0.0002068500000000, -0.0002711300000000 ] - [ -0.0000871600000000, 0.0010482300000000, 0.0002715600000000 ] - [ -0.0000844100000000, -0.0002966800000000, 0.0002710800000000 ] - [ -0.0000853500000000, 0.0002794700000000, 0.0002702000000000 ] - [ -0.0000844200000000, -0.0002194100000000, 0.0002710800000000 ] - [ 0.0003044100000000, -0.0003027200000000, 0.0003673600000000 ] - [ -0.0001352200000000, -0.0003029400000000, 0.0001736100000000 ] - [ 0.0003283900000000, -0.0003215000000000, 0.0001868500000000 ] - [ -0.0001591000000000, -0.0003210500000000, 0.0003565700000000 ] - [ -0.0009092900000000, 0.0020373400000000, -0.0006741200000000 ] - [ -0.0001012500000000, -0.0002762300000000, 0.0000112000000000 ] - [ 0.0003320700000000, 0.0001999900000000, -0.0000662500000000 ] - [ -0.0000717800000000, -0.0002002800000000, -0.0000016900000000 ] - [ -0.0001086100000000, -0.0002273200000000, -0.0000441000000000 ] - [ 0.0004745000000000, 0.0002930300000000, 0.0003940600000000 ] - [ -0.0000909800000000, -0.0002099700000000, 0.0000316500000000 ] - [ 0.0001771500000000, 0.0002203300000000, -0.0001368700000000 ] - [ 0.0001013200000000, -0.0002758000000000, -0.0000111400000000 ] - [ 0.0009836800000000, 0.0021140200000000, 0.0007017400000000 ] - [ 0.0000721100000000, -0.0002005500000000, 0.0000016400000000 ] - [ -0.0003306700000000, 0.0002002300000000, 0.0000651300000000 ] - [ -0.0004770500000000, 0.0002902700000000, -0.0003929400000000 ] - [ 0.0001083000000000, -0.0002272300000000, 0.0000443200000000 ] - [ -0.0001780300000000, 0.0002194000000000, 0.0001361900000000 ] - [ 0.0000906600000000, -0.0002099500000000, -0.0000318800000000 ] - [ 0.0000168700000000, -0.0002647600000000, -0.0003624500000000 ] - [ -0.0002029500000000, -0.0006145600000000, -0.0005205100000000 ] - [ 0.0000031000000000, -0.0002933300000000, -0.0005948600000000 ] - [ -0.0001240900000000, -0.0005705200000000, -0.0003439400000000 ] - [ 0.0001917700000000, 0.0008449600000000, -0.0003667900000000 ] - [ 0.0000910600000000, 0.0000637900000000, -0.0004129700000000 ] - [ 0.0001663800000000, 0.0007391200000000, -0.0003607200000000 ] - [ 0.0000677500000000, 0.0000887800000000, -0.0004405600000000 ] - [ -0.0118852500000000, 0.0153200500000000, -0.0078265300000000 ] - [ 0.0002458000000000, -0.0009241900000000, 0.0002712800000000 ] - [ 0.0007932700000000, 0.0008569500000000, -0.0001473500000000 ] - [ 0.0001395800000000, -0.0008262800000000, 0.0004045500000000 ] - [ -0.0001500600000000, -0.0002634300000000, 0.0006910100000000 ] - [ -0.0001715600000000, -0.0007284100000000, -0.0006009700000000 ] - [ -0.0000156900000000, -0.0001490400000000, 0.0004071500000000 ] - [ 0.0006373100000000, -0.0001951700000000, 0.0008296300000000 ] - [ 0.0116337600000000, 0.0157131900000000, 0.0082054500000000 ] - [ -0.0000277200000000, -0.0001965400000000, 0.0005512900000000 ] - [ -0.0005723900000000, 0.0015816800000000, 0.0009689400000000 ] - [ 0.0000789700000000, -0.0000982400000000, 0.0004170600000000 ] - [ -0.0000440600000000, -0.0014544400000000, 0.0014174000000000 ] - [ -0.0000671100000000, -0.0009917700000000, 0.0001298000000000 ] - [ -0.0008577400000000, -0.0009260400000000, -0.0000095700000000 ] - [ -0.0002027800000000, -0.0008758000000000, 0.0004152300000000 ] - [ -0.0000160300000000, 0.0001138400000000, -0.0003029200000000 ] - [ -0.0002361600000000, 0.0004636800000000, -0.0004606400000000 ] - [ -0.0000939900000000, 0.0001569000000000, -0.0004778300000000 ] - [ -0.0002222700000000, 0.0004344600000000, -0.0002260500000000 ] - [ 0.0000253200000000, 0.0001187800000000, -0.0004551900000000 ] - [ 0.0001273100000000, -0.0006638600000000, -0.0004088600000000 ] - [ 0.0000514500000000, 0.0000116600000000, -0.0004615900000000 ] - [ 0.0001505200000000, -0.0006388300000000, -0.0003816600000000 ] - [ 0.0005879500000000, -0.0013566000000000, 0.0000488900000000 ] - [ -0.0002020500000000, -0.0013566300000000, 0.0010818200000000 ] - [ -0.0000438800000000, -0.0001493400000000, 0.0008256700000000 ] - [ 0.0004292600000000, -0.0001484800000000, 0.0003012600000000 ] - [ -0.0001545300000000, 0.0019247100000000, 0.0004682000000000 ] - [ -0.0001917800000000, -0.0005381900000000, 0.0005640400000000 ] - [ -0.0001881300000000, 0.0022759000000000, 0.0005613600000000 ] - [ -0.0001919600000000, -0.0004691900000000, 0.0005639600000000 ] - [ -0.0001923800000000, 0.0004596800000000, -0.0005639500000000 ] - [ -0.0001927300000000, -0.0003625100000000, -0.0005642100000000 ] - [ -0.0001931200000000, 0.0003445200000000, -0.0005641100000000 ] - [ -0.0001928000000000, -0.0002732100000000, -0.0005639300000000 ] - [ 0.0001724100000000, -0.0001338800000000, -0.0006851400000000 ] - [ 0.0002107000000000, -0.0001344400000000, -0.0004418500000000 ] - [ 0.0001501600000000, -0.0000754300000000, -0.0005882800000000 ] - [ 0.0002336100000000, -0.0000751800000000, -0.0005398800000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0004595500000000, -0.0001109300000000, -0.0006574900000000 ] - [ -0.0002865500000000, -0.0003927300000000, -0.0004168500000000 ] - [ -0.0000473700000000, -0.0003737200000000, -0.0001046300000000 ] - [ -0.0002412700000000, -0.0002758800000000, -0.0002796000000000 ] - [ 0.0003426500000000, 0.0002342800000000, -0.0004676100000000 ] - [ 0.0002930100000000, 0.0003640600000000, -0.0003983000000000 ] - [ 0.0003675800000000, 0.0004048100000000, -0.0002107100000000 ] - [ 0.0002850400000000, 0.0003128800000000, -0.0003111300000000 ] - [ 0.0005008600000000, 0.0045598400000000, 0.0054371800000000 ] - [ 0.0002597200000000, -0.0004337700000000, 0.0003883700000000 ] - [ 0.0002860300000000, -0.0039278300000000, 0.0057781500000000 ] - [ 0.0002727200000000, -0.0002630700000000, 0.0003329700000000 ] - [ -0.0003570300000000, 0.0003598500000000, 0.0002247700000000 ] - [ -0.0001905400000000, -0.0001918600000000, -0.0002337300000000 ] - [ -0.0002065400000000, 0.0003491000000000, 0.0004772800000000 ] - [ -0.0003721600000000, 0.0006266700000000, 0.0014409000000000 ] - [ 0.0005008600000000, -0.0045598400000000, 0.0054371800000000 ] - [ 0.0002597200000000, 0.0004337700000000, 0.0003883700000000 ] - [ 0.0002860300000000, 0.0039278300000000, 0.0057781500000000 ] - [ 0.0002727200000000, 0.0002630700000000, 0.0003329700000000 ] - [ -0.0001905400000000, 0.0001918600000000, -0.0002337300000000 ] - [ -0.0003570300000000, -0.0003598500000000, 0.0002247700000000 ] - [ -0.0003721600000000, -0.0006266700000000, 0.0014409000000000 ] - [ -0.0002065400000000, -0.0003491000000000, 0.0004772800000000 ] - [ -0.0002865500000000, 0.0003927300000000, -0.0004168500000000 ] - [ -0.0004595500000000, 0.0001109300000000, -0.0006574900000000 ] - [ -0.0002412700000000, 0.0002758800000000, -0.0002796000000000 ] - [ -0.0000473700000000, 0.0003737200000000, -0.0001046300000000 ] - [ 0.0003426500000000, -0.0002342800000000, -0.0004676100000000 ] - [ 0.0002930100000000, -0.0003640600000000, -0.0003983000000000 ] - [ 0.0003675800000000, -0.0004048100000000, -0.0002107100000000 ] - [ 0.0002850400000000, -0.0003128800000000, -0.0003111300000000 ] - [ -0.0007985700000000, -0.0003171100000000, -0.0003116100000000 ] - [ -0.0007985700000000, 0.0003171100000000, -0.0003116100000000 ] - [ -0.0007023700000000, 0.0005047200000000, 0.0011336200000000 ] - [ -0.0007023700000000, -0.0005047200000000, 0.0011336200000000 ] - [ 0.0005288700000000, 0.0000000000000000, 0.0026454200000000 ] - [ 0.0006356400000000, 0.0000000000000000, 0.0002623600000000 ] - [ 0.0049819700000000, 0.0000000000000000, 0.0044067600000000 ] - [ 0.0006539500000000, 0.0000000000000000, 0.0001872200000000 ] - [ 0.0014131100000000, 0.0000000000000000, -0.0007412600000000 ] - [ 0.0006627700000000, 0.0000000000000000, -0.0002632000000000 ] - [ 0.0003945800000000, 0.0000000000000000, 0.0003013800000000 ] - [ 0.0006354600000000, 0.0000000000000000, -0.0001733400000000 ] - [ -0.0006115800000000, 0.0001188300000000, -0.0002227100000000 ] - [ -0.0006115800000000, -0.0001188300000000, -0.0002227100000000 ] - [ -0.0006516000000000, -0.0000743700000000, -0.0001980800000000 ] - [ -0.0006516000000000, 0.0000743700000000, -0.0001980800000000 ] - [ -0.0073321700000000, 0.0000000000000000, -0.0919962000000000 ] - [ -0.0006946200000000, 0.0000000000000000, -0.0005631100000000 ] - [ -0.0004852200000000, 0.0000000000000000, 0.0014451200000000 ] - [ -0.0006631500000000, 0.0000000000000000, -0.0004433100000000 ] - [ -0.0004114600000000, 0.0000000000000000, 0.0002300800000000 ] - [ -0.0006710100000000, 0.0000000000000000, 0.0004802300000000 ] - [ -0.0008254600000000, 0.0000000000000000, 0.0007309300000000 ] - [ -0.0006716100000000, 0.0000000000000000, 0.0005280000000000 ] - [ 0.0008251000000000, -0.0001059500000000, 0.0004156000000000 ] - [ 0.0008251000000000, 0.0001059500000000, 0.0004156000000000 ] - [ 0.0006305700000000, 0.0000410700000000, 0.0006104600000000 ] - [ 0.0006305700000000, -0.0000410700000000, 0.0006104600000000 ] - [ 0.0003837500000000, -0.0004090500000000, -0.0004921300000000 ] - [ 0.0003837500000000, 0.0004090500000000, -0.0004921300000000 ] - [ 0.0008577000000000, 0.0003924800000000, -0.0004895100000000 ] - [ 0.0008577000000000, -0.0003924800000000, -0.0004895100000000 ] - [ 0.0000639400000000, -0.0000301800000000, -0.0001740100000000 ] - [ 0.0000639400000000, 0.0000301800000000, -0.0001740100000000 ] - [ 0.0000796800000000, 0.0000020000000000, -0.0003557400000000 ] - [ 0.0000796800000000, -0.0000020000000000, -0.0003557400000000 ] - [ -0.0005329100000000, 0.0000000000000000, 0.0009239500000000 ] - [ -0.0000788000000000, 0.0000000000000000, -0.0002594400000000 ] - [ -0.0008109400000000, 0.0000000000000000, -0.0008533100000000 ] - [ -0.0000876200000000, 0.0000000000000000, -0.0002836600000000 ] - [ 0.0003660700000000, 0.0000000000000000, 0.0010968700000000 ] - [ -0.0000872700000000, 0.0000000000000000, 0.0002899800000000 ] - [ -0.0001286100000000, 0.0000000000000000, -0.0005784900000000 ] - [ -0.0000882600000000, 0.0000000000000000, 0.0002532500000000 ] - [ -0.0001177200000000, 0.0004801400000000, 0.0001886800000000 ] - [ -0.0001177200000000, -0.0004801400000000, 0.0001886800000000 ] - [ 0.0002444900000000, -0.0003697900000000, 0.0004273800000000 ] - [ 0.0002444900000000, 0.0003697900000000, 0.0004273800000000 ] - [ 0.0001186200000000, -0.0003903300000000, 0.0009712600000000 ] - [ -0.0000273000000000, -0.0000450200000000, 0.0000425000000000 ] - [ 0.0001757100000000, -0.0000162600000000, -0.0006301700000000 ] - [ 0.0000381100000000, 0.0000380500000000, -0.0000334400000000 ] - [ -0.0000167000000000, -0.0000490800000000, 0.0000167600000000 ] - [ -0.0004409800000000, 0.0004369700000000, 0.0000437400000000 ] - [ 0.0000113600000000, 0.0000422600000000, -0.0000198000000000 ] - [ 0.0002679700000000, -0.0002447400000000, -0.0000080000000000 ] - [ -0.0000273000000000, 0.0000450200000000, 0.0000425000000000 ] - [ 0.0001186200000000, 0.0003903300000000, 0.0009712600000000 ] - [ 0.0000381100000000, -0.0000380500000000, -0.0000334400000000 ] - [ 0.0001757100000000, 0.0000162600000000, -0.0006301700000000 ] - [ -0.0004409800000000, -0.0004369700000000, 0.0000437400000000 ] - [ -0.0000167000000000, 0.0000490800000000, 0.0000167600000000 ] - [ 0.0002679700000000, 0.0002447400000000, -0.0000080000000000 ] - [ 0.0000113600000000, -0.0000422600000000, -0.0000198000000000 ] - [ -0.0001543100000000, -0.0003444200000000, -0.0003788400000000 ] - [ -0.0001275500000000, -0.0004276500000000, -0.0004177400000000 ] - [ -0.0001133000000000, -0.0004085700000000, -0.0004628300000000 ] - [ -0.0001294700000000, -0.0003059700000000, -0.0004446900000000 ] - [ 0.0000340000000000, 0.0004641000000000, -0.0000005200000000 ] - [ 0.0001244200000000, 0.0003791700000000, -0.0003460600000000 ] - [ 0.0001348700000000, 0.0002513700000000, -0.0007223000000000 ] - [ 0.0000877400000000, 0.0003413100000000, -0.0004806200000000 ] - [ 0.0104386000000000, -0.0117474800000000, 0.0098207000000000 ] - [ 0.0001113900000000, -0.0003572900000000, 0.0004814700000000 ] - [ 0.0007070300000000, -0.0001296800000000, -0.0013696000000000 ] - [ 0.0001166200000000, -0.0003821400000000, 0.0003233100000000 ] - [ -0.0000980300000000, 0.0005549000000000, 0.0004959900000000 ] - [ 0.0011514800000000, -0.0008522200000000, 0.0016703100000000 ] - [ -0.0000826400000000, 0.0001720800000000, 0.0003327400000000 ] - [ -0.0015118900000000, 0.0015278700000000, -0.0006634300000000 ] - [ 0.0104386000000000, 0.0117474800000000, 0.0098207000000000 ] - [ 0.0001113900000000, 0.0003572900000000, 0.0004814700000000 ] - [ 0.0007070300000000, 0.0001296800000000, -0.0013696000000000 ] - [ 0.0001166200000000, 0.0003821400000000, 0.0003233100000000 ] - [ 0.0011514800000000, 0.0008522200000000, 0.0016703100000000 ] - [ -0.0000980300000000, -0.0005549000000000, 0.0004959900000000 ] - [ -0.0015118900000000, -0.0015278700000000, -0.0006634300000000 ] - [ -0.0000826400000000, -0.0001720800000000, 0.0003327400000000 ] - [ -0.0001275500000000, 0.0004276500000000, -0.0004177400000000 ] - [ -0.0001543100000000, 0.0003444200000000, -0.0003788400000000 ] - [ -0.0001294700000000, 0.0003059700000000, -0.0004446900000000 ] - [ -0.0001133000000000, 0.0004085700000000, -0.0004628300000000 ] - [ 0.0000340000000000, -0.0004641000000000, -0.0000005200000000 ] - [ 0.0001244200000000, -0.0003791700000000, -0.0003460600000000 ] - [ 0.0001348700000000, -0.0002513700000000, -0.0007223000000000 ] - [ 0.0000877400000000, -0.0003413100000000, -0.0004806200000000 ] - [ 0.0004126000000000, -0.0002969600000000, 0.0008540200000000 ] - [ 0.0004126000000000, 0.0002969600000000, 0.0008540200000000 ] - [ 0.0000524300000000, 0.0002651100000000, 0.0002272600000000 ] - [ 0.0000524300000000, -0.0002651100000000, 0.0002272600000000 ] - [ -0.0203319700000000, 0.0000000000000000, 0.0458945600000000 ] - [ -0.0001565000000000, 0.0000000000000000, 0.0006156400000000 ] - [ 0.0002589600000000, 0.0000000000000000, -0.0017792300000000 ] - [ -0.0002162800000000, 0.0000000000000000, 0.0005244700000000 ] - [ -0.0002969300000000, 0.0000000000000000, -0.0006413700000000 ] - [ -0.0001825800000000, 0.0000000000000000, -0.0005591900000000 ] - [ -0.0001806400000000, 0.0000000000000000, -0.0006349600000000 ] - [ -0.0002038800000000, 0.0000000000000000, -0.0005665600000000 ] - [ 0.0001926000000000, -0.0001183300000000, -0.0003551900000000 ] - [ 0.0001926000000000, 0.0001183300000000, -0.0003551900000000 ] - [ 0.0001798600000000, 0.0000828300000000, -0.0007181200000000 ] - [ 0.0001798600000000, -0.0000828300000000, -0.0007181200000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0000977000000000, -0.0005622100000000, -0.0000530500000000 ] - [ -0.0002699900000000, -0.0002800200000000, -0.0002941900000000 ] - [ -0.0005085100000000, -0.0002993900000000, -0.0006071800000000 ] - [ -0.0003156900000000, -0.0003966500000000, -0.0004317600000000 ] - [ 0.0002165400000000, 0.0004386200000000, -0.0002437800000000 ] - [ 0.0002643200000000, 0.0003084400000000, -0.0003129200000000 ] - [ 0.0001897500000000, 0.0002675000000000, -0.0004999900000000 ] - [ 0.0002720600000000, 0.0003600500000000, -0.0003997000000000 ] - [ 0.0000649400000000, -0.0051686300000000, -0.0046716600000000 ] - [ 0.0002972000000000, -0.0002390700000000, 0.0003222500000000 ] - [ 0.0002795100000000, 0.0032903900000000, -0.0051101500000000 ] - [ 0.0002836400000000, -0.0004101500000000, 0.0003788400000000 ] - [ -0.0002002000000000, 0.0003146000000000, 0.0004862500000000 ] - [ -0.0003509000000000, 0.0008428900000000, 0.0009348600000000 ] - [ -0.0003507300000000, 0.0003235200000000, 0.0002337100000000 ] - [ -0.0001873600000000, 0.0000460400000000, -0.0007299800000000 ] - [ 0.0000649400000000, 0.0051686300000000, -0.0046716600000000 ] - [ 0.0002972000000000, 0.0002390700000000, 0.0003222500000000 ] - [ 0.0002795100000000, -0.0032903900000000, -0.0051101500000000 ] - [ 0.0002836400000000, 0.0004101500000000, 0.0003788400000000 ] - [ -0.0003509000000000, -0.0008428900000000, 0.0009348600000000 ] - [ -0.0002002000000000, -0.0003146000000000, 0.0004862500000000 ] - [ -0.0001873600000000, -0.0000460400000000, -0.0007299800000000 ] - [ -0.0003507300000000, -0.0003235200000000, 0.0002337100000000 ] - [ -0.0002699900000000, 0.0002800200000000, -0.0002941900000000 ] - [ -0.0000977000000000, 0.0005622100000000, -0.0000530500000000 ] - [ -0.0003156900000000, 0.0003966500000000, -0.0004317600000000 ] - [ -0.0005085100000000, 0.0002993900000000, -0.0006071800000000 ] - [ 0.0002165400000000, -0.0004386200000000, -0.0002437800000000 ] - [ 0.0002643200000000, -0.0003084400000000, -0.0003129200000000 ] - [ 0.0001897500000000, -0.0002675000000000, -0.0004999900000000 ] - [ 0.0002720600000000, -0.0003600500000000, -0.0003997000000000 ] - [ -0.0005037300000000, 0.0003188300000000, 0.0007509600000000 ] - [ -0.0005037300000000, -0.0003188300000000, 0.0007509600000000 ] - [ -0.0005986600000000, -0.0005089900000000, -0.0006944100000000 ] - [ -0.0005986600000000, 0.0005089900000000, -0.0006944100000000 ] - [ 0.0007744800000000, 0.0000000000000000, -0.0021869600000000 ] - [ 0.0006644800000000, 0.0000000000000000, 0.0001778600000000 ] - [ -0.0037227300000000, 0.0000000000000000, -0.0039894300000000 ] - [ 0.0006460200000000, 0.0000000000000000, 0.0002537500000000 ] - [ -0.0001125200000000, 0.0000000000000000, 0.0002965300000000 ] - [ 0.0006375600000000, 0.0000000000000000, -0.0001773100000000 ] - [ 0.0009066600000000, 0.0000000000000000, -0.0007432700000000 ] - [ 0.0006649800000000, 0.0000000000000000, -0.0002675300000000 ] - [ -0.0006876500000000, -0.0001186700000000, -0.0002171500000000 ] - [ -0.0006876500000000, 0.0001186700000000, -0.0002171500000000 ] - [ -0.0006477700000000, 0.0000744100000000, -0.0002429100000000 ] - [ -0.0006477700000000, -0.0000744100000000, -0.0002429100000000 ] - [ 0.0073779700000000, 0.0000000000000000, 0.0890762000000000 ] - [ -0.0006558000000000, 0.0000000000000000, -0.0004424600000000 ] - [ -0.0008658400000000, 0.0000000000000000, -0.0024502900000000 ] - [ -0.0006868200000000, 0.0000000000000000, -0.0005626500000000 ] - [ -0.0009372500000000, 0.0000000000000000, 0.0007765500000000 ] - [ -0.0006785400000000, 0.0000000000000000, 0.0005258100000000 ] - [ -0.0005234000000000, 0.0000000000000000, 0.0002736700000000 ] - [ -0.0006783400000000, 0.0000000000000000, 0.0004777700000000 ] - [ 0.0005248600000000, 0.0001060900000000, 0.0005900300000000 ] - [ 0.0005248600000000, -0.0001060900000000, 0.0005900300000000 ] - [ 0.0007199300000000, -0.0000413800000000, 0.0003954900000000 ] - [ 0.0007199300000000, 0.0000413800000000, 0.0003954900000000 ] - [ 0.0009643100000000, 0.0004088600000000, -0.0005164100000000 ] - [ 0.0009643100000000, -0.0004088600000000, -0.0005164100000000 ] - [ 0.0004904000000000, -0.0003920200000000, -0.0005137500000000 ] - [ 0.0004904000000000, 0.0003920200000000, -0.0005137500000000 ] - [ 0.0001031300000000, 0.0000285400000000, -0.0003676500000000 ] - [ 0.0001031300000000, -0.0000285400000000, -0.0003676500000000 ] - [ 0.0000889300000000, -0.0000018500000000, -0.0001866100000000 ] - [ 0.0000889300000000, 0.0000018500000000, -0.0001866100000000 ] - [ 0.0004189800000000, 0.0000000000000000, -0.0015094300000000 ] - [ -0.0000897600000000, 0.0000000000000000, -0.0002829200000000 ] - [ 0.0006403100000000, 0.0000000000000000, 0.0003076700000000 ] - [ -0.0000809000000000, 0.0000000000000000, -0.0002584700000000 ] - [ -0.0005371900000000, 0.0000000000000000, -0.0005532200000000 ] - [ -0.0000816100000000, 0.0000000000000000, 0.0002522600000000 ] - [ -0.0000401600000000, 0.0000000000000000, 0.0011209000000000 ] - [ -0.0000804700000000, 0.0000000000000000, 0.0002889400000000 ] - [ 0.0002860400000000, -0.0004796300000000, 0.0003546900000000 ] - [ 0.0002860400000000, 0.0004796300000000, 0.0003546900000000 ] - [ -0.0000759200000000, 0.0003703300000000, 0.0001137100000000 ] - [ -0.0000759200000000, -0.0003703300000000, 0.0001137100000000 ] - [ -0.0001192100000000, 0.0003918200000000, -0.0009721600000000 ] - [ 0.0000275800000000, 0.0000451100000000, -0.0000424200000000 ] - [ -0.0001766500000000, 0.0000158400000000, 0.0006294300000000 ] - [ -0.0000382500000000, -0.0000384100000000, 0.0000333400000000 ] - [ 0.0000164500000000, 0.0000489300000000, -0.0000170300000000 ] - [ 0.0004383400000000, -0.0004374800000000, -0.0000462600000000 ] - [ -0.0000114200000000, -0.0000423000000000, 0.0000199900000000 ] - [ -0.0002683300000000, 0.0002450400000000, 0.0000092700000000 ] - [ 0.0000275800000000, -0.0000451100000000, -0.0000424200000000 ] - [ -0.0001192100000000, -0.0003918200000000, -0.0009721600000000 ] - [ -0.0000382500000000, 0.0000384100000000, 0.0000333400000000 ] - [ -0.0001766500000000, -0.0000158400000000, 0.0006294300000000 ] - [ 0.0004383400000000, 0.0004374800000000, -0.0000462600000000 ] - [ 0.0000164500000000, -0.0000489300000000, -0.0000170300000000 ] - [ -0.0002683300000000, -0.0002450400000000, 0.0000092700000000 ] - [ -0.0000114200000000, 0.0000423000000000, 0.0000199900000000 ] - [ -0.0000646900000000, -0.0003837100000000, -0.0004423900000000 ] - [ -0.0000910100000000, -0.0003003000000000, -0.0004041700000000 ] - [ -0.0001052800000000, -0.0003190300000000, -0.0003599500000000 ] - [ -0.0000889500000000, -0.0004216500000000, -0.0003778200000000 ] - [ 0.0001841800000000, 0.0002644000000000, -0.0008224800000000 ] - [ 0.0000939000000000, 0.0003486800000000, -0.0004763700000000 ] - [ 0.0000826500000000, 0.0004765600000000, -0.0000994000000000 ] - [ 0.0001305100000000, 0.0003864600000000, -0.0003416000000000 ] - [ -0.0105239600000000, 0.0113496300000000, -0.0090921800000000 ] - [ 0.0001074500000000, -0.0003709400000000, 0.0003399800000000 ] - [ -0.0004850500000000, -0.0005937800000000, 0.0021926800000000 ] - [ 0.0001018400000000, -0.0003456000000000, 0.0004992000000000 ] - [ -0.0001203700000000, 0.0001724900000000, 0.0003274600000000 ] - [ -0.0013637300000000, 0.0015818600000000, -0.0008408000000000 ] - [ -0.0001342300000000, 0.0005565200000000, 0.0004881900000000 ] - [ 0.0012997100000000, -0.0008007000000000, 0.0014845900000000 ] - [ -0.0105239600000000, -0.0113496300000000, -0.0090921800000000 ] - [ 0.0001074500000000, 0.0003709400000000, 0.0003399800000000 ] - [ -0.0004850500000000, 0.0005937800000000, 0.0021926800000000 ] - [ 0.0001018400000000, 0.0003456000000000, 0.0004992000000000 ] - [ -0.0013637300000000, -0.0015818600000000, -0.0008408000000000 ] - [ -0.0001203700000000, -0.0001724900000000, 0.0003274600000000 ] - [ 0.0012997100000000, 0.0008007000000000, 0.0014845900000000 ] - [ -0.0001342300000000, -0.0005565200000000, 0.0004881900000000 ] - [ -0.0000910100000000, 0.0003003000000000, -0.0004041700000000 ] - [ -0.0000646900000000, 0.0003837100000000, -0.0004423900000000 ] - [ -0.0000889500000000, 0.0004216500000000, -0.0003778200000000 ] - [ -0.0001052800000000, 0.0003190300000000, -0.0003599500000000 ] - [ 0.0001841800000000, -0.0002644000000000, -0.0008224800000000 ] - [ 0.0000939000000000, -0.0003486800000000, -0.0004763700000000 ] - [ 0.0000826500000000, -0.0004765600000000, -0.0000994000000000 ] - [ 0.0001305100000000, -0.0003864600000000, -0.0003416000000000 ] - [ -0.0000236500000000, 0.0002907500000000, 0.0002707100000000 ] - [ -0.0000236500000000, -0.0002907500000000, 0.0002707100000000 ] - [ 0.0003354500000000, -0.0002637900000000, 0.0009013700000000 ] - [ 0.0003354500000000, 0.0002637900000000, 0.0009013700000000 ] - [ 0.0190556600000000, 0.0000000000000000, -0.0426094000000000 ] - [ -0.0002270200000000, 0.0000000000000000, 0.0005125600000000 ] - [ -0.0006396100000000, 0.0000000000000000, 0.0029052400000000 ] - [ -0.0001667700000000, 0.0000000000000000, 0.0006040400000000 ] - [ -0.0000882600000000, 0.0000000000000000, -0.0004860600000000 ] - [ -0.0002030600000000, 0.0000000000000000, -0.0005684800000000 ] - [ -0.0002056300000000, 0.0000000000000000, -0.0004931300000000 ] - [ -0.0001816900000000, 0.0000000000000000, -0.0005615000000000 ] - [ 0.0001907100000000, 0.0001185700000000, -0.0007727400000000 ] - [ 0.0001907100000000, -0.0001185700000000, -0.0007727400000000 ] - [ 0.0002033900000000, -0.0000824900000000, -0.0004096100000000 ] - [ 0.0002033900000000, 0.0000824900000000, -0.0004096100000000 ]- atom: 65 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0006341600000000, 0.0000813800000000, -0.0005355700000000 ] - [ -0.0003539200000000, -0.0004070100000000, -0.0003891900000000 ] - [ -0.0006499400000000, -0.0000505300000000, 0.0000267100000000 ] - [ -0.0003565000000000, -0.0003900500000000, -0.0003553700000000 ] - [ 0.0012494300000000, -0.0008011100000000, -0.0006184400000000 ] - [ 0.0003499700000000, 0.0001007000000000, -0.0003599100000000 ] - [ 0.0004599100000000, 0.0006358200000000, -0.0004579100000000 ] - [ 0.0003436700000000, 0.0002100200000000, -0.0003474900000000 ] - [ 0.0002081200000000, -0.0004735800000000, 0.0003380100000000 ] - [ -0.0002019400000000, 0.0000799500000000, 0.0000913200000000 ] - [ 0.0001816300000000, -0.0004600300000000, 0.0003847700000000 ] - [ -0.0000799200000000, -0.0001454400000000, 0.0005615900000000 ] - [ 0.0013475100000000, -0.0009944500000000, -0.0002901300000000 ] - [ -0.0002025100000000, 0.0002481400000000, 0.0003261400000000 ] - [ -0.0001140000000000, 0.0007039400000000, 0.0001666900000000 ] - [ -0.0002157500000000, 0.0002710600000000, 0.0003433500000000 ] - [ -0.0002019400000000, -0.0000799500000000, 0.0000913200000000 ] - [ 0.0002081200000000, 0.0004735800000000, 0.0003380100000000 ] - [ -0.0000799200000000, 0.0001454400000000, 0.0005615900000000 ] - [ 0.0001816300000000, 0.0004600300000000, 0.0003847700000000 ] - [ 0.0013475100000000, 0.0009944500000000, -0.0002901300000000 ] - [ -0.0002025100000000, -0.0002481400000000, 0.0003261400000000 ] - [ -0.0001140000000000, -0.0007039400000000, 0.0001666900000000 ] - [ -0.0002157500000000, -0.0002710600000000, 0.0003433500000000 ] - [ -0.0006341600000000, -0.0000813800000000, -0.0005355700000000 ] - [ -0.0003539200000000, 0.0004070100000000, -0.0003891900000000 ] - [ -0.0006499400000000, 0.0000505300000000, 0.0000267100000000 ] - [ -0.0003565000000000, 0.0003900500000000, -0.0003553700000000 ] - [ 0.0003499700000000, -0.0001007000000000, -0.0003599100000000 ] - [ 0.0012494300000000, 0.0008011100000000, -0.0006184400000000 ] - [ 0.0003436700000000, -0.0002100200000000, -0.0003474900000000 ] - [ 0.0004599100000000, -0.0006358200000000, -0.0004579100000000 ] - [ -0.0016862000000000, 0.0000000000000000, 0.0002105000000000 ] - [ -0.0007118000000000, 0.0000000000000000, 0.0002347400000000 ] - [ -0.0010429300000000, 0.0000000000000000, 0.0001030800000000 ] - [ -0.0007036700000000, 0.0000000000000000, 0.0002443100000000 ] - [ 0.0007600000000000, -0.0002113800000000, 0.0001489200000000 ] - [ 0.0007600000000000, 0.0002113800000000, 0.0001489200000000 ] - [ 0.0007624400000000, -0.0003878200000000, 0.0005011700000000 ] - [ 0.0007624400000000, 0.0003878200000000, 0.0005011700000000 ] - [ 0.0003516200000000, 0.0002919500000000, -0.0002156800000000 ] - [ 0.0003516200000000, -0.0002919500000000, -0.0002156800000000 ] - [ 0.0005164300000000, 0.0001467900000000, -0.0001694500000000 ] - [ 0.0005164300000000, -0.0001467900000000, -0.0001694500000000 ] - [ -0.0000421000000000, 0.0000000000000000, -0.0002129000000000 ] - [ -0.0005929700000000, 0.0000000000000000, -0.0002094900000000 ] - [ -0.0004252800000000, 0.0000000000000000, 0.0005007600000000 ] - [ -0.0006021900000000, 0.0000000000000000, -0.0001790200000000 ] - [ -0.0009899400000000, -0.0003917500000000, -0.0005221900000000 ] - [ -0.0009899400000000, 0.0003917500000000, -0.0005221900000000 ] - [ -0.0007796600000000, -0.0001308200000000, -0.0005076900000000 ] - [ -0.0007796600000000, 0.0001308200000000, -0.0005076900000000 ] - [ -0.0005435600000000, 0.0002436600000000, 0.0003425300000000 ] - [ -0.0005435600000000, -0.0002436600000000, 0.0003425300000000 ] - [ -0.0006066300000000, 0.0002201100000000, 0.0007058100000000 ] - [ -0.0006066300000000, -0.0002201100000000, 0.0007058100000000 ] - [ -0.0009802800000000, 0.0000000000000000, 0.0009521500000000 ] - [ 0.0006041700000000, 0.0000000000000000, 0.0004999500000000 ] - [ 0.0003177700000000, 0.0000000000000000, 0.0004578400000000 ] - [ 0.0006260100000000, 0.0000000000000000, 0.0004989500000000 ] - [ 0.0013709700000000, 0.0000000000000000, -0.0000022800000000 ] - [ 0.0007294300000000, 0.0000000000000000, -0.0005084100000000 ] - [ 0.0005926400000000, 0.0000000000000000, 0.0002244500000000 ] - [ 0.0007206300000000, 0.0000000000000000, -0.0004995400000000 ] - [ -0.0141760900000000, 0.0000000000000000, 0.0019746700000000 ] - [ -0.0000210400000000, 0.0000000000000000, -0.0002629600000000 ] - [ -0.0004302400000000, 0.0000000000000000, -0.0002598000000000 ] - [ -0.0000072600000000, 0.0000000000000000, -0.0002710400000000 ] - [ 0.0001522200000000, -0.0000548300000000, -0.0002578300000000 ] - [ 0.0001522200000000, 0.0000548300000000, -0.0002578300000000 ] - [ 0.0001524600000000, -0.0000286700000000, -0.0002745300000000 ] - [ 0.0001524600000000, 0.0000286700000000, -0.0002745300000000 ] - [ -0.0005280200000000, 0.0002024900000000, 0.0003369300000000 ] - [ -0.0005280200000000, -0.0002024900000000, 0.0003369300000000 ] - [ -0.0003026000000000, 0.0000350700000000, 0.0002517700000000 ] - [ -0.0003026000000000, -0.0000350700000000, 0.0002517700000000 ] - [ 0.0007195400000000, 0.0000000000000000, 0.0002166300000000 ] - [ 0.0001767500000000, 0.0000000000000000, 0.0002734900000000 ] - [ 0.0005656300000000, 0.0000000000000000, 0.0002428400000000 ] - [ 0.0001778100000000, 0.0000000000000000, 0.0002752900000000 ] - [ 0.0005682600000000, -0.0000979700000000, -0.0000151000000000 ] - [ 0.0001545200000000, -0.0000069900000000, -0.0000024000000000 ] - [ 0.0003335700000000, -0.0000219300000000, -0.0000279500000000 ] - [ 0.0001245400000000, -0.0000010600000000, -0.0000078800000000 ] - [ -0.0008176500000000, -0.0000908000000000, -0.0003196500000000 ] - [ -0.0001531600000000, 0.0000123600000000, -0.0000020300000000 ] - [ -0.0008928500000000, -0.0003256900000000, 0.0002995500000000 ] - [ -0.0001451900000000, -0.0000040100000000, -0.0000135400000000 ] - [ 0.0005682600000000, 0.0000979700000000, -0.0000151000000000 ] - [ 0.0001545200000000, 0.0000069900000000, -0.0000024000000000 ] - [ 0.0003335700000000, 0.0000219300000000, -0.0000279500000000 ] - [ 0.0001245400000000, 0.0000010600000000, -0.0000078800000000 ] - [ -0.0008176500000000, 0.0000908000000000, -0.0003196500000000 ] - [ -0.0001531600000000, -0.0000123600000000, -0.0000020300000000 ] - [ -0.0008928500000000, 0.0003256900000000, 0.0002995500000000 ] - [ -0.0001451900000000, 0.0000040100000000, -0.0000135400000000 ] - [ 0.0015632800000000, -0.0017740100000000, -0.0022188800000000 ] - [ -0.0000660200000000, -0.0002952600000000, -0.0004574700000000 ] - [ 0.0001774200000000, -0.0008015200000000, 0.0000005600000000 ] - [ -0.0000930700000000, -0.0003129900000000, -0.0004160700000000 ] - [ 0.0004659400000000, -0.0002666600000000, -0.0000623900000000 ] - [ 0.0001407400000000, 0.0005337300000000, -0.0003557600000000 ] - [ 0.0000777900000000, 0.0001259500000000, -0.0005448900000000 ] - [ 0.0001797800000000, 0.0004981400000000, -0.0004382600000000 ] - [ 0.0000880300000000, -0.0001431900000000, 0.0004045700000000 ] - [ 0.0007878000000000, -0.0011884800000000, -0.0002450600000000 ] - [ 0.0001114500000000, -0.0002449600000000, 0.0004437700000000 ] - [ 0.0001214400000000, -0.0006310000000000, 0.0005121600000000 ] - [ 0.0012163500000000, -0.0000825600000000, 0.0008432100000000 ] - [ -0.0001229500000000, 0.0004217100000000, 0.0004047300000000 ] - [ 0.0001054900000000, 0.0001612900000000, 0.0002699300000000 ] - [ -0.0001199000000000, 0.0004232400000000, 0.0003860800000000 ] - [ 0.0007878000000000, 0.0011884800000000, -0.0002450600000000 ] - [ 0.0000880300000000, 0.0001431900000000, 0.0004045700000000 ] - [ 0.0001214400000000, 0.0006310000000000, 0.0005121600000000 ] - [ 0.0001114500000000, 0.0002449600000000, 0.0004437700000000 ] - [ 0.0012163500000000, 0.0000825600000000, 0.0008432100000000 ] - [ -0.0001229500000000, -0.0004217100000000, 0.0004047300000000 ] - [ 0.0001054900000000, -0.0001612900000000, 0.0002699300000000 ] - [ -0.0001199000000000, -0.0004232400000000, 0.0003860800000000 ] - [ 0.0015632800000000, 0.0017740100000000, -0.0022188800000000 ] - [ -0.0000660200000000, 0.0002952600000000, -0.0004574700000000 ] - [ 0.0001774200000000, 0.0008015200000000, 0.0000005600000000 ] - [ -0.0000930700000000, 0.0003129900000000, -0.0004160700000000 ] - [ 0.0001407400000000, -0.0005337300000000, -0.0003557600000000 ] - [ 0.0004659400000000, 0.0002666600000000, -0.0000623900000000 ] - [ 0.0001797800000000, -0.0004981400000000, -0.0004382600000000 ] - [ 0.0000777900000000, -0.0001259500000000, -0.0005448900000000 ] - [ 0.0033343500000000, 0.0000000000000000, -0.0014669100000000 ] - [ 0.0002154900000000, 0.0000000000000000, 0.0005496700000000 ] - [ 0.0002424800000000, 0.0000000000000000, 0.0017421200000000 ] - [ 0.0002068500000000, 0.0000000000000000, 0.0005543000000000 ] - [ -0.0002140900000000, 0.0003013400000000, 0.0006398900000000 ] - [ -0.0002140900000000, -0.0003013400000000, 0.0006398900000000 ] - [ -0.0001249300000000, 0.0001481200000000, 0.0005025300000000 ] - [ -0.0001249300000000, -0.0001481200000000, 0.0005025300000000 ] - [ 0.0001348100000000, -0.0006623600000000, -0.0008145400000000 ] - [ 0.0001348100000000, 0.0006623600000000, -0.0008145400000000 ] - [ -0.0001581800000000, -0.0001475400000000, -0.0005143400000000 ] - [ -0.0001581800000000, 0.0001475400000000, -0.0005143400000000 ] - [ 0.0023493600000000, 0.0000000000000000, 0.0010175800000000 ] - [ 0.0001777200000000, 0.0000000000000000, -0.0005647200000000 ] - [ 0.0006680500000000, 0.0000000000000000, -0.0007109700000000 ] - [ 0.0001872400000000, 0.0000000000000000, -0.0005755900000000 ]- atom: 65 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0000750800000000, -0.0007555800000000, -0.0001739000000000 ] - [ -0.0002033300000000, -0.0002659800000000, -0.0003224600000000 ] - [ 0.0000902400000000, -0.0006224400000000, -0.0007397300000000 ] - [ -0.0002007600000000, -0.0002827300000000, -0.0003556200000000 ] - [ -0.0007034100000000, 0.0015122900000000, -0.0000825400000000 ] - [ 0.0002067900000000, 0.0005711400000000, -0.0003510600000000 ] - [ 0.0000972600000000, 0.0000377500000000, -0.0002535600000000 ] - [ 0.0002128900000000, 0.0004627600000000, -0.0003629900000000 ] - [ 0.0003483400000000, -0.0001999800000000, 0.0003732600000000 ] - [ 0.0007576200000000, -0.0007496900000000, 0.0006180300000000 ] - [ 0.0003752300000000, -0.0002132300000000, 0.0003263100000000 ] - [ 0.0006361000000000, -0.0005264700000000, 0.0001498100000000 ] - [ -0.0018315600000000, 0.0015978300000000, 0.0009653500000000 ] - [ -0.0003541300000000, 0.0004243400000000, 0.0003847800000000 ] - [ -0.0004427000000000, -0.0000292300000000, 0.0005436500000000 ] - [ -0.0003407200000000, 0.0004013900000000, 0.0003674900000000 ] - [ 0.0007576200000000, 0.0007496900000000, 0.0006180300000000 ] - [ 0.0003483400000000, 0.0001999800000000, 0.0003732600000000 ] - [ 0.0006361000000000, 0.0005264700000000, 0.0001498100000000 ] - [ 0.0003752300000000, 0.0002132300000000, 0.0003263100000000 ] - [ -0.0018315600000000, -0.0015978300000000, 0.0009653500000000 ] - [ -0.0003541300000000, -0.0004243400000000, 0.0003847800000000 ] - [ -0.0004427000000000, 0.0000292300000000, 0.0005436500000000 ] - [ -0.0003407200000000, -0.0004013900000000, 0.0003674900000000 ] - [ 0.0000750800000000, 0.0007555800000000, -0.0001739000000000 ] - [ -0.0002033300000000, 0.0002659800000000, -0.0003224600000000 ] - [ 0.0000902400000000, 0.0006224400000000, -0.0007397300000000 ] - [ -0.0002007600000000, 0.0002827300000000, -0.0003556200000000 ] - [ 0.0002067900000000, -0.0005711400000000, -0.0003510600000000 ] - [ -0.0007034100000000, -0.0015122900000000, -0.0000825400000000 ] - [ 0.0002128900000000, -0.0004627600000000, -0.0003629900000000 ] - [ 0.0000972600000000, -0.0000377500000000, -0.0002535600000000 ] - [ 0.0003853300000000, 0.0000000000000000, 0.0002312800000000 ] - [ -0.0005887100000000, 0.0000000000000000, 0.0002061200000000 ] - [ -0.0002577300000000, 0.0000000000000000, 0.0003380800000000 ] - [ -0.0005969000000000, 0.0000000000000000, 0.0001965200000000 ] - [ 0.0005409800000000, 0.0002102200000000, 0.0002913900000000 ] - [ 0.0005409800000000, -0.0002102200000000, 0.0002913900000000 ] - [ 0.0005379400000000, 0.0003871000000000, -0.0000605600000000 ] - [ 0.0005379400000000, -0.0003871000000000, -0.0000605600000000 ] - [ 0.0009450200000000, -0.0002910600000000, -0.0002262400000000 ] - [ 0.0009450200000000, 0.0002910600000000, -0.0002262400000000 ] - [ 0.0007831000000000, -0.0001471500000000, -0.0002712700000000 ] - [ 0.0007831000000000, 0.0001471500000000, -0.0002712700000000 ] - [ -0.0012762100000000, 0.0000000000000000, -0.0002555500000000 ] - [ -0.0007064700000000, 0.0000000000000000, -0.0002306900000000 ] - [ -0.0008889400000000, 0.0000000000000000, -0.0009331400000000 ] - [ -0.0006979400000000, 0.0000000000000000, -0.0002612500000000 ] - [ -0.0003587900000000, 0.0003931300000000, -0.0004829000000000 ] - [ -0.0003587900000000, -0.0003931300000000, -0.0004829000000000 ] - [ -0.0005705400000000, 0.0001299700000000, -0.0004984700000000 ] - [ -0.0005705400000000, -0.0001299700000000, -0.0004984700000000 ] - [ -0.0008065000000000, -0.0002437400000000, 0.0006629400000000 ] - [ -0.0008065000000000, 0.0002437400000000, 0.0006629400000000 ] - [ -0.0007439200000000, -0.0002193100000000, 0.0003020000000000 ] - [ -0.0007439200000000, 0.0002193100000000, 0.0003020000000000 ] - [ 0.0023422800000000, 0.0000000000000000, 0.0000488100000000 ] - [ 0.0007456100000000, 0.0000000000000000, 0.0005057200000000 ] - [ 0.0010287900000000, 0.0000000000000000, 0.0005462700000000 ] - [ 0.0007239300000000, 0.0000000000000000, 0.0005067400000000 ] - [ 0.0000248400000000, 0.0000000000000000, -0.0009541500000000 ] - [ 0.0006210700000000, 0.0000000000000000, -0.0004974100000000 ] - [ 0.0007569900000000, 0.0000000000000000, -0.0012267500000000 ] - [ 0.0006298200000000, 0.0000000000000000, -0.0005062800000000 ] - [ 0.0142006900000000, 0.0000000000000000, -0.0024855300000000 ] - [ 0.0001893900000000, 0.0000000000000000, -0.0002792800000000 ] - [ 0.0005970700000000, 0.0000000000000000, -0.0002824100000000 ] - [ 0.0001756700000000, 0.0000000000000000, -0.0002712100000000 ] - [ -0.0003205800000000, 0.0000552400000000, -0.0002841800000000 ] - [ -0.0003205800000000, -0.0000552400000000, -0.0002841800000000 ] - [ -0.0003203500000000, 0.0000291400000000, -0.0002678800000000 ] - [ -0.0003203500000000, -0.0000291400000000, -0.0002678800000000 ] - [ 0.0003578700000000, -0.0002023800000000, 0.0002054900000000 ] - [ 0.0003578700000000, 0.0002023800000000, 0.0002054900000000 ] - [ 0.0001331700000000, -0.0000349200000000, 0.0002904900000000 ] - [ 0.0001331700000000, 0.0000349200000000, 0.0002904900000000 ] - [ -0.0005509100000000, 0.0000000000000000, 0.0003275600000000 ] - [ -0.0000078200000000, 0.0000000000000000, 0.0002687600000000 ] - [ -0.0003960900000000, 0.0000000000000000, 0.0002981500000000 ] - [ -0.0000089100000000, 0.0000000000000000, 0.0002670800000000 ] - [ -0.0005681300000000, 0.0001003300000000, 0.0000146600000000 ] - [ -0.0001541800000000, 0.0000071600000000, 0.0000023200000000 ] - [ -0.0003328600000000, 0.0000218100000000, 0.0000280000000000 ] - [ -0.0001242100000000, 0.0000009300000000, 0.0000079000000000 ] - [ 0.0008143800000000, 0.0000942100000000, 0.0003236600000000 ] - [ 0.0001528000000000, -0.0000123000000000, 0.0000020500000000 ] - [ 0.0008878700000000, 0.0003299400000000, -0.0003052800000000 ] - [ 0.0001446500000000, 0.0000040300000000, 0.0000134600000000 ] - [ -0.0005681300000000, -0.0001003300000000, 0.0000146600000000 ] - [ -0.0001541800000000, -0.0000071600000000, 0.0000023200000000 ] - [ -0.0003328600000000, -0.0000218100000000, 0.0000280000000000 ] - [ -0.0001242100000000, -0.0000009300000000, 0.0000079000000000 ] - [ 0.0008143800000000, -0.0000942100000000, 0.0003236600000000 ] - [ 0.0001528000000000, 0.0000123000000000, 0.0000020500000000 ] - [ 0.0008878700000000, -0.0003299400000000, -0.0003052800000000 ] - [ 0.0001446500000000, -0.0000040300000000, 0.0000134600000000 ] - [ -0.0017964800000000, 0.0010684900000000, 0.0014210600000000 ] - [ -0.0001519900000000, -0.0004324500000000, -0.0003651300000000 ] - [ -0.0003925500000000, 0.0000695500000000, -0.0008230400000000 ] - [ -0.0001251800000000, -0.0004149600000000, -0.0004061000000000 ] - [ -0.0002457900000000, 0.0009968200000000, -0.0007573100000000 ] - [ 0.0000777000000000, 0.0001945800000000, -0.0004658700000000 ] - [ 0.0001416300000000, 0.0006025700000000, -0.0002772200000000 ] - [ 0.0000391800000000, 0.0002301700000000, -0.0003843800000000 ] - [ 0.0001303700000000, -0.0005846900000000, 0.0004180200000000 ] - [ -0.0005687600000000, 0.0004595400000000, 0.0010704500000000 ] - [ 0.0001068700000000, -0.0004823500000000, 0.0003785000000000 ] - [ 0.0000964800000000, -0.0000983200000000, 0.0003108900000000 ] - [ -0.0014263900000000, 0.0008050200000000, -0.0000173500000000 ] - [ -0.0000954100000000, 0.0003064200000000, 0.0004173300000000 ] - [ -0.0003226000000000, 0.0005654900000000, 0.0005516100000000 ] - [ -0.0000985300000000, 0.0003048700000000, 0.0004361700000000 ] - [ -0.0005687600000000, -0.0004595400000000, 0.0010704500000000 ] - [ 0.0001303700000000, 0.0005846900000000, 0.0004180200000000 ] - [ 0.0000964800000000, 0.0000983200000000, 0.0003108900000000 ] - [ 0.0001068700000000, 0.0004823500000000, 0.0003785000000000 ] - [ -0.0014263900000000, -0.0008050200000000, -0.0000173500000000 ] - [ -0.0000954100000000, -0.0003064200000000, 0.0004173300000000 ] - [ -0.0003226000000000, -0.0005654900000000, 0.0005516100000000 ] - [ -0.0000985300000000, -0.0003048700000000, 0.0004361700000000 ] - [ -0.0017964800000000, -0.0010684900000000, 0.0014210600000000 ] - [ -0.0001519900000000, 0.0004324500000000, -0.0003651300000000 ] - [ -0.0003925500000000, -0.0000695500000000, -0.0008230400000000 ] - [ -0.0001251800000000, 0.0004149600000000, -0.0004061000000000 ] - [ 0.0000777000000000, -0.0001945800000000, -0.0004658700000000 ] - [ -0.0002457900000000, -0.0009968200000000, -0.0007573100000000 ] - [ 0.0000391800000000, -0.0002301700000000, -0.0003843800000000 ] - [ 0.0001416300000000, -0.0006025700000000, -0.0002772200000000 ] - [ -0.0029010700000000, 0.0000000000000000, 0.0025590500000000 ] - [ 0.0001702300000000, 0.0000000000000000, 0.0005782400000000 ] - [ 0.0001461100000000, 0.0000000000000000, -0.0006128500000000 ] - [ 0.0001788100000000, 0.0000000000000000, 0.0005735100000000 ] - [ -0.0001697300000000, -0.0002995800000000, 0.0004869100000000 ] - [ -0.0001697300000000, 0.0002995800000000, 0.0004869100000000 ] - [ -0.0002589700000000, -0.0001473500000000, 0.0006255300000000 ] - [ -0.0002589700000000, 0.0001473500000000, 0.0006255300000000 ] - [ -0.0005176200000000, 0.0006573300000000, -0.0003164000000000 ] - [ -0.0005176200000000, -0.0006573300000000, -0.0003164000000000 ] - [ -0.0002269800000000, 0.0001474300000000, -0.0006135800000000 ] - [ -0.0002269800000000, -0.0001474300000000, -0.0006135800000000 ] - [ -0.0019932200000000, 0.0000000000000000, -0.0021736200000000 ] - [ 0.0002059400000000, 0.0000000000000000, -0.0005630100000000 ] - [ -0.0002799900000000, 0.0000000000000000, -0.0004154900000000 ] - [ 0.0001964900000000, 0.0000000000000000, -0.0005522100000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0001853600000000, 0.0000863000000000, -0.0000960600000000 ] - [ -0.0003046500000000, -0.0006480800000000, -0.0004450500000000 ] - [ -0.0001259000000000, 0.0000604100000000, -0.0006655700000000 ] - [ -0.0003109900000000, -0.0005947800000000, -0.0003469600000000 ] - [ -0.0005411000000000, 0.0043071100000000, 0.0001888100000000 ] - [ 0.0002425600000000, -0.0001426800000000, -0.0002930700000000 ] - [ 0.0003666400000000, 0.0005885900000000, -0.0003710900000000 ] - [ 0.0002667200000000, 0.0000897100000000, -0.0003306500000000 ] - [ 0.0002612700000000, -0.0005372900000000, 0.0003497200000000 ] - [ 0.0003717800000000, -0.0001585400000000, 0.0005085000000000 ] - [ 0.0002431900000000, -0.0005321400000000, 0.0004218000000000 ] - [ 0.0004200500000000, -0.0002339600000000, 0.0000780200000000 ] - [ -0.0009962500000000, 0.0025691000000000, 0.0009219500000000 ] - [ -0.0003274400000000, 0.0000418600000000, 0.0003266300000000 ] - [ -0.0001405100000000, 0.0006156900000000, 0.0004538000000000 ] - [ -0.0003007800000000, 0.0001270000000000, 0.0003153900000000 ] - [ 0.0001859500000000, 0.0005151600000000, 0.0002026100000000 ] - [ 0.0002951700000000, 0.0001357100000000, 0.0003616000000000 ] - [ 0.0001367100000000, 0.0004392200000000, 0.0006334200000000 ] - [ 0.0003138400000000, 0.0001405700000000, 0.0002893400000000 ] - [ 0.0005051400000000, 0.0019507600000000, -0.0002380500000000 ] - [ -0.0002298000000000, -0.0006306500000000, 0.0003844500000000 ] - [ -0.0004178500000000, -0.0000557500000000, 0.0002573100000000 ] - [ -0.0002561100000000, -0.0005456200000000, 0.0003954700000000 ] - [ -0.0003716100000000, 0.0007569800000000, -0.0006134700000000 ] - [ -0.0002520600000000, 0.0000244900000000, -0.0002663000000000 ] - [ -0.0004309100000000, 0.0007316000000000, -0.0000476100000000 ] - [ -0.0002460100000000, 0.0000779000000000, -0.0003641800000000 ] - [ 0.0003143500000000, -0.0008151800000000, -0.0004180700000000 ] - [ 0.0010075100000000, 0.0034469800000000, -0.0008603300000000 ] - [ 0.0002900600000000, -0.0005833500000000, -0.0003798200000000 ] - [ 0.0001910600000000, -0.0000853100000000, -0.0003400300000000 ] - [ -0.0006521600000000, 0.0010165500000000, 0.0002195800000000 ] - [ -0.0006501700000000, -0.0002391800000000, 0.0002203700000000 ] - [ -0.0006498800000000, 0.0002666300000000, 0.0002209100000000 ] - [ -0.0006501900000000, -0.0001908500000000, 0.0002203900000000 ] - [ 0.0004339400000000, -0.0001679800000000, 0.0000335500000000 ] - [ 0.0008647700000000, -0.0001671100000000, 0.0004062400000000 ] - [ 0.0005377300000000, -0.0002962000000000, 0.0004216100000000 ] - [ 0.0007613400000000, -0.0002965000000000, 0.0000183700000000 ] - [ 0.0011898000000000, -0.0005360100000000, -0.0001019500000000 ] - [ 0.0001073800000000, -0.0005355700000000, -0.0003409200000000 ] - [ 0.0007037200000000, -0.0000324000000000, -0.0002284000000000 ] - [ 0.0005964700000000, -0.0000324500000000, -0.0002122200000000 ] - [ -0.0006498700000000, 0.0012055300000000, -0.0002179300000000 ] - [ -0.0006499600000000, -0.0002697000000000, -0.0002203300000000 ] - [ -0.0006520200000000, 0.0011600300000000, -0.0002211800000000 ] - [ -0.0006500600000000, -0.0002832700000000, -0.0002202300000000 ] - [ -0.0008129400000000, -0.0003110500000000, -0.0005321500000000 ] - [ -0.0005354200000000, -0.0003130000000000, -0.0004732400000000 ] - [ -0.0006935100000000, -0.0000402500000000, -0.0005011300000000 ] - [ -0.0006562500000000, -0.0000403500000000, -0.0005049800000000 ] - [ -0.0005616800000000, -0.0003223900000000, 0.0008738500000000 ] - [ -0.0007868800000000, -0.0003203300000000, 0.0001336500000000 ] - [ -0.0005312800000000, -0.0003031000000000, 0.0000235100000000 ] - [ -0.0008183700000000, -0.0003029500000000, 0.0009832500000000 ] - [ 0.0006738600000000, 0.0010481700000000, 0.0005042400000000 ] - [ 0.0006748300000000, -0.0002969600000000, 0.0005028700000000 ] - [ 0.0006739600000000, 0.0002793300000000, 0.0005023000000000 ] - [ 0.0006749100000000, -0.0002193800000000, 0.0005029100000000 ] - [ 0.0006740300000000, 0.0008469500000000, -0.0005043700000000 ] - [ 0.0006749600000000, -0.0002008900000000, -0.0005029600000000 ] - [ 0.0006752600000000, 0.0006630000000000, -0.0005023800000000 ] - [ 0.0006749300000000, -0.0002069800000000, -0.0005029100000000 ] - [ 0.0001195200000000, -0.0166958800000000, -0.0002965400000000 ] - [ 0.0000842800000000, 0.0001836700000000, -0.0002710600000000 ] - [ 0.0000840500000000, -0.0001702000000000, -0.0002709100000000 ] - [ 0.0000843000000000, 0.0001297700000000, -0.0002710800000000 ] - [ -0.0001134000000000, 0.0000325300000000, -0.0003357100000000 ] - [ -0.0000555500000000, 0.0000325000000000, -0.0002062400000000 ] - [ -0.0001393500000000, 0.0000325100000000, -0.0002093100000000 ] - [ -0.0000292700000000, 0.0000325100000000, -0.0003329900000000 ] - [ 0.0001189900000000, 0.0006616600000000, 0.0002144100000000 ] - [ -0.0002858600000000, 0.0006546900000000, 0.0003272300000000 ] - [ -0.0000492900000000, 0.0000362600000000, 0.0002862300000000 ] - [ -0.0001192800000000, 0.0000361600000000, 0.0002561200000000 ] - [ 0.0000839700000000, -0.0001843400000000, 0.0002711100000000 ] - [ 0.0000842800000000, 0.0001243100000000, 0.0002710800000000 ] - [ 0.0000842500000000, -0.0002040100000000, 0.0002708900000000 ] - [ 0.0000842600000000, 0.0001306300000000, 0.0002711000000000 ] - [ -0.0000410400000000, -0.0001603400000000, 0.0000112700000000 ] - [ 0.0000278200000000, 0.0001707200000000, -0.0000071000000000 ] - [ -0.0000044200000000, -0.0000886000000000, -0.0000014700000000 ] - [ 0.0000046500000000, 0.0000898900000000, 0.0000009300000000 ] - [ -0.0001010800000000, 0.0004427000000000, 0.0013194400000000 ] - [ 0.0000251000000000, 0.0001565300000000, -0.0000235200000000 ] - [ -0.0004079900000000, 0.0006738900000000, -0.0017154900000000 ] - [ 0.0000439500000000, 0.0001490100000000, 0.0000295500000000 ] - [ 0.0000407100000000, -0.0001604500000000, -0.0000112200000000 ] - [ -0.0000279100000000, 0.0001705100000000, 0.0000070700000000 ] - [ 0.0000042900000000, -0.0000883200000000, 0.0000015400000000 ] - [ -0.0000046900000000, 0.0000898700000000, -0.0000008900000000 ] - [ 0.0001023400000000, 0.0004416500000000, -0.0013274300000000 ] - [ -0.0000249100000000, 0.0001560600000000, 0.0000233900000000 ] - [ 0.0004108100000000, 0.0006739600000000, 0.0017276900000000 ] - [ -0.0000440700000000, 0.0001489000000000, -0.0000295400000000 ] - [ -0.0017881200000000, -0.0014500600000000, 0.0010262000000000 ] - [ -0.0000111700000000, -0.0000397900000000, -0.0005111400000000 ] - [ 0.0000247700000000, -0.0007574300000000, -0.0004049900000000 ] - [ -0.0000828700000000, -0.0001161600000000, -0.0004054600000000 ] - [ -0.0008456900000000, 0.0008216400000000, -0.0014725300000000 ] - [ 0.0001577100000000, 0.0007133700000000, -0.0002953000000000 ] - [ 0.0000224600000000, 0.0002409500000000, -0.0002637200000000 ] - [ 0.0002746000000000, 0.0005898800000000, -0.0004974300000000 ] - [ 0.0001086500000000, -0.0001170400000000, 0.0004058600000000 ] - [ -0.0003400400000000, 0.0002973500000000, 0.0009611200000000 ] - [ 0.0001453400000000, -0.0001995200000000, 0.0004977800000000 ] - [ 0.0001011500000000, -0.0004645000000000, 0.0003075300000000 ] - [ -0.0008465100000000, -0.0004047500000000, -0.0003852100000000 ] - [ -0.0001175400000000, 0.0005752000000000, 0.0004151500000000 ] - [ -0.0000414000000000, 0.0000531900000000, 0.0004571700000000 ] - [ -0.0001308300000000, 0.0005642800000000, 0.0003882300000000 ] - [ 0.0005575400000000, 0.0010250000000000, -0.0001355400000000 ] - [ 0.0001100600000000, 0.0006113000000000, 0.0004166700000000 ] - [ 0.0001175100000000, 0.0002626000000000, 0.0005148900000000 ] - [ 0.0000734500000000, 0.0005279700000000, 0.0003247300000000 ] - [ 0.0006277800000000, -0.0011356400000000, 0.0012111900000000 ] - [ -0.0001006800000000, -0.0001526000000000, 0.0004069900000000 ] - [ -0.0001766300000000, -0.0006752300000000, 0.0003648600000000 ] - [ -0.0000875000000000, -0.0001634000000000, 0.0004340300000000 ] - [ 0.0015636200000000, -0.0007121400000000, -0.0018416400000000 ] - [ -0.0002070800000000, 0.0006880000000000, -0.0003111200000000 ] - [ -0.0002411200000000, -0.0000261700000000, -0.0004161900000000 ] - [ -0.0001355100000000, 0.0006119100000000, -0.0004167200000000 ] - [ 0.0000602100000000, -0.0000140300000000, -0.0005257800000000 ] - [ 0.0010579100000000, 0.0000884500000000, 0.0006466000000000 ] - [ -0.0000562700000000, -0.0001380900000000, -0.0003247800000000 ] - [ 0.0001960700000000, -0.0004869600000000, -0.0005580200000000 ] - [ 0.0001872000000000, -0.0022959100000000, 0.0005661200000000 ] - [ 0.0001929000000000, 0.0002619900000000, 0.0005639700000000 ] - [ 0.0001932700000000, -0.0001379300000000, 0.0005616400000000 ] - [ 0.0001928200000000, 0.0001984400000000, 0.0005639700000000 ] - [ -0.0000849500000000, 0.0001041100000000, 0.0007042000000000 ] - [ -0.0002979200000000, 0.0001043500000000, 0.0004229800000000 ] - [ -0.0000660000000000, 0.0000646200000000, 0.0005055900000000 ] - [ -0.0003177000000000, 0.0000647000000000, 0.0006224700000000 ] - [ -0.0005560400000000, 0.0011656400000000, -0.0001382000000000 ] - [ 0.0001734500000000, 0.0011686000000000, -0.0009938600000000 ] - [ -0.0001992300000000, -0.0000181800000000, -0.0008136000000000 ] - [ -0.0001864400000000, -0.0000177100000000, -0.0003156700000000 ] - [ 0.0001963300000000, -0.0009025100000000, -0.0005629400000000 ] - [ 0.0001918700000000, 0.0002908500000000, -0.0005639000000000 ] - [ 0.0001933900000000, -0.0003126300000000, -0.0005637300000000 ] - [ 0.0001918200000000, 0.0002420900000000, -0.0005639400000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0007286600000000, 0.0001096200000000, -0.0001143600000000 ] - [ -0.0002815500000000, -0.0003585600000000, -0.0003439900000000 ] - [ 0.0001564800000000, -0.0007290500000000, -0.0005378200000000 ] - [ -0.0002716200000000, -0.0003087300000000, -0.0003656200000000 ] - [ 0.0001034500000000, 0.0008319300000000, 0.0004264500000000 ] - [ 0.0002769200000000, 0.0003739600000000, -0.0003148500000000 ] - [ 0.0001945900000000, 0.0006285000000000, -0.0008753500000000 ] - [ 0.0002683700000000, 0.0003200600000000, -0.0003847000000000 ] - [ 0.0002575900000000, -0.0003802500000000, 0.0003868000000000 ] - [ 0.0001966900000000, -0.0000911000000000, 0.0004989500000000 ] - [ 0.0003042200000000, -0.0002942200000000, 0.0003239100000000 ] - [ 0.0003142500000000, -0.0004085400000000, 0.0002364600000000 ] - [ -0.0006133300000000, 0.0008523100000000, 0.0012345800000000 ] - [ -0.0002809700000000, 0.0003625300000000, 0.0003893600000000 ] - [ -0.0003795000000000, 0.0004385500000000, -0.0000939000000000 ] - [ -0.0002812000000000, 0.0003207700000000, 0.0003212400000000 ] - [ 0.0001966900000000, 0.0000911000000000, 0.0004989500000000 ] - [ 0.0002575900000000, 0.0003802500000000, 0.0003868000000000 ] - [ 0.0003142500000000, 0.0004085400000000, 0.0002364600000000 ] - [ 0.0003042200000000, 0.0002942200000000, 0.0003239100000000 ] - [ -0.0006133300000000, -0.0008523100000000, 0.0012345800000000 ] - [ -0.0002809700000000, -0.0003625300000000, 0.0003893600000000 ] - [ -0.0003795000000000, -0.0004385500000000, -0.0000939000000000 ] - [ -0.0002812000000000, -0.0003207700000000, 0.0003212400000000 ] - [ -0.0007286600000000, -0.0001096200000000, -0.0001143600000000 ] - [ -0.0002815500000000, 0.0003585600000000, -0.0003439900000000 ] - [ 0.0001564800000000, 0.0007290500000000, -0.0005378200000000 ] - [ -0.0002716200000000, 0.0003087300000000, -0.0003656200000000 ] - [ 0.0002769200000000, -0.0003739600000000, -0.0003148500000000 ] - [ 0.0001034500000000, -0.0008319300000000, 0.0004264500000000 ] - [ 0.0002683700000000, -0.0003200600000000, -0.0003847000000000 ] - [ 0.0001945900000000, -0.0006285000000000, -0.0008753500000000 ] - [ -0.0005582600000000, 0.0000000000000000, 0.0007791500000000 ] - [ -0.0006430500000000, 0.0000000000000000, 0.0002453200000000 ] - [ -0.0006757100000000, 0.0000000000000000, -0.0002656200000000 ] - [ -0.0006504700000000, 0.0000000000000000, 0.0001962000000000 ] - [ 0.0005304600000000, -0.0001416200000000, 0.0002297500000000 ] - [ 0.0005304600000000, 0.0001416200000000, 0.0002297500000000 ] - [ 0.0007590800000000, 0.0001455100000000, 0.0001868700000000 ] - [ 0.0007590800000000, -0.0001455100000000, 0.0001868700000000 ] - [ 0.0007460800000000, -0.0000583300000000, -0.0000983400000000 ] - [ 0.0007460800000000, 0.0000583300000000, -0.0000983400000000 ] - [ 0.0006192300000000, 0.0000039600000000, -0.0003438100000000 ] - [ 0.0006192300000000, -0.0000039600000000, -0.0003438100000000 ] - [ -0.0009955600000000, 0.0000000000000000, 0.0010050300000000 ] - [ -0.0006525700000000, 0.0000000000000000, -0.0002223400000000 ] - [ 0.0008084300000000, 0.0000000000000000, -0.0006336500000000 ] - [ -0.0006514900000000, 0.0000000000000000, -0.0002194200000000 ] - [ -0.0005840300000000, 0.0001108500000000, -0.0004060100000000 ] - [ -0.0005840300000000, -0.0001108500000000, -0.0004060100000000 ] - [ -0.0006947700000000, -0.0000317000000000, -0.0005876300000000 ] - [ -0.0006947700000000, 0.0000317000000000, -0.0005876300000000 ] - [ -0.0007504800000000, 0.0000843600000000, 0.0006591400000000 ] - [ -0.0007504800000000, -0.0000843600000000, 0.0006591400000000 ] - [ -0.0006048200000000, -0.0000972300000000, 0.0004202800000000 ] - [ -0.0006048200000000, 0.0000972300000000, 0.0004202800000000 ] - [ 0.0009058500000000, 0.0000000000000000, 0.0013289300000000 ] - [ 0.0006839300000000, 0.0000000000000000, 0.0005215900000000 ] - [ 0.0004537400000000, 0.0000000000000000, -0.0003484600000000 ] - [ 0.0006709500000000, 0.0000000000000000, 0.0004846500000000 ] - [ 0.0005979400000000, 0.0000000000000000, 0.0007370700000000 ] - [ 0.0006758700000000, 0.0000000000000000, -0.0004912900000000 ] - [ 0.0013558400000000, 0.0000000000000000, -0.0010823200000000 ] - [ 0.0006726800000000, 0.0000000000000000, -0.0005156000000000 ] - [ 0.0023329000000000, 0.0000000000000000, -0.0106505300000000 ] - [ 0.0000925100000000, 0.0000000000000000, -0.0002805600000000 ] - [ 0.0000954500000000, 0.0000000000000000, 0.0003747900000000 ] - [ 0.0000844500000000, 0.0000000000000000, -0.0002615800000000 ] - [ -0.0000811200000000, -0.0000617200000000, -0.0002677000000000 ] - [ -0.0000811200000000, 0.0000617200000000, -0.0002677000000000 ] - [ -0.0000975300000000, 0.0000648300000000, -0.0002679900000000 ] - [ -0.0000975300000000, -0.0000648300000000, -0.0002679900000000 ] - [ -0.0000185700000000, -0.0000570600000000, 0.0001438200000000 ] - [ -0.0000185700000000, 0.0000570600000000, 0.0001438200000000 ] - [ -0.0001036100000000, 0.0000154100000000, 0.0003695200000000 ] - [ -0.0001036100000000, -0.0000154100000000, 0.0003695200000000 ] - [ 0.0001396000000000, 0.0000000000000000, 0.0002428100000000 ] - [ 0.0000819500000000, 0.0000000000000000, 0.0002712200000000 ] - [ 0.0001119400000000, 0.0000000000000000, 0.0003165100000000 ] - [ 0.0000802200000000, 0.0000000000000000, 0.0002712900000000 ] - [ -0.0000094000000000, 0.0000113700000000, -0.0001187200000000 ] - [ -0.0000072500000000, 0.0000045900000000, -0.0000193900000000 ] - [ -0.0000090700000000, -0.0000018100000000, 0.0001048100000000 ] - [ -0.0000054300000000, -0.0000030700000000, 0.0000178100000000 ] - [ -0.0003071100000000, 0.0013371600000000, 0.0011217000000000 ] - [ 0.0000108800000000, -0.0000238700000000, 0.0000029900000000 ] - [ 0.0003596600000000, -0.0016922800000000, 0.0012732100000000 ] - [ -0.0000002800000000, 0.0000230400000000, -0.0000011000000000 ] - [ -0.0000094000000000, -0.0000113700000000, -0.0001187200000000 ] - [ -0.0000072500000000, -0.0000045900000000, -0.0000193900000000 ] - [ -0.0000090700000000, 0.0000018100000000, 0.0001048100000000 ] - [ -0.0000054300000000, 0.0000030700000000, 0.0000178100000000 ] - [ -0.0003071100000000, -0.0013371600000000, 0.0011217000000000 ] - [ 0.0000108800000000, 0.0000238700000000, 0.0000029900000000 ] - [ 0.0003596600000000, 0.0016922800000000, 0.0012732100000000 ] - [ -0.0000002800000000, -0.0000230400000000, -0.0000011000000000 ] - [ -0.0018476900000000, 0.0007338200000000, -0.0004513600000000 ] - [ -0.0001128400000000, -0.0003702500000000, -0.0004203100000000 ] - [ 0.0007106200000000, -0.0011498300000000, 0.0004566000000000 ] - [ -0.0001064300000000, -0.0003612100000000, -0.0004001700000000 ] - [ -0.0000431500000000, 0.0001550200000000, -0.0009252500000000 ] - [ 0.0001428700000000, 0.0003795900000000, -0.0004958400000000 ] - [ 0.0002665100000000, 0.0005165400000000, -0.0000586600000000 ] - [ 0.0000812800000000, 0.0003339000000000, -0.0003351800000000 ] - [ 0.0000851200000000, -0.0004312000000000, 0.0003746300000000 ] - [ -0.0000324600000000, -0.0002050800000000, 0.0005819500000000 ] - [ 0.0001424200000000, -0.0003152600000000, 0.0004671500000000 ] - [ 0.0001783700000000, -0.0004726000000000, 0.0004747800000000 ] - [ 0.0002066300000000, -0.0003816300000000, -0.0006683100000000 ] - [ -0.0001243100000000, 0.0003747500000000, 0.0003730100000000 ] - [ -0.0002298300000000, 0.0006158400000000, 0.0008391500000000 ] - [ -0.0000956500000000, 0.0003484500000000, 0.0004460300000000 ] - [ -0.0000324600000000, 0.0002050800000000, 0.0005819500000000 ] - [ 0.0000851200000000, 0.0004312000000000, 0.0003746300000000 ] - [ 0.0001783700000000, 0.0004726000000000, 0.0004747800000000 ] - [ 0.0001424200000000, 0.0003152600000000, 0.0004671500000000 ] - [ 0.0002066300000000, 0.0003816300000000, -0.0006683100000000 ] - [ -0.0001243100000000, -0.0003747500000000, 0.0003730100000000 ] - [ -0.0002298300000000, -0.0006158400000000, 0.0008391500000000 ] - [ -0.0000956500000000, -0.0003484500000000, 0.0004460300000000 ] - [ -0.0018476900000000, -0.0007338200000000, -0.0004513600000000 ] - [ -0.0001128400000000, 0.0003702500000000, -0.0004203100000000 ] - [ 0.0007106200000000, 0.0011498300000000, 0.0004566000000000 ] - [ -0.0001064300000000, 0.0003612100000000, -0.0004001700000000 ] - [ 0.0001428700000000, -0.0003795900000000, -0.0004958400000000 ] - [ -0.0000431500000000, -0.0001550200000000, -0.0009252500000000 ] - [ 0.0000812800000000, -0.0003339000000000, -0.0003351800000000 ] - [ 0.0002665100000000, -0.0005165400000000, -0.0000586600000000 ] - [ -0.0018611600000000, 0.0000000000000000, 0.0007304300000000 ] - [ 0.0001813700000000, 0.0000000000000000, 0.0005631200000000 ] - [ 0.0002450300000000, 0.0000000000000000, 0.0015174700000000 ] - [ 0.0001999300000000, 0.0000000000000000, 0.0005685700000000 ] - [ -0.0001941300000000, 0.0000395000000000, 0.0004092100000000 ] - [ -0.0001941300000000, -0.0000395000000000, 0.0004092100000000 ] - [ -0.0002273300000000, -0.0000333400000000, 0.0006674000000000 ] - [ -0.0002273300000000, 0.0000333400000000, 0.0006674000000000 ] - [ -0.0002499200000000, 0.0001235900000000, -0.0005118700000000 ] - [ -0.0002499200000000, -0.0001235900000000, -0.0005118700000000 ] - [ -0.0001393100000000, -0.0001300200000000, -0.0005592700000000 ] - [ -0.0001393100000000, 0.0001300200000000, -0.0005592700000000 ] - [ 0.0021613100000000, 0.0000000000000000, -0.0011427200000000 ] - [ 0.0001846600000000, 0.0000000000000000, -0.0005839200000000 ] - [ -0.0011255500000000, 0.0000000000000000, 0.0001457900000000 ] - [ 0.0002004500000000, 0.0000000000000000, -0.0005420000000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0001741800000000, -0.0007850700000000, -0.0005976900000000 ] - [ -0.0002754100000000, -0.0003142500000000, -0.0003676400000000 ] - [ -0.0007119400000000, 0.0000539600000000, -0.0001730800000000 ] - [ -0.0002853300000000, -0.0003638100000000, -0.0003453300000000 ] - [ 0.0004557000000000, -0.0001695100000000, -0.0011407600000000 ] - [ 0.0002797800000000, 0.0002984200000000, -0.0003960600000000 ] - [ 0.0003638300000000, 0.0000433200000000, 0.0001652200000000 ] - [ 0.0002881100000000, 0.0003531900000000, -0.0003260000000000 ] - [ 0.0002989000000000, -0.0002928400000000, 0.0003246000000000 ] - [ 0.0003608400000000, -0.0005814000000000, 0.0002134000000000 ] - [ 0.0002528100000000, -0.0003787300000000, 0.0003871600000000 ] - [ 0.0002427400000000, -0.0002637600000000, 0.0004734700000000 ] - [ 0.0000634100000000, -0.0001829000000000, -0.0005222400000000 ] - [ -0.0002758400000000, 0.0003103700000000, 0.0003215700000000 ] - [ -0.0001795400000000, 0.0002341200000000, 0.0008054300000000 ] - [ -0.0002755600000000, 0.0003518300000000, 0.0003896700000000 ] - [ 0.0003608400000000, 0.0005814000000000, 0.0002134000000000 ] - [ 0.0002989000000000, 0.0002928400000000, 0.0003246000000000 ] - [ 0.0002427400000000, 0.0002637600000000, 0.0004734700000000 ] - [ 0.0002528100000000, 0.0003787300000000, 0.0003871600000000 ] - [ 0.0000634100000000, 0.0001829000000000, -0.0005222400000000 ] - [ -0.0002758400000000, -0.0003103700000000, 0.0003215700000000 ] - [ -0.0001795400000000, -0.0002341200000000, 0.0008054300000000 ] - [ -0.0002755600000000, -0.0003518300000000, 0.0003896700000000 ] - [ 0.0001741800000000, 0.0007850700000000, -0.0005976900000000 ] - [ -0.0002754100000000, 0.0003142500000000, -0.0003676400000000 ] - [ -0.0007119400000000, -0.0000539600000000, -0.0001730800000000 ] - [ -0.0002853300000000, 0.0003638100000000, -0.0003453300000000 ] - [ 0.0002797800000000, -0.0002984200000000, -0.0003960600000000 ] - [ 0.0004557000000000, 0.0001695100000000, -0.0011407600000000 ] - [ 0.0002881100000000, -0.0003531900000000, -0.0003260000000000 ] - [ 0.0003638300000000, -0.0000433200000000, 0.0001652200000000 ] - [ -0.0007405800000000, 0.0000000000000000, -0.0003369700000000 ] - [ -0.0006571000000000, 0.0000000000000000, 0.0001955600000000 ] - [ -0.0006253700000000, 0.0000000000000000, 0.0007091000000000 ] - [ -0.0006498200000000, 0.0000000000000000, 0.0002446000000000 ] - [ 0.0007686800000000, 0.0001406200000000, 0.0002115200000000 ] - [ 0.0007686800000000, -0.0001406200000000, 0.0002115200000000 ] - [ 0.0005396200000000, -0.0001454700000000, 0.0002521000000000 ] - [ 0.0005396200000000, 0.0001454700000000, 0.0002521000000000 ] - [ 0.0005529100000000, 0.0000593700000000, -0.0003431200000000 ] - [ 0.0005529100000000, -0.0000593700000000, -0.0003431200000000 ] - [ 0.0006810600000000, -0.0000045400000000, -0.0000970200000000 ] - [ 0.0006810600000000, 0.0000045400000000, -0.0000970200000000 ] - [ -0.0003722900000000, 0.0000000000000000, -0.0015748100000000 ] - [ -0.0006469900000000, 0.0000000000000000, -0.0002179400000000 ] - [ -0.0021292500000000, 0.0000000000000000, 0.0002432200000000 ] - [ -0.0006486700000000, 0.0000000000000000, -0.0002209600000000 ] - [ -0.0007649000000000, -0.0001089300000000, -0.0005994100000000 ] - [ -0.0007649000000000, 0.0001089300000000, -0.0005994100000000 ] - [ -0.0006553400000000, 0.0000314200000000, -0.0004182100000000 ] - [ -0.0006553400000000, -0.0000314200000000, -0.0004182100000000 ] - [ -0.0005989000000000, -0.0000853100000000, 0.0003457400000000 ] - [ -0.0005989000000000, 0.0000853100000000, 0.0003457400000000 ] - [ -0.0007448200000000, 0.0000964600000000, 0.0005868300000000 ] - [ -0.0007448200000000, -0.0000964600000000, 0.0005868300000000 ] - [ 0.0004433100000000, 0.0000000000000000, -0.0003209000000000 ] - [ 0.0006660700000000, 0.0000000000000000, 0.0004841500000000 ] - [ 0.0008935200000000, 0.0000000000000000, 0.0013513000000000 ] - [ 0.0006791700000000, 0.0000000000000000, 0.0005210200000000 ] - [ 0.0007963700000000, 0.0000000000000000, -0.0016961200000000 ] - [ 0.0006744000000000, 0.0000000000000000, -0.0005144500000000 ] - [ -0.0000140800000000, 0.0000000000000000, 0.0000792500000000 ] - [ 0.0006777100000000, 0.0000000000000000, -0.0004902500000000 ] - [ -0.0021246900000000, 0.0000000000000000, 0.0101373500000000 ] - [ 0.0000761700000000, 0.0000000000000000, -0.0002616700000000 ] - [ 0.0000728300000000, 0.0000000000000000, -0.0009166500000000 ] - [ 0.0000842600000000, 0.0000000000000000, -0.0002806400000000 ] - [ -0.0000877800000000, 0.0000619500000000, -0.0002742400000000 ] - [ -0.0000877800000000, -0.0000619500000000, -0.0002742400000000 ] - [ -0.0000711900000000, -0.0000646500000000, -0.0002745300000000 ] - [ -0.0000711900000000, 0.0000646500000000, -0.0002745300000000 ] - [ -0.0001500100000000, 0.0000557700000000, 0.0003986200000000 ] - [ -0.0001500100000000, -0.0000557700000000, 0.0003986200000000 ] - [ -0.0000648900000000, -0.0000147200000000, 0.0001729200000000 ] - [ -0.0000648900000000, 0.0000147200000000, 0.0001729200000000 ] - [ 0.0000286400000000, 0.0000000000000000, 0.0002992500000000 ] - [ 0.0000866500000000, 0.0000000000000000, 0.0002710300000000 ] - [ 0.0000566400000000, 0.0000000000000000, 0.0002258800000000 ] - [ 0.0000883800000000, 0.0000000000000000, 0.0002711000000000 ] - [ 0.0000089600000000, -0.0000112700000000, 0.0001189300000000 ] - [ 0.0000071800000000, -0.0000043400000000, 0.0000193700000000 ] - [ 0.0000089600000000, 0.0000017100000000, -0.0001047200000000 ] - [ 0.0000053600000000, 0.0000029900000000, -0.0000177400000000 ] - [ 0.0003101300000000, -0.0013497900000000, -0.0011282100000000 ] - [ -0.0000107700000000, 0.0000238900000000, -0.0000028400000000 ] - [ -0.0003560100000000, 0.0016761600000000, -0.0012666800000000 ] - [ 0.0000002300000000, -0.0000229400000000, 0.0000010000000000 ] - [ 0.0000089600000000, 0.0000112700000000, 0.0001189300000000 ] - [ 0.0000071800000000, 0.0000043400000000, 0.0000193700000000 ] - [ 0.0000089600000000, -0.0000017100000000, -0.0001047200000000 ] - [ 0.0000053600000000, -0.0000029900000000, -0.0000177400000000 ] - [ 0.0003101300000000, 0.0013497900000000, -0.0011282100000000 ] - [ -0.0000107700000000, -0.0000238900000000, -0.0000028400000000 ] - [ -0.0003560100000000, -0.0016761600000000, -0.0012666800000000 ] - [ 0.0000002300000000, 0.0000229400000000, 0.0000010000000000 ] - [ 0.0016188800000000, -0.0014523500000000, -0.0003763200000000 ] - [ -0.0001053200000000, -0.0003576600000000, -0.0004022700000000 ] - [ -0.0009300800000000, 0.0004193800000000, -0.0012820300000000 ] - [ -0.0001119600000000, -0.0003669400000000, -0.0004219000000000 ] - [ 0.0002624700000000, 0.0005733500000000, 0.0001066100000000 ] - [ 0.0000751300000000, 0.0003483400000000, -0.0003255700000000 ] - [ -0.0000485600000000, 0.0002124900000000, -0.0007636000000000 ] - [ 0.0001371200000000, 0.0003937700000000, -0.0004870000000000 ] - [ 0.0001335100000000, -0.0002972100000000, 0.0004483100000000 ] - [ 0.0002485700000000, -0.0005201700000000, 0.0002448700000000 ] - [ 0.0000760800000000, -0.0004124400000000, 0.0003552100000000 ] - [ 0.0000407700000000, -0.0002558200000000, 0.0003470600000000 ] - [ -0.0004265000000000, 0.0011078000000000, 0.0014855900000000 ] - [ -0.0000940200000000, 0.0003532300000000, 0.0004490600000000 ] - [ 0.0000134000000000, 0.0001099000000000, -0.0000178600000000 ] - [ -0.0001227300000000, 0.0003794900000000, 0.0003763500000000 ] - [ 0.0002485700000000, 0.0005201700000000, 0.0002448700000000 ] - [ 0.0001335100000000, 0.0002972100000000, 0.0004483100000000 ] - [ 0.0000407700000000, 0.0002558200000000, 0.0003470600000000 ] - [ 0.0000760800000000, 0.0004124400000000, 0.0003552100000000 ] - [ -0.0004265000000000, -0.0011078000000000, 0.0014855900000000 ] - [ -0.0000940200000000, -0.0003532300000000, 0.0004490600000000 ] - [ 0.0000134000000000, -0.0001099000000000, -0.0000178600000000 ] - [ -0.0001227300000000, -0.0003794900000000, 0.0003763500000000 ] - [ 0.0016188800000000, 0.0014523500000000, -0.0003763200000000 ] - [ -0.0001053200000000, 0.0003576600000000, -0.0004022700000000 ] - [ -0.0009300800000000, -0.0004193800000000, -0.0012820300000000 ] - [ -0.0001119600000000, 0.0003669400000000, -0.0004219000000000 ] - [ 0.0000751300000000, -0.0003483400000000, -0.0003255700000000 ] - [ 0.0002624700000000, -0.0005733500000000, 0.0001066100000000 ] - [ 0.0001371200000000, -0.0003937700000000, -0.0004870000000000 ] - [ -0.0000485600000000, -0.0002124900000000, -0.0007636000000000 ] - [ 0.0022563400000000, 0.0000000000000000, 0.0004066200000000 ] - [ 0.0002042500000000, 0.0000000000000000, 0.0005649300000000 ] - [ 0.0001430700000000, 0.0000000000000000, -0.0003941600000000 ] - [ 0.0001857600000000, 0.0000000000000000, 0.0005592100000000 ] - [ -0.0001891800000000, -0.0000398000000000, 0.0007175700000000 ] - [ -0.0001891800000000, 0.0000398000000000, 0.0007175700000000 ] - [ -0.0001565700000000, 0.0000335000000000, 0.0004606800000000 ] - [ -0.0001565700000000, -0.0000335000000000, 0.0004606800000000 ] - [ -0.0001345000000000, -0.0001263200000000, -0.0006179800000000 ] - [ -0.0001345000000000, 0.0001263200000000, -0.0006179800000000 ] - [ -0.0002464900000000, 0.0001308900000000, -0.0005683500000000 ] - [ -0.0002464900000000, -0.0001308900000000, -0.0005683500000000 ] - [ -0.0017851400000000, 0.0000000000000000, 0.0000202300000000 ] - [ 0.0001990400000000, 0.0000000000000000, -0.0005437500000000 ] - [ 0.0015077400000000, 0.0000000000000000, -0.0012697100000000 ] - [ 0.0001833000000000, 0.0000000000000000, -0.0005857000000000 ]- atom: 81 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0018384400000000, -0.0002966700000000, -0.0032022300000000 ] - [ -0.0002281800000000, -0.0003609100000000, -0.0003452000000000 ] - [ -0.0002954800000000, -0.0002691100000000, -0.0011104900000000 ] - [ -0.0002187300000000, -0.0003489500000000, -0.0003481300000000 ] - [ -0.0006398300000000, 0.0002668100000000, -0.0006340700000000 ] - [ 0.0002191700000000, 0.0003813300000000, -0.0003557000000000 ] - [ -0.0000650500000000, 0.0002500500000000, -0.0002041000000000 ] - [ 0.0002204900000000, 0.0003759200000000, -0.0003480700000000 ] - [ 0.0004152100000000, 0.0001712900000000, 0.0005023400000000 ] - [ 0.0003998200000000, -0.0007292300000000, 0.0006036200000000 ] - [ 0.0004198100000000, -0.0000023600000000, 0.0000813100000000 ] - [ 0.0004024300000000, -0.0004902300000000, 0.0003036400000000 ] - [ -0.0006962000000000, -0.0001157300000000, 0.0002499300000000 ] - [ -0.0005934000000000, 0.0006974900000000, 0.0003900700000000 ] - [ -0.0003907900000000, 0.0001438400000000, 0.0004006600000000 ] - [ -0.0004210200000000, 0.0005064800000000, 0.0004039400000000 ] - [ 0.0023405700000000, 0.0003851200000000, -0.0024049700000000 ] - [ 0.0003285000000000, 0.0003119700000000, 0.0003652500000000 ] - [ 0.0002589500000000, 0.0004030000000000, -0.0003978300000000 ] - [ 0.0003381900000000, 0.0003238700000000, 0.0003622400000000 ] - [ -0.0011913300000000, -0.0004030600000000, 0.0000807800000000 ] - [ -0.0003374700000000, -0.0002914300000000, 0.0003561200000000 ] - [ -0.0006239600000000, -0.0004226600000000, 0.0005083800000000 ] - [ -0.0003362800000000, -0.0002969800000000, 0.0003637600000000 ] - [ -0.0001414700000000, 0.0008457700000000, -0.0002092700000000 ] - [ -0.0001573500000000, -0.0000559800000000, -0.0001092400000000 ] - [ -0.0001373500000000, 0.0006706800000000, -0.0006307400000000 ] - [ -0.0001541100000000, 0.0001825600000000, -0.0004081600000000 ] - [ -0.0001347300000000, -0.0007872300000000, -0.0004589600000000 ] - [ -0.0000350800000000, 0.0000230100000000, -0.0003199500000000 ] - [ 0.0001658500000000, -0.0005295900000000, -0.0003095300000000 ] - [ 0.0001358400000000, -0.0001659400000000, -0.0003060900000000 ] - [ 0.0015149300000000, 0.0024634200000000, 0.0004354800000000 ] - [ -0.0005470500000000, 0.0001098200000000, 0.0001827700000000 ] - [ -0.0004883400000000, -0.0002148700000000, 0.0002438700000000 ] - [ -0.0005833900000000, 0.0001172300000000, 0.0001885500000000 ] - [ 0.0000208900000000, 0.0003497500000000, 0.0005147100000000 ] - [ 0.0005472500000000, -0.0000805900000000, 0.0002239800000000 ] - [ 0.0001632700000000, 0.0002637500000000, -0.0001544000000000 ] - [ 0.0005678000000000, -0.0000778900000000, 0.0001607700000000 ] - [ 0.0028769000000000, 0.0025562500000000, -0.0000060400000000 ] - [ 0.0007528800000000, 0.0001101900000000, -0.0002580100000000 ] - [ 0.0008120400000000, -0.0002152400000000, -0.0001972800000000 ] - [ 0.0007169400000000, 0.0001173500000000, -0.0002522400000000 ] - [ -0.0012780100000000, 0.0003492700000000, 0.0000755500000000 ] - [ -0.0007528000000000, -0.0000806700000000, -0.0002166800000000 ] - [ -0.0011362100000000, 0.0002664600000000, -0.0005961800000000 ] - [ -0.0007326700000000, -0.0000780700000000, -0.0002796100000000 ] - [ 0.0002925400000000, -0.0009192500000000, -0.0003924500000000 ] - [ -0.0006002400000000, -0.0001012800000000, -0.0005302600000000 ] - [ -0.0005725700000000, 0.0003317900000000, -0.0003259900000000 ] - [ -0.0006152600000000, -0.0000719400000000, -0.0004647100000000 ] - [ -0.0012498600000000, -0.0004766400000000, 0.0009432800000000 ] - [ -0.0007642900000000, 0.0001085200000000, 0.0005194800000000 ] - [ -0.0009471900000000, -0.0001781800000000, 0.0002341700000000 ] - [ -0.0007459300000000, 0.0000908800000000, 0.0004917300000000 ] - [ 0.0016820800000000, -0.0009734400000000, 0.0006305100000000 ] - [ 0.0007495500000000, -0.0001013000000000, 0.0004755500000000 ] - [ 0.0007771900000000, 0.0003310000000000, 0.0006783800000000 ] - [ 0.0007346200000000, -0.0000719500000000, 0.0005409700000000 ] - [ 0.0000990700000000, -0.0004748200000000, -0.0000638800000000 ] - [ 0.0005856900000000, 0.0001083300000000, -0.0004863200000000 ] - [ 0.0004019700000000, -0.0001769400000000, -0.0007705000000000 ] - [ 0.0006041800000000, 0.0000907500000000, -0.0005144000000000 ] - [ 0.0006523600000000, -0.0000421700000000, -0.0002802600000000 ] - [ 0.0002387000000000, 0.0000277500000000, -0.0002783300000000 ] - [ 0.0004175200000000, -0.0000042700000000, -0.0002800800000000 ] - [ 0.0002086800000000, 0.0000047300000000, -0.0002764700000000 ] - [ -0.0009761000000000, 0.0004069400000000, -0.0006258400000000 ] - [ -0.0002292200000000, -0.0000440900000000, -0.0002708400000000 ] - [ -0.0009010600000000, 0.0000999900000000, 0.0000351200000000 ] - [ -0.0002372800000000, -0.0000249800000000, -0.0002819300000000 ] - [ 0.0004840200000000, -0.0000395500000000, 0.0002619100000000 ] - [ 0.0000699800000000, 0.0000279800000000, 0.0002638800000000 ] - [ 0.0002489100000000, -0.0000044400000000, 0.0002620600000000 ] - [ 0.0000400600000000, 0.0000046200000000, 0.0002657300000000 ] - [ -0.0008045900000000, 0.0004118400000000, -0.0000897300000000 ] - [ -0.0000605900000000, -0.0000439200000000, 0.0002713600000000 ] - [ -0.0007309500000000, 0.0001034100000000, 0.0005820800000000 ] - [ -0.0000686500000000, -0.0000250300000000, 0.0002603100000000 ] - [ -0.0200858200000000, -0.0046721200000000, 0.0080090600000000 ] - [ -0.0001155800000000, -0.0000044300000000, 0.0000088000000000 ] - [ -0.0005437400000000, 0.0000636200000000, -0.0000820300000000 ] - [ -0.0001072300000000, -0.0000099600000000, 0.0000007800000000 ] - [ 0.0002680300000000, -0.0000187500000000, 0.0000382000000000 ] - [ 0.0002861600000000, 0.0000226200000000, 0.0000025500000000 ] - [ 0.0002860600000000, 0.0000221300000000, 0.0000022800000000 ] - [ 0.0002679600000000, -0.0000184100000000, 0.0000378800000000 ] - [ -0.0005439800000000, 0.0000288300000000, 0.0000037600000000 ] - [ -0.0005435100000000, 0.0000277500000000, 0.0000035100000000 ] - [ -0.0002486500000000, -0.0000168600000000, 0.0000029400000000 ] - [ -0.0002486800000000, -0.0000168700000000, 0.0000031000000000 ] - [ 0.0005397800000000, -0.0000012100000000, 0.0000622100000000 ] - [ 0.0001089000000000, -0.0000070700000000, 0.0000048600000000 ] - [ 0.0005404700000000, -0.0000012600000000, 0.0000639300000000 ] - [ 0.0001088900000000, -0.0000070700000000, 0.0000048100000000 ] - [ 0.0013142400000000, -0.0007069000000000, 0.0009268200000000 ] - [ -0.0000975600000000, -0.0003330500000000, -0.0003891700000000 ] - [ 0.0005521200000000, -0.0007074600000000, -0.0011096200000000 ] - [ -0.0001061800000000, -0.0003397700000000, -0.0004185900000000 ] - [ 0.0039598300000000, 0.0018859600000000, -0.0018812900000000 ] - [ 0.0001089500000000, 0.0003136000000000, -0.0004033700000000 ] - [ 0.0002357200000000, 0.0006498400000000, -0.0002704900000000 ] - [ 0.0001067500000000, 0.0003137900000000, -0.0004155400000000 ] - [ 0.0006952300000000, -0.0010287100000000, 0.0009580500000000 ] - [ 0.0000565100000000, -0.0001056100000000, 0.0005634300000000 ] - [ 0.0002033600000000, -0.0006295400000000, 0.0002750700000000 ] - [ 0.0001543300000000, -0.0002257500000000, 0.0003374800000000 ] - [ 0.0003816200000000, 0.0011118900000000, -0.0000469900000000 ] - [ -0.0000308400000000, 0.0000835500000000, 0.0004361200000000 ] - [ -0.0001716100000000, 0.0005426400000000, 0.0004493400000000 ] - [ -0.0000174200000000, 0.0001661800000000, 0.0004595800000000 ] - [ 0.0015201200000000, 0.0000312000000000, 0.0017345700000000 ] - [ 0.0001207400000000, 0.0003944000000000, 0.0004334500000000 ] - [ 0.0007736200000000, 0.0000171300000000, -0.0002897100000000 ] - [ 0.0001122100000000, 0.0003877500000000, 0.0004039200000000 ] - [ 0.0036802200000000, 0.0011295500000000, -0.0010265500000000 ] - [ -0.0001094900000000, -0.0004146200000000, 0.0004184200000000 ] - [ 0.0000169500000000, -0.0000783900000000, 0.0005504300000000 ] - [ -0.0001116800000000, -0.0004144100000000, 0.0004063500000000 ] - [ 0.0004761300000000, -0.0002994900000000, 0.0001322000000000 ] - [ -0.0001615200000000, 0.0006222800000000, -0.0002589700000000 ] - [ -0.0000150200000000, 0.0000986100000000, -0.0005474800000000 ] - [ -0.0000644700000000, 0.0005028700000000, -0.0004839700000000 ] - [ 0.0005977400000000, 0.0003845700000000, -0.0008652600000000 ] - [ 0.0001881700000000, -0.0006440700000000, -0.0003856800000000 ] - [ 0.0000462900000000, -0.0001843700000000, -0.0003730400000000 ] - [ 0.0002009000000000, -0.0005613600000000, -0.0003630600000000 ] - [ 0.0010289500000000, 0.0004233600000000, 0.0010616200000000 ] - [ 0.0001515500000000, -0.0001558500000000, 0.0006017700000000 ] - [ 0.0001738100000000, 0.0001936800000000, 0.0002622800000000 ] - [ 0.0001897700000000, -0.0000969400000000, 0.0005582800000000 ] - [ 0.0006559300000000, -0.0013527400000000, -0.0001669900000000 ] - [ -0.0001371200000000, 0.0001559000000000, 0.0005982200000000 ] - [ -0.0001401100000000, -0.0002639400000000, 0.0006089300000000 ] - [ -0.0001743400000000, 0.0000684700000000, 0.0005679000000000 ] - [ 0.0006416000000000, 0.0004311200000000, -0.0000652200000000 ] - [ -0.0002336800000000, -0.0001554000000000, -0.0005264200000000 ] - [ -0.0002118800000000, 0.0001931500000000, -0.0008665200000000 ] - [ -0.0001958000000000, -0.0000970800000000, -0.0005695500000000 ] - [ 0.0010442100000000, -0.0013603300000000, -0.0012984400000000 ] - [ 0.0002464100000000, 0.0001556800000000, -0.0005297700000000 ] - [ 0.0002431000000000, -0.0002646800000000, -0.0005183200000000 ] - [ 0.0002093500000000, 0.0000687500000000, -0.0005599200000000 ]- atom: 81 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0006195000000000, 0.0006722500000000, 0.0005764800000000 ] - [ -0.0002799200000000, -0.0006244900000000, -0.0003935200000000 ] - [ -0.0002192700000000, 0.0004473300000000, -0.0001060700000000 ] - [ -0.0002752000000000, -0.0005959100000000, -0.0003925100000000 ] - [ -0.0000086400000000, 0.0014212800000000, -0.0004962500000000 ] - [ 0.0002880500000000, 0.0000351000000000, -0.0003172800000000 ] - [ 0.0003532100000000, 0.0007336200000000, -0.0004332200000000 ] - [ 0.0002828900000000, 0.0001010400000000, -0.0003228300000000 ] - [ 0.0004471500000000, -0.0005915700000000, 0.0000754500000000 ] - [ 0.0001387400000000, -0.0007990300000000, 0.0006389900000000 ] - [ 0.0003800400000000, -0.0005292900000000, 0.0007213800000000 ] - [ 0.0001959500000000, -0.0005412700000000, 0.0002432600000000 ] - [ -0.0007015600000000, -0.0000929400000000, 0.0002428300000000 ] - [ -0.0000961500000000, -0.0001106800000000, 0.0003532200000000 ] - [ -0.0002747300000000, 0.0003100000000000, 0.0003869500000000 ] - [ -0.0002483900000000, 0.0002253700000000, 0.0003254200000000 ] - [ -0.0000530900000000, 0.0013400300000000, 0.0012695000000000 ] - [ 0.0002767900000000, 0.0000484300000000, 0.0003168700000000 ] - [ 0.0003355000000000, 0.0011212000000000, 0.0006026700000000 ] - [ 0.0002818000000000, 0.0000769300000000, 0.0003178900000000 ] - [ -0.0005638800000000, 0.0007470400000000, 0.0002152200000000 ] - [ -0.0002684500000000, -0.0006376700000000, 0.0003945700000000 ] - [ -0.0002051900000000, 0.0000605300000000, 0.0002789700000000 ] - [ -0.0002738400000000, -0.0005718300000000, 0.0003889600000000 ] - [ -0.0001114800000000, 0.0000819100000000, -0.0006353700000000 ] - [ -0.0004196200000000, -0.0001267900000000, -0.0000733900000000 ] - [ -0.0001781600000000, 0.0001434300000000, 0.0000095500000000 ] - [ -0.0003612200000000, 0.0001312800000000, -0.0004687500000000 ] - [ -0.0001396400000000, -0.0007628300000000, -0.0004655900000000 ] - [ 0.0004620100000000, -0.0007851600000000, -0.0003570300000000 ] - [ 0.0002817300000000, -0.0003628900000000, -0.0003233100000000 ] - [ 0.0003082900000000, -0.0004474000000000, -0.0003845900000000 ] - [ 0.0012147900000000, 0.0043673800000000, 0.0007560800000000 ] - [ -0.0006025000000000, -0.0003025600000000, 0.0002010800000000 ] - [ -0.0007861900000000, 0.0002471700000000, 0.0003245400000000 ] - [ -0.0006408500000000, -0.0002168600000000, 0.0002374300000000 ] - [ 0.0007620100000000, 0.0002098200000000, -0.0001295500000000 ] - [ 0.0006064200000000, -0.0002243700000000, 0.0002755200000000 ] - [ 0.0009266500000000, 0.0002204700000000, 0.0006345400000000 ] - [ 0.0006276200000000, -0.0002204500000000, 0.0001796500000000 ] - [ 0.0026487200000000, 0.0045141500000000, 0.0003280900000000 ] - [ 0.0006970200000000, -0.0003019800000000, -0.0002397100000000 ] - [ 0.0005129200000000, 0.0002477600000000, -0.0001158400000000 ] - [ 0.0006593700000000, -0.0002168300000000, -0.0002033200000000 ] - [ -0.0005373600000000, 0.0002080100000000, -0.0005687000000000 ] - [ -0.0006940100000000, -0.0002244700000000, -0.0001650400000000 ] - [ -0.0003733200000000, 0.0002205500000000, 0.0001925400000000 ] - [ -0.0006728700000000, -0.0002206600000000, -0.0002606700000000 ] - [ -0.0011021400000000, 0.0021164300000000, -0.0009081400000000 ] - [ -0.0007184200000000, -0.0002760700000000, -0.0005477800000000 ] - [ -0.0006421900000000, 0.0002004900000000, -0.0005190200000000 ] - [ -0.0006909100000000, -0.0002005300000000, -0.0004646700000000 ] - [ -0.0009532000000000, 0.0002920800000000, 0.0009406600000000 ] - [ -0.0006488700000000, -0.0002271800000000, 0.0004539400000000 ] - [ -0.0008312000000000, 0.0002197900000000, 0.0002578700000000 ] - [ -0.0006655300000000, -0.0002100300000000, 0.0005453400000000 ] - [ 0.0003162200000000, 0.0020346300000000, 0.0001256000000000 ] - [ 0.0006309800000000, -0.0002762200000000, 0.0004577900000000 ] - [ 0.0007074200000000, 0.0001993700000000, 0.0004870100000000 ] - [ 0.0006588400000000, -0.0002005900000000, 0.0005411200000000 ] - [ 0.0003969400000000, 0.0002911000000000, -0.0000662400000000 ] - [ 0.0007013700000000, -0.0002274700000000, -0.0005519300000000 ] - [ 0.0005192500000000, 0.0002198600000000, -0.0007475000000000 ] - [ 0.0006846700000000, -0.0002100800000000, -0.0004607800000000 ] - [ -0.0000146300000000, -0.0001607500000000, -0.0002597600000000 ] - [ 0.0000772400000000, 0.0001704400000000, -0.0002666100000000 ] - [ 0.0000624400000000, -0.0000883400000000, -0.0002728700000000 ] - [ 0.0000833100000000, 0.0000898700000000, -0.0002741200000000 ] - [ 0.0002445300000000, 0.0006739400000000, -0.0019612000000000 ] - [ -0.0000802700000000, 0.0001488200000000, -0.0002481400000000 ] - [ 0.0000086800000000, 0.0004416300000000, 0.0010763100000000 ] - [ -0.0000965600000000, 0.0001561400000000, -0.0002949200000000 ] - [ -0.0001836500000000, -0.0001600400000000, 0.0002824100000000 ] - [ -0.0000913700000000, 0.0001708000000000, 0.0002755500000000 ] - [ -0.0001061500000000, -0.0000885800000000, 0.0002693600000000 ] - [ -0.0000852900000000, 0.0000898600000000, 0.0002680900000000 ] - [ 0.0004111600000000, 0.0006739100000000, -0.0014071800000000 ] - [ 0.0000883500000000, 0.0001491000000000, 0.0002941300000000 ] - [ 0.0001764100000000, 0.0004427200000000, 0.0016106600000000 ] - [ 0.0000719600000000, 0.0001564400000000, 0.0002471300000000 ] - [ -0.0046728500000000, -0.0176460600000000, -0.0004857600000000 ] - [ -0.0000044100000000, 0.0001580700000000, -0.0000002500000000 ] - [ 0.0000636300000000, -0.0002100900000000, 0.0000038000000000 ] - [ -0.0000099600000000, 0.0001265300000000, 0.0000007100000000 ] - [ 0.0000186700000000, 0.0000528800000000, 0.0000535600000000 ] - [ -0.0000223500000000, 0.0000692200000000, -0.0000511900000000 ] - [ -0.0000224100000000, 0.0000691100000000, -0.0000515200000000 ] - [ 0.0000185000000000, 0.0000529300000000, 0.0000531400000000 ] - [ -0.0000284200000000, 0.0007704000000000, 0.0000134200000000 ] - [ -0.0000281200000000, 0.0007791000000000, 0.0000131200000000 ] - [ 0.0000169300000000, 0.0000479800000000, -0.0000104000000000 ] - [ 0.0000168200000000, 0.0000481500000000, -0.0000102600000000 ] - [ -0.0000013800000000, -0.0002590400000000, 0.0000039400000000 ] - [ -0.0000070700000000, 0.0001339800000000, 0.0000002700000000 ] - [ -0.0000010700000000, -0.0002590400000000, 0.0000042800000000 ] - [ -0.0000070900000000, 0.0001339800000000, 0.0000002400000000 ] - [ -0.0009149700000000, -0.0015953700000000, -0.0009917900000000 ] - [ -0.0000453200000000, -0.0001071500000000, -0.0004151900000000 ] - [ -0.0001593900000000, -0.0004998900000000, -0.0002755800000000 ] - [ -0.0000807500000000, -0.0001387600000000, -0.0004426100000000 ] - [ 0.0014788600000000, -0.0009184800000000, -0.0015278500000000 ] - [ 0.0001269200000000, 0.0006243300000000, -0.0003556300000000 ] - [ -0.0000253300000000, -0.0000909500000000, -0.0004238800000000 ] - [ 0.0001477800000000, 0.0005902500000000, -0.0003946000000000 ] - [ -0.0004214300000000, 0.0003020300000000, -0.0002966400000000 ] - [ 0.0000853700000000, -0.0000615600000000, 0.0005541000000000 ] - [ 0.0000224600000000, -0.0004279700000000, 0.0005926700000000 ] - [ 0.0002209900000000, -0.0002182700000000, 0.0002650700000000 ] - [ 0.0005870700000000, 0.0010159400000000, -0.0002362600000000 ] - [ -0.0001737700000000, 0.0006706700000000, 0.0004506200000000 ] - [ -0.0001087100000000, 0.0003410200000000, 0.0005031000000000 ] - [ -0.0002023700000000, 0.0005768700000000, 0.0003233200000000 ] - [ -0.0006938100000000, -0.0008730600000000, -0.0001708300000000 ] - [ 0.0001728400000000, 0.0006202700000000, 0.0004073000000000 ] - [ 0.0000608900000000, 0.0002254200000000, 0.0005443900000000 ] - [ 0.0001375300000000, 0.0005887100000000, 0.0003799500000000 ] - [ 0.0012654100000000, -0.0016354100000000, -0.0007045200000000 ] - [ -0.0000916100000000, -0.0001038300000000, 0.0004661900000000 ] - [ -0.0002435800000000, -0.0008174600000000, 0.0003979200000000 ] - [ -0.0000707700000000, -0.0001378500000000, 0.0004277700000000 ] - [ -0.0006410600000000, 0.0010308100000000, -0.0011220800000000 ] - [ -0.0001320400000000, 0.0006658800000000, -0.0002686000000000 ] - [ -0.0001954100000000, 0.0003011200000000, -0.0002300700000000 ] - [ 0.0000027800000000, 0.0005101500000000, -0.0005568700000000 ] - [ 0.0008056100000000, 0.0002888300000000, -0.0010548200000000 ] - [ 0.0000455800000000, -0.0000570500000000, -0.0003708600000000 ] - [ 0.0001098900000000, -0.0003863600000000, -0.0003192600000000 ] - [ 0.0000160700000000, -0.0001505500000000, -0.0004991700000000 ] - [ 0.0015375800000000, -0.0002662900000000, 0.0010550000000000 ] - [ 0.0001995200000000, 0.0002981800000000, 0.0005148900000000 ] - [ 0.0002064000000000, -0.0002105300000000, 0.0003603300000000 ] - [ 0.0001639800000000, 0.0001782100000000, 0.0006096100000000 ] - [ -0.0009129900000000, 0.0000761100000000, 0.0020256000000000 ] - [ -0.0001473600000000, 0.0003284100000000, 0.0005742200000000 ] - [ -0.0000745300000000, -0.0002409800000000, 0.0004553400000000 ] - [ -0.0001881400000000, 0.0002151600000000, 0.0005664200000000 ] - [ 0.0011556600000000, -0.0002622900000000, -0.0000733300000000 ] - [ -0.0001855500000000, 0.0002987700000000, -0.0006132400000000 ] - [ -0.0001789000000000, -0.0002112600000000, -0.0007675500000000 ] - [ -0.0002215300000000, 0.0001781900000000, -0.0005183600000000 ] - [ -0.0005222900000000, 0.0000778200000000, 0.0008888000000000 ] - [ 0.0002364900000000, 0.0003285900000000, -0.0005535700000000 ] - [ 0.0003087500000000, -0.0002396700000000, -0.0006723700000000 ] - [ 0.0001957500000000, 0.0002155200000000, -0.0005613800000000 ]- atom: 81 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0029642300000000, -0.0000465500000000, 0.0045405700000000 ] - [ -0.0002823100000000, -0.0003292000000000, -0.0003505600000000 ] - [ -0.0013442400000000, -0.0001043900000000, -0.0014288500000000 ] - [ -0.0002800400000000, -0.0003434000000000, -0.0003591700000000 ] - [ 0.0002849500000000, 0.0002977800000000, 0.0000500200000000 ] - [ 0.0002847700000000, 0.0003424000000000, -0.0003369600000000 ] - [ 0.0003205400000000, 0.0003783200000000, -0.0007973300000000 ] - [ 0.0002775000000000, 0.0003332700000000, -0.0003754300000000 ] - [ 0.0003728900000000, -0.0005653300000000, 0.0004775300000000 ] - [ 0.0003376600000000, -0.0002249000000000, 0.0004398800000000 ] - [ 0.0001791000000000, -0.0002221500000000, 0.0002720400000000 ] - [ 0.0002063000000000, -0.0004389000000000, 0.0003255500000000 ] - [ -0.0002628400000000, 0.0003417600000000, 0.0004073400000000 ] - [ -0.0003045700000000, 0.0004319100000000, 0.0004484700000000 ] - [ -0.0002891600000000, 0.0003684900000000, 0.0002759900000000 ] - [ -0.0002738800000000, 0.0002755800000000, 0.0002534800000000 ] - [ -0.0025601200000000, 0.0006558300000000, 0.0054251900000000 ] - [ 0.0002745200000000, 0.0003438100000000, 0.0003599200000000 ] - [ -0.0007774000000000, 0.0005662400000000, -0.0007124900000000 ] - [ 0.0002770400000000, 0.0003295100000000, 0.0003511500000000 ] - [ -0.0002733900000000, -0.0003739800000000, 0.0007613700000000 ] - [ -0.0002721200000000, -0.0003302600000000, 0.0003748200000000 ] - [ -0.0002374900000000, -0.0002942800000000, -0.0000818400000000 ] - [ -0.0002793500000000, -0.0003395500000000, 0.0003363700000000 ] - [ -0.0001852400000000, 0.0001084200000000, -0.0002355800000000 ] - [ -0.0002205200000000, 0.0004473500000000, -0.0002735000000000 ] - [ -0.0003795500000000, 0.0004513700000000, -0.0004396200000000 ] - [ -0.0003510800000000, 0.0002329300000000, -0.0003860500000000 ] - [ 0.0002950600000000, -0.0003301100000000, -0.0003023500000000 ] - [ 0.0002531800000000, -0.0002425000000000, -0.0002614200000000 ] - [ 0.0002671000000000, -0.0003046100000000, -0.0004344000000000 ] - [ 0.0002830300000000, -0.0003972300000000, -0.0004568100000000 ] - [ -0.0003507400000000, 0.0007127500000000, 0.0011462100000000 ] - [ -0.0006518300000000, -0.0000084100000000, 0.0002783700000000 ] - [ -0.0005961100000000, -0.0000768800000000, -0.0002250300000000 ] - [ -0.0006526200000000, -0.0000000800000000, 0.0001742200000000 ] - [ 0.0011279900000000, -0.0004419100000000, 0.0001085000000000 ] - [ 0.0006609300000000, 0.0000320900000000, 0.0002061300000000 ] - [ 0.0004484300000000, 0.0002269500000000, 0.0002267000000000 ] - [ 0.0006487500000000, -0.0000225300000000, 0.0002352700000000 ] - [ 0.0009374300000000, 0.0006944500000000, 0.0006970200000000 ] - [ 0.0006481800000000, -0.0000083200000000, -0.0001624600000000 ] - [ 0.0007020700000000, -0.0000778200000000, -0.0006662500000000 ] - [ 0.0006474600000000, 0.0000000000000000, -0.0002667100000000 ] - [ -0.0001712900000000, -0.0004440800000000, -0.0003310000000000 ] - [ -0.0006392200000000, 0.0000319600000000, -0.0002344700000000 ] - [ -0.0008524400000000, 0.0002287700000000, -0.0002114000000000 ] - [ -0.0006515400000000, -0.0000226900000000, -0.0002050900000000 ] - [ -0.0003387900000000, -0.0006872500000000, 0.0004701600000000 ] - [ -0.0006697000000000, 0.0000112000000000, -0.0004605200000000 ] - [ -0.0006618700000000, -0.0000651200000000, -0.0011310600000000 ] - [ -0.0006855500000000, -0.0000016100000000, -0.0005363600000000 ] - [ -0.0005092800000000, 0.0003930600000000, 0.0005472000000000 ] - [ -0.0006532300000000, -0.0000441300000000, 0.0005196100000000 ] - [ -0.0007120500000000, -0.0001371000000000, 0.0004946000000000 ] - [ -0.0006808800000000, 0.0000318200000000, 0.0004830400000000 ] - [ 0.0010143200000000, -0.0006880800000000, 0.0014732100000000 ] - [ 0.0006801100000000, 0.0000112300000000, 0.0005452100000000 ] - [ 0.0006862700000000, -0.0000660000000000, -0.0001292800000000 ] - [ 0.0006641300000000, -0.0000017300000000, 0.0004692500000000 ] - [ 0.0008403600000000, 0.0003938800000000, -0.0004574800000000 ] - [ 0.0006966500000000, -0.0000442500000000, -0.0004861600000000 ] - [ 0.0006386200000000, -0.0001357600000000, -0.0005122400000000 ] - [ 0.0006692600000000, 0.0000316600000000, -0.0005230700000000 ] - [ 0.0000692600000000, 0.0000112300000000, -0.0003900400000000 ] - [ 0.0000820000000000, -0.0000071900000000, -0.0002904800000000 ] - [ 0.0000562900000000, -0.0000013500000000, -0.0001662500000000 ] - [ 0.0000764300000000, 0.0000009400000000, -0.0002533200000000 ] - [ -0.0003851300000000, -0.0017137500000000, 0.0009956400000000 ] - [ -0.0000707500000000, 0.0000295100000000, -0.0002721100000000 ] - [ 0.0002383700000000, 0.0013294600000000, 0.0008570700000000 ] - [ -0.0000822100000000, -0.0000234200000000, -0.0002682100000000 ] - [ -0.0000989900000000, 0.0000113100000000, 0.0001524100000000 ] - [ -0.0000867100000000, -0.0000069800000000, 0.0002517100000000 ] - [ -0.0001122400000000, -0.0000016700000000, 0.0003757500000000 ] - [ -0.0000922300000000, 0.0000009000000000, 0.0002888600000000 ] - [ -0.0002197200000000, -0.0017294000000000, 0.0015442500000000 ] - [ 0.0000977800000000, 0.0000296000000000, 0.0002699900000000 ] - [ 0.0004050300000000, 0.0013174200000000, 0.0013928100000000 ] - [ 0.0000863500000000, -0.0000234200000000, 0.0002740600000000 ] - [ 0.0080103400000000, -0.0004860400000000, -0.0149117500000000 ] - [ 0.0000088100000000, -0.0000002400000000, -0.0000087000000000 ] - [ -0.0000820300000000, 0.0000037900000000, 0.0005424000000000 ] - [ 0.0000007800000000, 0.0000007100000000, 0.0000092600000000 ] - [ -0.0000381100000000, 0.0000533600000000, -0.0000068400000000 ] - [ -0.0000023500000000, -0.0000513300000000, 0.0000111500000000 ] - [ -0.0000024300000000, -0.0000513800000000, 0.0000109100000000 ] - [ -0.0000379400000000, 0.0000533300000000, -0.0000071000000000 ] - [ 0.0000037000000000, -0.0000124800000000, -0.0001272200000000 ] - [ 0.0000035900000000, -0.0000140100000000, -0.0001274000000000 ] - [ 0.0000031600000000, 0.0000100400000000, 0.0000894500000000 ] - [ 0.0000028700000000, 0.0000106500000000, 0.0000895500000000 ] - [ -0.0000632800000000, -0.0000041700000000, 0.0000100800000000 ] - [ -0.0000048400000000, -0.0000002300000000, 0.0000001800000000 ] - [ -0.0000628200000000, -0.0000040200000000, 0.0000100400000000 ] - [ -0.0000048400000000, -0.0000002400000000, 0.0000001300000000 ] - [ 0.0010180100000000, -0.0006800200000000, -0.0005300300000000 ] - [ -0.0001202400000000, -0.0003615300000000, -0.0004321600000000 ] - [ -0.0006613400000000, 0.0000217000000000, 0.0005452500000000 ] - [ -0.0000986600000000, -0.0003708400000000, -0.0003904100000000 ] - [ -0.0014998900000000, -0.0008517700000000, -0.0013248800000000 ] - [ 0.0001143400000000, 0.0003731300000000, -0.0004389500000000 ] - [ 0.0005118900000000, 0.0009141000000000, 0.0000817600000000 ] - [ 0.0001047000000000, 0.0003591700000000, -0.0003836900000000 ] - [ 0.0000855800000000, -0.0004532000000000, 0.0004170000000000 ] - [ 0.0001182200000000, -0.0003704900000000, 0.0003586800000000 ] - [ 0.0001706000000000, -0.0002233300000000, 0.0005913300000000 ] - [ 0.0001092400000000, -0.0003904600000000, 0.0004570500000000 ] - [ 0.0000441200000000, 0.0003887900000000, 0.0001931500000000 ] - [ -0.0001877300000000, 0.0004240600000000, 0.0002528200000000 ] - [ -0.0001169200000000, 0.0003811400000000, 0.0005194600000000 ] - [ -0.0000553400000000, 0.0003162300000000, 0.0005266700000000 ] - [ 0.0012313100000000, 0.0000518500000000, 0.0002991100000000 ] - [ 0.0000980000000000, 0.0003658400000000, 0.0003904900000000 ] - [ -0.0004377000000000, 0.0007430900000000, 0.0013604200000000 ] - [ 0.0001196200000000, 0.0003565700000000, 0.0004320500000000 ] - [ -0.0017162400000000, -0.0015827400000000, -0.0005136300000000 ] - [ -0.0001040200000000, -0.0003552000000000, 0.0003827200000000 ] - [ 0.0002896500000000, 0.0001820400000000, 0.0009003200000000 ] - [ -0.0001137800000000, -0.0003689100000000, 0.0004386400000000 ] - [ -0.0001345200000000, 0.0002769000000000, -0.0004089800000000 ] - [ -0.0000996000000000, 0.0003574300000000, -0.0004639600000000 ] - [ -0.0000469800000000, 0.0005052800000000, -0.0002302300000000 ] - [ -0.0001091700000000, 0.0003380600000000, -0.0003645300000000 ] - [ 0.0002611300000000, -0.0003402300000000, -0.0006270400000000 ] - [ 0.0000311200000000, -0.0003032400000000, -0.0005688800000000 ] - [ 0.0001021300000000, -0.0003455800000000, -0.0003032700000000 ] - [ 0.0001632000000000, -0.0004113200000000, -0.0002955400000000 ] - [ 0.0001395800000000, 0.0001268900000000, 0.0004813100000000 ] - [ 0.0001706200000000, -0.0000322300000000, 0.0005562300000000 ] - [ 0.0002014400000000, -0.0001124100000000, 0.0007604600000000 ] - [ 0.0002053300000000, 0.0000308400000000, 0.0005796800000000 ] - [ -0.0009917900000000, 0.0013453600000000, -0.0002882600000000 ] - [ -0.0002110200000000, -0.0000528800000000, 0.0005249100000000 ] - [ -0.0000265200000000, -0.0006003800000000, 0.0009826600000000 ] - [ -0.0001758400000000, 0.0000382700000000, 0.0006019100000000 ] - [ -0.0002480200000000, 0.0001270100000000, -0.0006492100000000 ] - [ -0.0002147600000000, -0.0000316800000000, -0.0005721100000000 ] - [ -0.0001829300000000, -0.0001133200000000, -0.0003668900000000 ] - [ -0.0001802300000000, 0.0000309100000000, -0.0005482000000000 ] - [ -0.0006048100000000, 0.0013419200000000, -0.0014107300000000 ] - [ 0.0001727700000000, -0.0000527000000000, -0.0006028800000000 ] - [ 0.0003592700000000, -0.0006056200000000, -0.0001435300000000 ] - [ 0.0002081200000000, 0.0000388600000000, -0.0005258000000000 ]- atom: 97 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0002967600000000, 0.0005953700000000, -0.0004696000000000 ] - [ -0.0002544700000000, -0.0004623800000000, -0.0003722600000000 ] - [ 0.0196050600000000, -0.0077921000000000, -0.0177546700000000 ] - [ -0.0002476600000000, -0.0003966200000000, -0.0003759400000000 ] - [ 0.0221140200000000, 0.0157683100000000, -0.0171780600000000 ] - [ 0.0003303600000000, 0.0002245500000000, -0.0003170500000000 ] - [ 0.0010734300000000, 0.0005586800000000, 0.0000275800000000 ] - [ 0.0003080500000000, 0.0002830900000000, -0.0003672300000000 ] - [ 0.0001445300000000, -0.0002956300000000, 0.0003067200000000 ] - [ 0.0000223300000000, -0.0004592000000000, 0.0004500300000000 ] - [ 0.0002271700000000, -0.0003058000000000, 0.0003875500000000 ] - [ 0.0001191600000000, -0.0003725300000000, 0.0003257000000000 ] - [ -0.0005220800000000, 0.0004240800000000, 0.0004553300000000 ] - [ -0.0004116800000000, 0.0002324900000000, 0.0003800900000000 ] - [ -0.0005814400000000, 0.0003746600000000, 0.0002286400000000 ] - [ -0.0003338200000000, 0.0003322500000000, 0.0003260000000000 ] - [ -0.0004069700000000, 0.0005179400000000, 0.0003387800000000 ] - [ 0.0002371200000000, 0.0003081600000000, 0.0003659700000000 ] - [ -0.0000153300000000, 0.0004188300000000, 0.0005169500000000 ] - [ 0.0002506500000000, 0.0002802400000000, 0.0003321800000000 ] - [ -0.0008343100000000, -0.0002295100000000, 0.0004868400000000 ] - [ -0.0002965700000000, -0.0004121200000000, 0.0003722500000000 ] - [ -0.0006900700000000, -0.0003325200000000, 0.0001178300000000 ] - [ -0.0002949100000000, -0.0003501000000000, 0.0003443500000000 ] - [ -0.0001162300000000, -0.0006471800000000, -0.0013550300000000 ] - [ -0.0001430000000000, 0.0002765200000000, -0.0002860200000000 ] - [ 0.0013425300000000, 0.0002553600000000, 0.0002488400000000 ] - [ -0.0001145600000000, 0.0003894700000000, -0.0004859300000000 ] - [ 0.0005218200000000, -0.0010387900000000, -0.0004355400000000 ] - [ 0.0012221200000000, -0.0003706400000000, 0.0002862900000000 ] - [ 0.0004656800000000, -0.0004429800000000, -0.0002521500000000 ] - [ 0.0006367400000000, -0.0001878200000000, -0.0007268100000000 ] - [ -0.0013211100000000, 0.0000285700000000, 0.0002016100000000 ] - [ -0.0006571200000000, -0.0000495400000000, 0.0002077500000000 ] - [ -0.0011027800000000, -0.0000966100000000, 0.0003354000000000 ] - [ -0.0006758400000000, -0.0000002800000000, 0.0002145800000000 ] - [ 0.0001283600000000, -0.0001250500000000, 0.0000731500000000 ] - [ 0.0004797000000000, 0.0000854600000000, 0.0002347600000000 ] - [ 0.0004725000000000, 0.0000140700000000, 0.0003251500000000 ] - [ 0.0006224300000000, -0.0000138600000000, 0.0002187300000000 ] - [ 0.0024399200000000, -0.0001047100000000, -0.0005713400000000 ] - [ 0.0008135100000000, -0.0002616500000000, -0.0001428300000000 ] - [ 0.0010101700000000, 0.0011842400000000, 0.0005744900000000 ] - [ 0.0007442400000000, -0.0001423300000000, -0.0002396600000000 ] - [ 0.0000240400000000, 0.0002948000000000, -0.0003668500000000 ] - [ -0.0006198800000000, -0.0000984100000000, -0.0001909800000000 ] - [ 0.0087889600000000, -0.0044410800000000, 0.0047640200000000 ] - [ -0.0006223500000000, -0.0001128800000000, -0.0003015000000000 ] - [ -0.0008133000000000, 0.0001263900000000, -0.0005472100000000 ] - [ -0.0008169300000000, -0.0000935000000000, -0.0005208900000000 ] - [ -0.0009522500000000, 0.0001128300000000, -0.0005069500000000 ] - [ -0.0007317700000000, -0.0000151800000000, -0.0005231400000000 ] - [ -0.0003012800000000, -0.0007473500000000, 0.0019085800000000 ] - [ -0.0005340200000000, -0.0000933000000000, 0.0004775400000000 ] - [ 0.0004569600000000, 0.0000639000000000, -0.0007547500000000 ] - [ -0.0005067300000000, 0.0000418600000000, 0.0004917800000000 ] - [ 0.0144317300000000, 0.0115814200000000, 0.0108304900000000 ] - [ 0.0007518000000000, -0.0001365700000000, 0.0005050600000000 ] - [ 0.0015006400000000, -0.0006825100000000, 0.0010964500000000 ] - [ 0.0007132300000000, -0.0000300500000000, 0.0005106100000000 ] - [ 0.0000010800000000, 0.0000839200000000, -0.0004277600000000 ] - [ 0.0006460000000000, -0.0000182200000000, -0.0005181500000000 ] - [ 0.0005239400000000, 0.0000576600000000, -0.0005289100000000 ] - [ 0.0006414800000000, -0.0000411700000000, -0.0004815800000000 ] - [ 0.0017745700000000, -0.0016841300000000, -0.0020155900000000 ] - [ 0.0001263700000000, 0.0000979700000000, -0.0002745600000000 ] - [ 0.0003691600000000, 0.0001325500000000, 0.0005493900000000 ] - [ 0.0001001600000000, 0.0000261600000000, -0.0002682600000000 ] - [ -0.0001171600000000, -0.0000867100000000, -0.0004287200000000 ] - [ -0.0000143700000000, 0.0001655800000000, -0.0002431200000000 ] - [ 0.0002710200000000, -0.0009520000000000, -0.0001168300000000 ] - [ -0.0000534100000000, 0.0000488900000000, -0.0003049500000000 ] - [ 0.0005926100000000, 0.0004476200000000, 0.0001302700000000 ] - [ -0.0001060200000000, 0.0000004200000000, 0.0002472000000000 ] - [ -0.0000719000000000, 0.0000083700000000, 0.0003401600000000 ] - [ -0.0000828000000000, -0.0000360100000000, 0.0003045700000000 ] - [ 0.0014020800000000, 0.0007359100000000, -0.0000436800000000 ] - [ 0.0000699400000000, 0.0000085600000000, 0.0002862500000000 ] - [ 0.0002982000000000, -0.0000675600000000, 0.0003932900000000 ] - [ 0.0000730100000000, 0.0000215600000000, 0.0002574900000000 ] - [ 0.0014084400000000, -0.0008019900000000, 0.0011182400000000 ] - [ 0.0000112100000000, 0.0000638700000000, -0.0000108500000000 ] - [ 0.0006629000000000, -0.0000488500000000, -0.0005493500000000 ] - [ 0.0000028600000000, 0.0000283000000000, 0.0000107800000000 ] - [ -0.0000634000000000, -0.0000005100000000, 0.0000072700000000 ] - [ 0.0000911200000000, 0.0000931200000000, -0.0000536000000000 ] - [ 0.0004900600000000, -0.0006965900000000, -0.0001519300000000 ] - [ 0.0000783900000000, 0.0000641800000000, 0.0000785000000000 ] - [ 0.0005854500000000, 0.0005322400000000, -0.0000245000000000 ] - [ -0.0000532200000000, 0.0000235400000000, 0.0000096100000000 ] - [ 0.0000932500000000, 0.0000864600000000, 0.0000621700000000 ] - [ 0.0000442300000000, -0.0001121000000000, 0.0000003900000000 ] - [ 0.0001261400000000, -0.0001340200000000, -0.0004000000000000 ] - [ -0.0000026900000000, 0.0000384400000000, 0.0000050400000000 ] - [ 0.0038500100000000, 0.0013841800000000, 0.0016210800000000 ] - [ -0.0000010900000000, 0.0000175800000000, -0.0000047600000000 ] - [ -0.0606118900000000, -0.0180990300000000, 0.0206012500000000 ] - [ -0.0001025100000000, -0.0002552700000000, -0.0004218500000000 ] - [ -0.0003526600000000, -0.0004917600000000, -0.0005966600000000 ] - [ -0.0001444700000000, -0.0002975300000000, -0.0004212700000000 ] - [ -0.0031378500000000, 0.0009777700000000, -0.0025967200000000 ] - [ 0.0000457500000000, 0.0004991100000000, -0.0003679800000000 ] - [ -0.0031389000000000, -0.0022082500000000, -0.0015791400000000 ] - [ 0.0000457900000000, 0.0004208500000000, -0.0003411000000000 ] - [ 0.0002180000000000, -0.0003893600000000, 0.0003984100000000 ] - [ 0.0002185500000000, -0.0004042300000000, 0.0003573000000000 ] - [ 0.0002628800000000, -0.0003516700000000, 0.0005486500000000 ] - [ 0.0002626100000000, -0.0003857700000000, 0.0003287000000000 ] - [ 0.0002088300000000, 0.0002937400000000, 0.0002281100000000 ] - [ -0.0000593800000000, 0.0003682200000000, 0.0004686100000000 ] - [ 0.0000927000000000, 0.0004327800000000, 0.0004492700000000 ] - [ -0.0000745500000000, 0.0003587100000000, 0.0004121900000000 ] - [ 0.0003311800000000, 0.0004036500000000, 0.0002598100000000 ] - [ 0.0001523900000000, 0.0004245600000000, 0.0004314800000000 ] - [ 0.0004861900000000, 0.0003103000000000, 0.0002922700000000 ] - [ 0.0001539300000000, 0.0003635000000000, 0.0004457100000000 ] - [ 0.0003677300000000, -0.0002448000000000, 0.0004361000000000 ] - [ -0.0001072500000000, -0.0003288600000000, 0.0004122900000000 ] - [ 0.0001359800000000, -0.0004588900000000, 0.0004837800000000 ] - [ -0.0000730300000000, -0.0003276500000000, 0.0004156200000000 ] - [ -0.0050544000000000, 0.0002962000000000, -0.0042246400000000 ] - [ -0.0003414900000000, 0.0005768500000000, -0.0001676500000000 ] - [ -0.0008503200000000, 0.0004482700000000, -0.0000968600000000 ] - [ -0.0001906300000000, 0.0004232500000000, -0.0004792800000000 ] - [ -0.0003610100000000, -0.0001093700000000, -0.0004140800000000 ] - [ -0.0004292000000000, 0.0002200000000000, -0.0005763500000000 ] - [ -0.0004286000000000, -0.0005320700000000, -0.0000476000000000 ] - [ -0.0003615100000000, -0.0005400300000000, -0.0003158100000000 ] - [ 0.0004869600000000, -0.0001364900000000, 0.0005681500000000 ] - [ 0.0002098400000000, 0.0000768000000000, 0.0005408200000000 ] - [ 0.0004831400000000, -0.0000169900000000, 0.0007593400000000 ] - [ 0.0002055000000000, 0.0000133100000000, 0.0005770300000000 ] - [ 0.0000355400000000, -0.0002196900000000, 0.0006126800000000 ] - [ -0.0001083900000000, 0.0000859300000000, 0.0005225500000000 ] - [ -0.0000737000000000, -0.0000566600000000, 0.0004851800000000 ] - [ -0.0001677900000000, 0.0000467900000000, 0.0005969300000000 ] - [ -0.0022576200000000, 0.0030839000000000, 0.0009418100000000 ] - [ -0.0002950500000000, 0.0000424000000000, -0.0006396000000000 ] - [ -0.0007097400000000, -0.0002713800000000, -0.0013417600000000 ] - [ -0.0003225800000000, -0.0000137300000000, -0.0004712800000000 ] - [ -0.0007888900000000, -0.0009335600000000, 0.0026786800000000 ] - [ 0.0001602600000000, 0.0001032100000000, -0.0006078200000000 ] - [ -0.0053058000000000, 0.0038641100000000, -0.0017878500000000 ] - [ 0.0001405900000000, 0.0000188700000000, -0.0005577100000000 ]- atom: 97 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0008561700000000, -0.0012690300000000, -0.0002413800000000 ] - [ -0.0003032700000000, -0.0002101700000000, -0.0003380000000000 ] - [ -0.0205062500000000, 0.0073375900000000, 0.0176942000000000 ] - [ -0.0003104600000000, -0.0002756300000000, -0.0003342700000000 ] - [ -0.0212520600000000, -0.0145796200000000, 0.0159360600000000 ] - [ 0.0002253100000000, 0.0004487800000000, -0.0003946600000000 ] - [ -0.0005162100000000, 0.0001127400000000, -0.0007391400000000 ] - [ 0.0002478700000000, 0.0003901800000000, -0.0003445500000000 ] - [ 0.0004111400000000, -0.0003774900000000, 0.0004054600000000 ] - [ 0.0005340600000000, -0.0002124100000000, 0.0002627400000000 ] - [ 0.0003292600000000, -0.0003667300000000, 0.0003247400000000 ] - [ 0.0004363200000000, -0.0003002000000000, 0.0003863800000000 ] - [ -0.0000370800000000, 0.0002492300000000, 0.0002556400000000 ] - [ -0.0001455300000000, 0.0004410500000000, 0.0003300700000000 ] - [ 0.0000236500000000, 0.0002981600000000, 0.0004814400000000 ] - [ -0.0002242500000000, 0.0003404900000000, 0.0003840800000000 ] - [ 0.0009649500000000, 0.0001536300000000, 0.0003701700000000 ] - [ 0.0003186300000000, 0.0003650000000000, 0.0003445800000000 ] - [ 0.0005702500000000, 0.0002539700000000, 0.0001944800000000 ] - [ 0.0003049900000000, 0.0003928400000000, 0.0003782800000000 ] - [ 0.0002765800000000, -0.0004444300000000, 0.0002256000000000 ] - [ -0.0002615900000000, -0.0002602500000000, 0.0003396700000000 ] - [ 0.0001296400000000, -0.0003399600000000, 0.0005922100000000 ] - [ -0.0002628000000000, -0.0003223500000000, 0.0003675000000000 ] - [ -0.0004406100000000, 0.0013186000000000, 0.0006407800000000 ] - [ -0.0004157100000000, 0.0003961900000000, -0.0004253800000000 ] - [ -0.0018994900000000, 0.0004193900000000, -0.0009635800000000 ] - [ -0.0004434900000000, 0.0002834700000000, -0.0002261600000000 ] - [ 0.0000330000000000, 0.0003670600000000, -0.0002748800000000 ] - [ -0.0006667600000000, -0.0002985000000000, -0.0009944500000000 ] - [ 0.0000900900000000, -0.0002289800000000, -0.0004580300000000 ] - [ -0.0000812000000000, -0.0004847100000000, 0.0000165500000000 ] - [ 0.0000189300000000, -0.0000281900000000, 0.0002402100000000 ] - [ -0.0006439500000000, 0.0000497000000000, 0.0002332600000000 ] - [ -0.0001992500000000, 0.0000959700000000, 0.0001048800000000 ] - [ -0.0006255900000000, 0.0000004700000000, 0.0002263200000000 ] - [ 0.0011700100000000, 0.0001229800000000, 0.0003680700000000 ] - [ 0.0008195600000000, -0.0000853000000000, 0.0002057600000000 ] - [ 0.0008265400000000, -0.0000139800000000, 0.0001152100000000 ] - [ 0.0006765300000000, 0.0000142000000000, 0.0002220200000000 ] - [ -0.0011447800000000, 0.0001009000000000, 0.0001337400000000 ] - [ 0.0004866400000000, 0.0002618900000000, -0.0002974300000000 ] - [ 0.0002899400000000, -0.0011827400000000, -0.0010146000000000 ] - [ 0.0005550300000000, 0.0001429000000000, -0.0002016700000000 ] - [ -0.0013242400000000, -0.0002951900000000, -0.0000741800000000 ] - [ -0.0006813400000000, 0.0000987800000000, -0.0002493400000000 ] - [ -0.0099959800000000, 0.0042292300000000, -0.0050087900000000 ] - [ -0.0006789400000000, 0.0001131700000000, -0.0001389700000000 ] - [ -0.0005365600000000, -0.0001269500000000, -0.0004578300000000 ] - [ -0.0005345300000000, 0.0000935600000000, -0.0004846200000000 ] - [ -0.0003993400000000, -0.0001125400000000, -0.0004992300000000 ] - [ -0.0006191400000000, 0.0000150300000000, -0.0004827600000000 ] - [ -0.0010509200000000, 0.0007477000000000, -0.0009035300000000 ] - [ -0.0008164200000000, 0.0000937400000000, 0.0005288700000000 ] - [ -0.0018050600000000, -0.0000646200000000, 0.0017601500000000 ] - [ -0.0008446600000000, -0.0000411100000000, 0.0005140200000000 ] - [ -0.0132244300000000, -0.0119355000000000, -0.0101319700000000 ] - [ 0.0005967100000000, 0.0001368900000000, 0.0005007800000000 ] - [ -0.0001503500000000, 0.0006834600000000, -0.0000957900000000 ] - [ 0.0006353800000000, 0.0000303300000000, 0.0004952900000000 ] - [ 0.0013448200000000, -0.0000824100000000, -0.0005783500000000 ] - [ 0.0007028600000000, 0.0000183200000000, -0.0004875900000000 ] - [ 0.0008245400000000, -0.0000576700000000, -0.0004771600000000 ] - [ 0.0007074900000000, 0.0000413100000000, -0.0005242600000000 ] - [ -0.0015854700000000, 0.0016675800000000, 0.0014512900000000 ] - [ 0.0000412100000000, -0.0000980700000000, -0.0002675800000000 ] - [ -0.0002010000000000, -0.0001330900000000, -0.0010911400000000 ] - [ 0.0000673300000000, -0.0000262800000000, -0.0002738100000000 ] - [ -0.0000524800000000, 0.0000868200000000, -0.0001140700000000 ] - [ -0.0001553500000000, -0.0001654000000000, -0.0002988800000000 ] - [ -0.0004406600000000, 0.0009514100000000, -0.0004227500000000 ] - [ -0.0001164400000000, -0.0000491900000000, -0.0002373100000000 ] - [ -0.0007641900000000, -0.0004500400000000, 0.0004112600000000 ] - [ -0.0000634300000000, -0.0000007500000000, 0.0002950500000000 ] - [ -0.0000979400000000, -0.0000077800000000, 0.0002026400000000 ] - [ -0.0000868500000000, 0.0000360900000000, 0.0002377700000000 ] - [ -0.0012401900000000, -0.0007384300000000, 0.0005893800000000 ] - [ 0.0000975800000000, -0.0000085400000000, 0.0002560900000000 ] - [ -0.0001306600000000, 0.0000677700000000, 0.0001495700000000 ] - [ 0.0000944800000000, -0.0000215900000000, 0.0002848700000000 ] - [ -0.0014256700000000, 0.0008067700000000, -0.0011319800000000 ] - [ -0.0000123100000000, -0.0000638800000000, 0.0000109400000000 ] - [ -0.0006638600000000, 0.0000495100000000, 0.0005486300000000 ] - [ -0.0000039800000000, -0.0000283400000000, -0.0000106300000000 ] - [ 0.0000623700000000, 0.0000005400000000, -0.0000075100000000 ] - [ -0.0000922900000000, -0.0000933200000000, 0.0000538700000000 ] - [ -0.0004898000000000, 0.0006959500000000, 0.0001531900000000 ] - [ -0.0000796500000000, -0.0000641800000000, -0.0000785200000000 ] - [ -0.0005866000000000, -0.0005304100000000, 0.0000236800000000 ] - [ 0.0000518800000000, -0.0000231800000000, -0.0000095600000000 ] - [ -0.0000948300000000, -0.0000865900000000, -0.0000616400000000 ] - [ -0.0000452200000000, 0.0001119700000000, -0.0000002200000000 ] - [ -0.0001277200000000, 0.0001349600000000, 0.0004017600000000 ] - [ 0.0000016400000000, -0.0000385000000000, -0.0000049300000000 ] - [ -0.0037896100000000, -0.0013600700000000, -0.0015959400000000 ] - [ 0.0000000900000000, -0.0000176800000000, 0.0000049000000000 ] - [ 0.0605704700000000, 0.0171607200000000, -0.0214242200000000 ] - [ -0.0001169500000000, -0.0004724100000000, -0.0004005100000000 ] - [ 0.0001337200000000, -0.0002343700000000, -0.0002250600000000 ] - [ -0.0000749600000000, -0.0004301700000000, -0.0004011100000000 ] - [ 0.0033571500000000, -0.0002542300000000, 0.0017822500000000 ] - [ 0.0001713500000000, 0.0002289300000000, -0.0004538000000000 ] - [ 0.0033561500000000, 0.0029335700000000, 0.0007499000000000 ] - [ 0.0001713700000000, 0.0003069900000000, -0.0004805100000000 ] - [ -0.0000014700000000, -0.0003387900000000, 0.0004233100000000 ] - [ -0.0000010000000000, -0.0003243200000000, 0.0004643400000000 ] - [ -0.0000452000000000, -0.0003763300000000, 0.0002740600000000 ] - [ -0.0000455100000000, -0.0003423700000000, 0.0004934400000000 ] - [ -0.0004276100000000, 0.0004333900000000, 0.0005938500000000 ] - [ -0.0001602100000000, 0.0003593000000000, 0.0003537400000000 ] - [ -0.0003121600000000, 0.0002948900000000, 0.0003732800000000 ] - [ -0.0001449500000000, 0.0003686800000000, 0.0004105200000000 ] - [ -0.0001142700000000, 0.0003236800000000, 0.0005624200000000 ] - [ 0.0000648300000000, 0.0003027800000000, 0.0003912800000000 ] - [ -0.0002692800000000, 0.0004181700000000, 0.0005314100000000 ] - [ 0.0000632500000000, 0.0003638500000000, 0.0003769200000000 ] - [ -0.0005873100000000, -0.0004830000000000, 0.0003841700000000 ] - [ -0.0001122400000000, -0.0003994500000000, 0.0004095400000000 ] - [ -0.0003545700000000, -0.0002693600000000, 0.0003390200000000 ] - [ -0.0001464300000000, -0.0004006500000000, 0.0004063900000000 ] - [ 0.0048336500000000, 0.0004597200000000, 0.0033999300000000 ] - [ 0.0001224100000000, 0.0001512300000000, -0.0006542800000000 ] - [ 0.0006312000000000, 0.0002787700000000, -0.0007237800000000 ] - [ -0.0000284500000000, 0.0003046700000000, -0.0003426400000000 ] - [ 0.0005806300000000, -0.0006172500000000, -0.0004098200000000 ] - [ 0.0006450700000000, -0.0009472600000000, -0.0002470900000000 ] - [ 0.0006457000000000, -0.0001954800000000, -0.0007739800000000 ] - [ 0.0005801600000000, -0.0001879500000000, -0.0005056900000000 ] - [ -0.0001024300000000, 0.0001377200000000, 0.0005598900000000 ] - [ 0.0001745900000000, -0.0000771700000000, 0.0005873800000000 ] - [ -0.0000986800000000, 0.0000165300000000, 0.0003698300000000 ] - [ 0.0001790600000000, -0.0000134500000000, 0.0005510300000000 ] - [ -0.0004202200000000, 0.0002202400000000, 0.0005148200000000 ] - [ -0.0002764100000000, -0.0000862300000000, 0.0006053200000000 ] - [ -0.0003113500000000, 0.0000565200000000, 0.0006428600000000 ] - [ -0.0002169100000000, -0.0000468800000000, 0.0005311600000000 ] - [ 0.0018691200000000, -0.0030914900000000, -0.0020692000000000 ] - [ -0.0000922000000000, -0.0000435000000000, -0.0004880600000000 ] - [ 0.0003220800000000, 0.0002721000000000, 0.0002146600000000 ] - [ -0.0000639400000000, 0.0000138600000000, -0.0006565100000000 ] - [ 0.0011703400000000, 0.0009362000000000, -0.0038043000000000 ] - [ 0.0002224100000000, -0.0001032200000000, -0.0005199400000000 ] - [ 0.0056952600000000, -0.0038545700000000, 0.0006486000000000 ] - [ 0.0002420500000000, -0.0000189400000000, -0.0005699500000000 ]- atom: 97 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0002170900000000, 0.0015394200000000, -0.0004230800000000 ] - [ -0.0002863400000000, -0.0009174700000000, -0.0004469800000000 ] - [ -0.0038793800000000, 0.0031427600000000, 0.0017614000000000 ] - [ -0.0002881500000000, -0.0009280600000000, -0.0004233800000000 ] - [ 0.0158934900000000, 0.0138062000000000, -0.0134790500000000 ] - [ 0.0003004900000000, -0.0003639700000000, -0.0002903500000000 ] - [ 0.0000072200000000, 0.0012843200000000, -0.0007584300000000 ] - [ 0.0003157700000000, -0.0002121300000000, -0.0002689200000000 ] - [ 0.0003853900000000, -0.0004889700000000, 0.0003590100000000 ] - [ 0.0000299000000000, -0.0003854200000000, 0.0003999700000000 ] - [ 0.0003251100000000, -0.0004554900000000, 0.0003973600000000 ] - [ 0.0001432600000000, -0.0003161800000000, 0.0003386500000000 ] - [ -0.0002113400000000, 0.0004333000000000, 0.0002738400000000 ] - [ -0.0004675400000000, -0.0000018700000000, 0.0003785100000000 ] - [ 0.0000950700000000, 0.0004495800000000, 0.0005166600000000 ] - [ -0.0003830600000000, 0.0001032500000000, 0.0002924000000000 ] - [ 0.0004563900000000, 0.0008112700000000, 0.0005115500000000 ] - [ 0.0002782300000000, -0.0000202900000000, 0.0002950700000000 ] - [ 0.0003661500000000, 0.0006666400000000, 0.0003515200000000 ] - [ 0.0002567100000000, 0.0000335000000000, 0.0003065100000000 ] - [ -0.0010001100000000, 0.0004125200000000, 0.0004117200000000 ] - [ -0.0002512700000000, -0.0007175900000000, 0.0003940900000000 ] - [ -0.0002237600000000, 0.0001733900000000, 0.0002594400000000 ] - [ -0.0002585500000000, -0.0006759900000000, 0.0004199600000000 ] - [ -0.0002022500000000, -0.0002504300000000, -0.0015897100000000 ] - [ -0.0001687600000000, -0.0003527000000000, -0.0000563200000000 ] - [ -0.0012819000000000, -0.0005948500000000, 0.0008884900000000 ] - [ -0.0001059200000000, -0.0002845400000000, -0.0004036500000000 ] - [ 0.0001577300000000, -0.0014307900000000, -0.0003313900000000 ] - [ 0.0007060100000000, -0.0019610800000000, -0.0010065100000000 ] - [ 0.0002249900000000, -0.0008659800000000, -0.0005404600000000 ] - [ 0.0002988200000000, -0.0005986000000000, -0.0000638200000000 ] - [ -0.0013979400000000, 0.0005257500000000, 0.0000692100000000 ] - [ -0.0006119400000000, -0.0003388600000000, 0.0002006900000000 ] - [ -0.0005588400000000, 0.0004492900000000, 0.0002630200000000 ] - [ -0.0006302900000000, -0.0002756100000000, 0.0002067100000000 ] - [ 0.0003305800000000, 0.0000891600000000, 0.0000165400000000 ] - [ 0.0008340300000000, -0.0003189000000000, 0.0002924600000000 ] - [ 0.0004451800000000, 0.0000620400000000, 0.0002871000000000 ] - [ 0.0007085000000000, -0.0001741500000000, 0.0002188800000000 ] - [ 0.0016373100000000, -0.0014130200000000, 0.0008882800000000 ] - [ 0.0005307600000000, -0.0006479600000000, -0.0003611800000000 ] - [ 0.0008149700000000, -0.0001132700000000, -0.0005557900000000 ] - [ 0.0005784700000000, -0.0005480800000000, -0.0000519300000000 ] - [ -0.0003534200000000, 0.0008360200000000, -0.0007602000000000 ] - [ -0.0006801300000000, -0.0005223400000000, -0.0001990300000000 ] - [ -0.0103770100000000, 0.0096214000000000, -0.0067804500000000 ] - [ -0.0006688100000000, -0.0005684800000000, -0.0002737400000000 ] - [ -0.0005997400000000, 0.0000995500000000, -0.0004833000000000 ] - [ -0.0008188200000000, -0.0002508900000000, -0.0005667200000000 ] - [ -0.0005402100000000, 0.0000706600000000, -0.0005476900000000 ] - [ -0.0007154800000000, -0.0002071800000000, -0.0004452700000000 ] - [ -0.0006084700000000, -0.0005591600000000, 0.0016666300000000 ] - [ -0.0006005300000000, -0.0005126800000000, 0.0003114100000000 ] - [ -0.0007428200000000, -0.0010910600000000, -0.0007142300000000 ] - [ -0.0006669700000000, -0.0006274500000000, 0.0006938000000000 ] - [ 0.0144484400000000, 0.0153522200000000, 0.0118217700000000 ] - [ 0.0007252700000000, -0.0005605600000000, 0.0004962500000000 ] - [ -0.0000465200000000, 0.0012202400000000, 0.0002678000000000 ] - [ 0.0006993200000000, -0.0004621400000000, 0.0005211400000000 ] - [ 0.0009798100000000, 0.0004819100000000, -0.0006030400000000 ] - [ 0.0006328200000000, -0.0003002600000000, -0.0005182900000000 ] - [ 0.0007550900000000, 0.0003755500000000, -0.0003904600000000 ] - [ 0.0006387500000000, -0.0002757100000000, -0.0004803900000000 ] - [ -0.0013337000000000, -0.0010803300000000, 0.0008203200000000 ] - [ 0.0001531800000000, 0.0003244700000000, -0.0002772800000000 ] - [ -0.0003519000000000, -0.0003925500000000, -0.0010567500000000 ] - [ 0.0001352800000000, 0.0002481900000000, -0.0002683300000000 ] - [ -0.0003231400000000, -0.0001229400000000, -0.0004235100000000 ] - [ 0.0000496100000000, 0.0002269000000000, -0.0002408500000000 ] - [ -0.0007177500000000, 0.0004548800000000, -0.0000607100000000 ] - [ 0.0000851900000000, 0.0003496700000000, -0.0002869200000000 ] - [ 0.0007394500000000, 0.0006608300000000, 0.0001134000000000 ] - [ -0.0003048600000000, 0.0002474900000000, 0.0003379300000000 ] - [ 0.0001823900000000, -0.0001004800000000, 0.0003801000000000 ] - [ -0.0002031800000000, 0.0001648300000000, 0.0002223900000000 ] - [ 0.0005276100000000, -0.0007698200000000, -0.0004750100000000 ] - [ 0.0000264100000000, 0.0002118500000000, 0.0002818600000000 ] - [ 0.0002863700000000, -0.0003108800000000, 0.0005247200000000 ] - [ 0.0000247500000000, 0.0002008800000000, 0.0002557500000000 ] - [ -0.0003371400000000, -0.0012370000000000, -0.0003138700000000 ] - [ 0.0000305700000000, 0.0002568300000000, 0.0000021900000000 ] - [ -0.0003457200000000, -0.0001367400000000, 0.0003826800000000 ] - [ 0.0000236300000000, 0.0002257200000000, -0.0000070900000000 ] - [ -0.0001791200000000, -0.0000224300000000, 0.0000174300000000 ] - [ 0.0001978600000000, 0.0002133700000000, -0.0000475900000000 ] - [ -0.0007485000000000, 0.0006531200000000, 0.0000251800000000 ] - [ 0.0002809800000000, 0.0003075000000000, 0.0000604300000000 ] - [ 0.0006655300000000, 0.0006682400000000, 0.0000878100000000 ] - [ -0.0002591300000000, 0.0003030800000000, 0.0000063500000000 ] - [ 0.0002650400000000, -0.0000632600000000, -0.0001407000000000 ] - [ -0.0001391000000000, 0.0001461400000000, 0.0000260200000000 ] - [ 0.0002856100000000, -0.0004539700000000, -0.0005477900000000 ] - [ -0.0000503100000000, 0.0002269800000000, 0.0000046100000000 ] - [ 0.0015067100000000, -0.0012810300000000, 0.0012170200000000 ] - [ -0.0000504900000000, 0.0002604900000000, -0.0000088100000000 ] - [ -0.0178935500000000, -0.0539409700000000, 0.0074693100000000 ] - [ -0.0000006800000000, 0.0002132400000000, -0.0004834900000000 ] - [ -0.0002376100000000, -0.0011827400000000, -0.0002505700000000 ] - [ -0.0000429300000000, 0.0001456700000000, -0.0004719900000000 ] - [ -0.0024596500000000, 0.0010756400000000, -0.0044802100000000 ] - [ 0.0001658900000000, 0.0009271800000000, -0.0002728200000000 ] - [ 0.0007235900000000, 0.0010747500000000, 0.0021503200000000 ] - [ 0.0002442300000000, 0.0009269800000000, -0.0004270300000000 ] - [ 0.0001489300000000, -0.0002892700000000, 0.0003813700000000 ] - [ 0.0001344800000000, -0.0002888100000000, 0.0004514100000000 ] - [ 0.0001308200000000, -0.0002603900000000, 0.0004874900000000 ] - [ 0.0000966900000000, -0.0002596400000000, 0.0003378700000000 ] - [ -0.0000390900000000, 0.0002724700000000, 0.0004256800000000 ] - [ -0.0001136300000000, 0.0006046200000000, 0.0004288100000000 ] - [ -0.0001782500000000, 0.0000767600000000, 0.0003548800000000 ] - [ -0.0001041400000000, 0.0005752800000000, 0.0004124900000000 ] - [ 0.0001488000000000, 0.0002377800000000, 0.0003431700000000 ] - [ 0.0001700700000000, 0.0006403400000000, 0.0004251100000000 ] - [ 0.0000550600000000, 0.0000196300000000, 0.0005547400000000 ] - [ 0.0001088400000000, 0.0006593700000000, 0.0003359500000000 ] - [ 0.0000097700000000, -0.0011150600000000, 0.0005121900000000 ] - [ -0.0000739600000000, -0.0000350600000000, 0.0004551100000000 ] - [ -0.0002041900000000, -0.0007273600000000, 0.0003519000000000 ] - [ -0.0000728800000000, -0.0000759700000000, 0.0004220300000000 ] - [ -0.0000280700000000, 0.0117678100000000, -0.0006715400000000 ] - [ -0.0003221100000000, 0.0010990200000000, -0.0001847500000000 ] - [ -0.0001939100000000, -0.0002197700000000, -0.0001748300000000 ] - [ -0.0001683100000000, 0.0008912200000000, -0.0004468600000000 ] - [ 0.0002873100000000, 0.0004787800000000, -0.0009729600000000 ] - [ 0.0002757700000000, 0.0003176700000000, 0.0000764400000000 ] - [ -0.0004758500000000, 0.0003181000000000, 0.0000474200000000 ] - [ -0.0001429300000000, 0.0004778800000000, -0.0009590100000000 ] - [ 0.0005241700000000, -0.0005674400000000, 0.0005627400000000 ] - [ 0.0001896800000000, 0.0003321000000000, 0.0005415300000000 ] - [ 0.0000343100000000, -0.0003440700000000, 0.0004124400000000 ] - [ 0.0001862200000000, 0.0002820100000000, 0.0005892900000000 ] - [ -0.0000705000000000, -0.0000842000000000, 0.0006196300000000 ] - [ -0.0002485100000000, 0.0002267700000000, 0.0005604700000000 ] - [ -0.0000823500000000, -0.0000888100000000, 0.0006117000000000 ] - [ -0.0002290100000000, 0.0001677400000000, 0.0005041900000000 ] - [ -0.0003887800000000, 0.0058555500000000, -0.0002461900000000 ] - [ -0.0000105800000000, 0.0009570500000000, -0.0007204700000000 ] - [ -0.0000809100000000, -0.0003548000000000, -0.0010563500000000 ] - [ -0.0002500600000000, 0.0004144500000000, -0.0004812700000000 ] - [ -0.0007665000000000, -0.0011013600000000, 0.0036716200000000 ] - [ 0.0002008200000000, 0.0005754100000000, -0.0005797600000000 ] - [ 0.0051443100000000, -0.0020473700000000, -0.0046466400000000 ] - [ 0.0001861600000000, 0.0005420000000000, -0.0005455800000000 ]- atom: 97 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0007750600000000, -0.0022094000000000, -0.0002889100000000 ] - [ -0.0002703700000000, 0.0002438100000000, -0.0002635100000000 ] - [ 0.0033861400000000, -0.0038871000000000, -0.0025580600000000 ] - [ -0.0002690700000000, 0.0002547000000000, -0.0002872100000000 ] - [ -0.0149129900000000, -0.0129731900000000, 0.0123688400000000 ] - [ 0.0002563200000000, 0.0010366700000000, -0.0004212900000000 ] - [ 0.0005506200000000, -0.0006092900000000, 0.0000461300000000 ] - [ 0.0002409900000000, 0.0008844600000000, -0.0004428300000000 ] - [ 0.0001722900000000, -0.0001834700000000, 0.0003528800000000 ] - [ 0.0005274400000000, -0.0002876500000000, 0.0003130100000000 ] - [ 0.0002326900000000, -0.0002167600000000, 0.0003147400000000 ] - [ 0.0004133100000000, -0.0003568100000000, 0.0003730100000000 ] - [ -0.0003463600000000, 0.0002390500000000, 0.0004361300000000 ] - [ -0.0000894200000000, 0.0006755200000000, 0.0003315700000000 ] - [ -0.0006511600000000, 0.0002231200000000, 0.0001939200000000 ] - [ -0.0001745300000000, 0.0005696300000000, 0.0004176300000000 ] - [ 0.0001004200000000, -0.0001372400000000, 0.0001989100000000 ] - [ 0.0002787800000000, 0.0006925500000000, 0.0004152400000000 ] - [ 0.0001907100000000, 0.0000070600000000, 0.0003591800000000 ] - [ 0.0002999700000000, 0.0006389100000000, 0.0004036400000000 ] - [ 0.0004412200000000, -0.0010846900000000, 0.0003002200000000 ] - [ -0.0003062200000000, 0.0000445400000000, 0.0003178300000000 ] - [ -0.0003339600000000, -0.0008451700000000, 0.0004524700000000 ] - [ -0.0002983500000000, 0.0000028700000000, 0.0002919000000000 ] - [ -0.0003532400000000, 0.0009198700000000, 0.0008718700000000 ] - [ -0.0003888900000000, 0.0010239500000000, -0.0006542200000000 ] - [ 0.0007262700000000, 0.0012697700000000, -0.0016061200000000 ] - [ -0.0004503200000000, 0.0009558100000000, -0.0003089600000000 ] - [ 0.0003961000000000, 0.0007542100000000, -0.0003760500000000 ] - [ -0.0001503400000000, 0.0012956000000000, 0.0002994600000000 ] - [ 0.0003314100000000, 0.0001931800000000, -0.0001718100000000 ] - [ 0.0002569700000000, -0.0000754300000000, -0.0006456600000000 ] - [ 0.0000961500000000, -0.0005248700000000, 0.0003718000000000 ] - [ -0.0006878600000000, 0.0003385700000000, 0.0002400600000000 ] - [ -0.0007409400000000, -0.0004491000000000, 0.0001776800000000 ] - [ -0.0006699600000000, 0.0002754800000000, 0.0002339400000000 ] - [ 0.0009690200000000, -0.0000880600000000, 0.0004246700000000 ] - [ 0.0004664600000000, 0.0003178000000000, 0.0001480400000000 ] - [ 0.0008544600000000, -0.0000613600000000, 0.0001530400000000 ] - [ 0.0005912900000000, 0.0001738400000000, 0.0002216200000000 ] - [ -0.0003409100000000, 0.0014102500000000, -0.0013230500000000 ] - [ 0.0007711100000000, 0.0006471200000000, -0.0000789500000000 ] - [ 0.0004865600000000, 0.0001146300000000, 0.0001130600000000 ] - [ 0.0007212600000000, 0.0005479100000000, -0.0003898900000000 ] - [ -0.0009460200000000, -0.0008349200000000, 0.0003180200000000 ] - [ -0.0006202800000000, 0.0005216300000000, -0.0002413100000000 ] - [ 0.0094070400000000, -0.0098385100000000, 0.0066703700000000 ] - [ -0.0006317300000000, 0.0005676000000000, -0.0001671400000000 ] - [ -0.0007491600000000, -0.0000985900000000, -0.0005225400000000 ] - [ -0.0005318400000000, 0.0002499700000000, -0.0004392400000000 ] - [ -0.0008092600000000, -0.0000697900000000, -0.0004582600000000 ] - [ -0.0006341400000000, 0.0002064700000000, -0.0005606900000000 ] - [ -0.0007440000000000, 0.0005611800000000, -0.0006622100000000 ] - [ -0.0007486300000000, 0.0005120900000000, 0.0006955100000000 ] - [ -0.0006040000000000, 0.0010913600000000, 0.0017197200000000 ] - [ -0.0006840400000000, 0.0006273700000000, 0.0003115300000000 ] - [ -0.0135879200000000, -0.0156812500000000, -0.0112765500000000 ] - [ 0.0006244200000000, 0.0005597100000000, 0.0005095600000000 ] - [ 0.0013959300000000, -0.0012184300000000, 0.0007319400000000 ] - [ 0.0006502900000000, 0.0004614800000000, 0.0004847000000000 ] - [ 0.0003696100000000, -0.0004811700000000, -0.0004030900000000 ] - [ 0.0007166100000000, 0.0002999800000000, -0.0004876800000000 ] - [ 0.0005943100000000, -0.0003751100000000, -0.0006156700000000 ] - [ 0.0007108100000000, 0.0002755600000000, -0.0005256300000000 ] - [ 0.0015085600000000, 0.0010824600000000, -0.0013661200000000 ] - [ 0.0000158500000000, -0.0003237100000000, -0.0002650000000000 ] - [ 0.0005195600000000, 0.0003914800000000, 0.0005122800000000 ] - [ 0.0000335000000000, -0.0002477500000000, -0.0002738100000000 ] - [ 0.0001535200000000, 0.0001224700000000, -0.0001197300000000 ] - [ -0.0002184100000000, -0.0002259300000000, -0.0003011500000000 ] - [ 0.0005456300000000, -0.0004545400000000, -0.0004789900000000 ] - [ -0.0002544500000000, -0.0003497000000000, -0.0002556400000000 ] - [ -0.0009086400000000, -0.0006619200000000, 0.0004279200000000 ] - [ 0.0001368700000000, -0.0002474100000000, 0.0002041700000000 ] - [ -0.0003500100000000, 0.0001001200000000, 0.0001627900000000 ] - [ 0.0000344700000000, -0.0001640500000000, 0.0003196300000000 ] - [ -0.0003598000000000, 0.0007705600000000, 0.0010148000000000 ] - [ 0.0001415700000000, -0.0002113500000000, 0.0002602900000000 ] - [ -0.0001177500000000, 0.0003106900000000, 0.0000186300000000 ] - [ 0.0001432400000000, -0.0002004400000000, 0.0002863600000000 ] - [ 0.0003381300000000, 0.0012318500000000, 0.0003144200000000 ] - [ -0.0000309900000000, -0.0002562100000000, -0.0000022400000000 ] - [ 0.0003446600000000, 0.0001374600000000, -0.0003819300000000 ] - [ -0.0000240700000000, -0.0002252300000000, 0.0000071200000000 ] - [ 0.0001790400000000, 0.0000229000000000, -0.0000179000000000 ] - [ -0.0001974600000000, -0.0002134200000000, 0.0000476000000000 ] - [ 0.0007479400000000, -0.0006513700000000, -0.0000232900000000 ] - [ -0.0002796800000000, -0.0003065800000000, -0.0000604200000000 ] - [ -0.0006626700000000, -0.0006648000000000, -0.0000883100000000 ] - [ 0.0002574600000000, -0.0003018300000000, -0.0000063800000000 ] - [ -0.0002659200000000, 0.0000632900000000, 0.0001413900000000 ] - [ 0.0001383300000000, -0.0001460000000000, -0.0000259000000000 ] - [ -0.0002856600000000, 0.0004540300000000, 0.0005481500000000 ] - [ 0.0000504200000000, -0.0002266200000000, -0.0000041900000000 ] - [ -0.0015084400000000, 0.0012731700000000, -0.0012182000000000 ] - [ 0.0000506600000000, -0.0002599600000000, 0.0000088700000000 ] - [ 0.0173623300000000, 0.0537755500000000, -0.0076787000000000 ] - [ -0.0002177900000000, -0.0009393400000000, -0.0003389000000000 ] - [ 0.0000197800000000, 0.0004556100000000, -0.0005708000000000 ] - [ -0.0001754200000000, -0.0008722000000000, -0.0003506500000000 ] - [ 0.0026823000000000, -0.0003525800000000, 0.0036454300000000 ] - [ 0.0000520800000000, -0.0001980100000000, -0.0005490700000000 ] - [ -0.0005085900000000, -0.0003535000000000, -0.0029567200000000 ] - [ -0.0000259200000000, -0.0001981700000000, -0.0003946700000000 ] - [ 0.0000688200000000, -0.0004392600000000, 0.0004404200000000 ] - [ 0.0000837700000000, -0.0004388800000000, 0.0003705800000000 ] - [ 0.0000872100000000, -0.0004682400000000, 0.0003343600000000 ] - [ 0.0001211600000000, -0.0004676100000000, 0.0004837100000000 ] - [ -0.0001791800000000, 0.0004555800000000, 0.0003968500000000 ] - [ -0.0001049500000000, 0.0001229300000000, 0.0003935100000000 ] - [ -0.0000407500000000, 0.0006507100000000, 0.0004673500000000 ] - [ -0.0001144400000000, 0.0001516700000000, 0.0004116200000000 ] - [ 0.0000689300000000, 0.0004891500000000, 0.0004792400000000 ] - [ 0.0000483100000000, 0.0000878800000000, 0.0003975400000000 ] - [ 0.0001630300000000, 0.0007072000000000, 0.0002677200000000 ] - [ 0.0001091400000000, 0.0000688600000000, 0.0004862100000000 ] - [ -0.0002283400000000, 0.0003861600000000, 0.0003093800000000 ] - [ -0.0001445000000000, -0.0006924500000000, 0.0003666400000000 ] - [ -0.0000145700000000, -0.0000010500000000, 0.0004698600000000 ] - [ -0.0001456200000000, -0.0006516400000000, 0.0003998700000000 ] - [ -0.0001917800000000, -0.0112212300000000, -0.0001547200000000 ] - [ 0.0001032700000000, -0.0003679900000000, -0.0006366000000000 ] - [ -0.0000245900000000, 0.0009455800000000, -0.0006450600000000 ] - [ -0.0000499100000000, -0.0001621500000000, -0.0003752500000000 ] - [ -0.0000650800000000, -0.0012037700000000, 0.0001454300000000 ] - [ -0.0000611600000000, -0.0010430500000000, -0.0009010100000000 ] - [ 0.0006913200000000, -0.0010425400000000, -0.0008662200000000 ] - [ 0.0003649100000000, -0.0012046200000000, 0.0001378100000000 ] - [ -0.0001381100000000, 0.0005677200000000, 0.0005653000000000 ] - [ 0.0001955800000000, -0.0003319700000000, 0.0005865400000000 ] - [ 0.0003506500000000, 0.0003437700000000, 0.0007151000000000 ] - [ 0.0001991800000000, -0.0002816800000000, 0.0005388000000000 ] - [ -0.0003133600000000, 0.0000835300000000, 0.0005084200000000 ] - [ -0.0001354000000000, -0.0002259600000000, 0.0005673900000000 ] - [ -0.0003017600000000, 0.0000882800000000, 0.0005162500000000 ] - [ -0.0001548300000000, -0.0001671600000000, 0.0006237300000000 ] - [ 0.0000128500000000, -0.0058016800000000, -0.0008900100000000 ] - [ -0.0003766700000000, -0.0009588300000000, -0.0004065700000000 ] - [ -0.0003047600000000, 0.0003541700000000, -0.0000703400000000 ] - [ -0.0001352600000000, -0.0004126400000000, -0.0006468700000000 ] - [ 0.0011460000000000, 0.0011003000000000, -0.0047929000000000 ] - [ 0.0001827700000000, -0.0005740400000000, -0.0005483500000000 ] - [ -0.0047595600000000, 0.0020586800000000, 0.0035378500000000 ] - [ 0.0001974700000000, -0.0005406400000000, -0.0005821000000000 ]- atom: 97 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0006692000000000, -0.0001818400000000, -0.0021109700000000 ] - [ -0.0002665200000000, -0.0003039900000000, -0.0004027700000000 ] - [ -0.0206760200000000, 0.0077537700000000, 0.0218144400000000 ] - [ -0.0002825600000000, -0.0002451700000000, -0.0003095500000000 ] - [ -0.0167936600000000, -0.0129928100000000, 0.0167065500000000 ] - [ 0.0003183700000000, 0.0003598600000000, -0.0002984200000000 ] - [ -0.0001283700000000, -0.0001146800000000, -0.0016595300000000 ] - [ 0.0002712800000000, 0.0004334000000000, -0.0004215800000000 ] - [ 0.0003452400000000, -0.0004396100000000, 0.0005088600000000 ] - [ 0.0002120500000000, -0.0003005800000000, 0.0006316700000000 ] - [ 0.0002995400000000, -0.0003406100000000, 0.0002362400000000 ] - [ 0.0002289600000000, -0.0003026200000000, 0.0001715100000000 ] - [ -0.0002673100000000, 0.0001801000000000, 0.0003627500000000 ] - [ -0.0001453000000000, 0.0005194100000000, 0.0003343900000000 ] - [ -0.0004740100000000, 0.0004417500000000, 0.0002458900000000 ] - [ -0.0002644600000000, 0.0002710000000000, 0.0003417500000000 ] - [ 0.0007122500000000, 0.0002596000000000, 0.0008617700000000 ] - [ 0.0002492000000000, 0.0004076100000000, 0.0004258400000000 ] - [ 0.0004061600000000, 0.0002730200000000, -0.0000623000000000 ] - [ 0.0002720100000000, 0.0003483700000000, 0.0002987200000000 ] - [ 0.0001818300000000, -0.0004098000000000, 0.0002487100000000 ] - [ -0.0002806800000000, -0.0003150700000000, 0.0003599500000000 ] - [ -0.0003682600000000, -0.0004323800000000, 0.0003328100000000 ] - [ -0.0002805900000000, -0.0002859500000000, 0.0003267100000000 ] - [ -0.0001769400000000, -0.0002537600000000, -0.0014128800000000 ] - [ -0.0003241000000000, 0.0005709400000000, -0.0006321500000000 ] - [ 0.0006554400000000, 0.0016637700000000, 0.0005816300000000 ] - [ -0.0003309000000000, 0.0000928200000000, -0.0001451700000000 ] - [ 0.0002535900000000, 0.0004887300000000, -0.0000775200000000 ] - [ 0.0009709100000000, -0.0006492800000000, 0.0005434600000000 ] - [ 0.0001166300000000, -0.0004424500000000, -0.0006085000000000 ] - [ 0.0003368500000000, -0.0000894600000000, -0.0008629200000000 ] - [ -0.0012182300000000, -0.0000488200000000, 0.0003766300000000 ] - [ -0.0006636500000000, 0.0000587300000000, 0.0002795300000000 ] - [ -0.0003477600000000, 0.0001449400000000, -0.0000100300000000 ] - [ -0.0006331000000000, -0.0000160400000000, 0.0001837000000000 ] - [ 0.0008346900000000, -0.0001275700000000, 0.0004949100000000 ] - [ 0.0004796300000000, 0.0001725700000000, 0.0002679500000000 ] - [ 0.0007758400000000, 0.0000009700000000, -0.0000077300000000 ] - [ 0.0006390700000000, 0.0000016400000000, 0.0001411300000000 ] - [ -0.0004144800000000, 0.0013197900000000, -0.0002203500000000 ] - [ 0.0007704700000000, -0.0001614800000000, -0.0001448800000000 ] - [ 0.0005180100000000, -0.0011310100000000, -0.0012594200000000 ] - [ 0.0006890600000000, 0.0001181400000000, -0.0003666600000000 ] - [ -0.0004532000000000, -0.0002587300000000, -0.0017152200000000 ] - [ -0.0006408600000000, 0.0000680600000000, -0.0003319500000000 ] - [ 0.0077754300000000, -0.0057309600000000, 0.0092954200000000 ] - [ -0.0006700200000000, 0.0000758800000000, -0.0000597100000000 ] - [ -0.0007919000000000, 0.0000493100000000, -0.0004720500000000 ] - [ -0.0007903700000000, -0.0001086800000000, -0.0005096900000000 ] - [ -0.0004035900000000, -0.0001837900000000, -0.0005550100000000 ] - [ -0.0006747500000000, 0.0000670400000000, -0.0005371600000000 ] - [ -0.0006315000000000, 0.0004193200000000, -0.0005729600000000 ] - [ -0.0005805000000000, -0.0000039600000000, 0.0004247100000000 ] - [ -0.0014888400000000, -0.0010092800000000, 0.0017581200000000 ] - [ -0.0006844600000000, 0.0002804700000000, 0.0005864800000000 ] - [ 0.0103553100000000, 0.0078790600000000, 0.0099220500000000 ] - [ 0.0006125400000000, 0.0001399900000000, 0.0005731800000000 ] - [ 0.0005633000000000, 0.0005585200000000, -0.0012791600000000 ] - [ 0.0006596500000000, 0.0000059800000000, 0.0004140600000000 ] - [ 0.0003380200000000, -0.0000441600000000, -0.0000927600000000 ] - [ 0.0006870100000000, 0.0000021400000000, -0.0004382700000000 ] - [ 0.0007209700000000, -0.0000502700000000, -0.0008151400000000 ] - [ 0.0006966700000000, 0.0000296200000000, -0.0005731500000000 ] - [ -0.0017292000000000, 0.0014311900000000, -0.0003088700000000 ] - [ 0.0000385000000000, -0.0000996700000000, -0.0002807900000000 ] - [ 0.0004962200000000, 0.0000049500000000, 0.0005964100000000 ] - [ 0.0000793600000000, 0.0000056800000000, -0.0002606200000000 ] - [ 0.0000493500000000, -0.0001463500000000, 0.0000806600000000 ] - [ -0.0000574100000000, 0.0000867800000000, -0.0001957500000000 ] - [ -0.0004313200000000, 0.0010580000000000, -0.0007872600000000 ] - [ -0.0001394900000000, -0.0001152600000000, -0.0003566400000000 ] - [ -0.0007423900000000, -0.0005489000000000, 0.0004384300000000 ] - [ -0.0000906700000000, 0.0000051300000000, 0.0002336700000000 ] - [ 0.0000167000000000, 0.0001039400000000, 0.0003348900000000 ] - [ -0.0000513700000000, -0.0000865300000000, 0.0003261800000000 ] - [ -0.0003456700000000, -0.0007972200000000, -0.0008057500000000 ] - [ 0.0000904600000000, 0.0000039300000000, 0.0002322600000000 ] - [ 0.0002248600000000, 0.0000458400000000, 0.0006993900000000 ] - [ 0.0001091400000000, -0.0000228400000000, 0.0003054700000000 ] - [ 0.0013277700000000, -0.0005806200000000, -0.0001153100000000 ] - [ 0.0000222800000000, -0.0000038200000000, -0.0000213900000000 ] - [ -0.0006985500000000, 0.0001345100000000, 0.0009515200000000 ] - [ -0.0000071700000000, -0.0000312700000000, 0.0000202400000000 ] - [ -0.0000378000000000, 0.0000916000000000, 0.0001072100000000 ] - [ -0.0000479500000000, -0.0000878900000000, 0.0001151500000000 ] - [ 0.0004561300000000, -0.0006448700000000, -0.0002168400000000 ] - [ -0.0000248000000000, 0.0000400700000000, -0.0001584800000000 ] - [ 0.0005452300000000, 0.0007094500000000, 0.0000027700000000 ] - [ 0.0001522900000000, -0.0001427700000000, -0.0000531100000000 ] - [ -0.0001366000000000, -0.0001815200000000, 0.0001803400000000 ] - [ -0.0000730900000000, 0.0001455800000000, 0.0000456200000000 ] - [ -0.0001395800000000, 0.0000134700000000, 0.0004911800000000 ] - [ 0.0000051200000000, -0.0000167500000000, 0.0000266700000000 ] - [ 0.0014558000000000, 0.0011163700000000, -0.0009227200000000 ] - [ -0.0000071600000000, -0.0000551700000000, -0.0000291600000000 ] - [ 0.0210893100000000, 0.0071165200000000, -0.0674410000000000 ] - [ -0.0001198500000000, -0.0004358000000000, -0.0005087500000000 ] - [ -0.0002943200000000, -0.0002037700000000, 0.0011753300000000 ] - [ -0.0001192500000000, -0.0004244300000000, -0.0003182500000000 ] - [ 0.0012745600000000, -0.0021759600000000, 0.0036410700000000 ] - [ 0.0000398000000000, 0.0003803300000000, -0.0003618200000000 ] - [ 0.0022937300000000, 0.0044360300000000, 0.0036678100000000 ] - [ 0.0000665900000000, 0.0002259300000000, -0.0003617500000000 ] - [ 0.0000554300000000, -0.0004045300000000, 0.0005247800000000 ] - [ 0.0000968100000000, -0.0003345200000000, 0.0005247400000000 ] - [ 0.0000269100000000, -0.0002913500000000, 0.0003073600000000 ] - [ 0.0002463400000000, -0.0004404400000000, 0.0003073600000000 ] - [ 0.0000739300000000, 0.0003783000000000, 0.0000490900000000 ] - [ -0.0001661700000000, 0.0003812500000000, 0.0002672300000000 ] - [ -0.0001469300000000, 0.0003076600000000, 0.0007156500000000 ] - [ -0.0001096800000000, 0.0003642200000000, 0.0004830800000000 ] - [ -0.0000422400000000, 0.0002954400000000, 0.0006710700000000 ] - [ 0.0001292700000000, 0.0003774600000000, 0.0004791900000000 ] - [ -0.0000101800000000, 0.0005071900000000, 0.0003539500000000 ] - [ 0.0001434400000000, 0.0002886300000000, 0.0004339900000000 ] - [ -0.0001349600000000, -0.0004653000000000, -0.0002072400000000 ] - [ -0.0001102800000000, -0.0004082900000000, 0.0003301200000000 ] - [ -0.0001810900000000, -0.0003050900000000, 0.0006739600000000 ] - [ -0.0001134600000000, -0.0003751800000000, 0.0004695300000000 ] - [ -0.0039190600000000, 0.0006368000000000, -0.0062346100000000 ] - [ 0.0001340600000000, 0.0001383500000000, -0.0008471700000000 ] - [ 0.0002036500000000, 0.0001272500000000, 0.0006762500000000 ] - [ -0.0001774700000000, 0.0004000100000000, -0.0001816800000000 ] - [ 0.0000147100000000, -0.0009116800000000, 0.0000389300000000 ] - [ -0.0002540200000000, 0.0000932900000000, -0.0004368200000000 ] - [ 0.0002735800000000, 0.0001256700000000, -0.0004361400000000 ] - [ 0.0001128600000000, -0.0009230200000000, 0.0000396100000000 ] - [ 0.0002978200000000, 0.0001875800000000, 0.0008192700000000 ] - [ 0.0001583100000000, -0.0000818000000000, 0.0006235500000000 ] - [ 0.0002113100000000, 0.0000121200000000, 0.0005233000000000 ] - [ 0.0002060500000000, 0.0000049000000000, 0.0005292100000000 ] - [ -0.0002649000000000, 0.0001828100000000, 0.0003176400000000 ] - [ -0.0001242900000000, -0.0000098700000000, 0.0004308200000000 ] - [ -0.0002965300000000, 0.0000354700000000, 0.0007788700000000 ] - [ -0.0001985800000000, -0.0000238700000000, 0.0006449700000000 ] - [ 0.0011389500000000, -0.0029665800000000, -0.0034407000000000 ] - [ -0.0001800100000000, 0.0000244100000000, -0.0008386800000000 ] - [ 0.0001589900000000, 0.0003481500000000, 0.0003958700000000 ] - [ -0.0002433300000000, -0.0001390300000000, -0.0004054700000000 ] - [ 0.0001633900000000, 0.0012299100000000, 0.0036554600000000 ] - [ 0.0001613700000000, -0.0001277800000000, -0.0005542900000000 ] - [ -0.0022763000000000, -0.0071194000000000, 0.0067936200000000 ] - [ 0.0002728200000000, 0.0000454800000000, -0.0005296900000000 ]- atom: 97 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0001147600000000, -0.0004914300000000, 0.0014055400000000 ] - [ -0.0002901700000000, -0.0003687900000000, -0.0003084400000000 ] - [ 0.0192768000000000, -0.0081014500000000, -0.0218234300000000 ] - [ -0.0002745300000000, -0.0004274200000000, -0.0004016900000000 ] - [ 0.0178341100000000, 0.0140953000000000, -0.0176077800000000 ] - [ 0.0002384100000000, 0.0003130300000000, -0.0004142400000000 ] - [ 0.0006861600000000, 0.0007847200000000, 0.0009450600000000 ] - [ 0.0002858300000000, 0.0002395100000000, -0.0002910800000000 ] - [ 0.0002119500000000, -0.0002329400000000, 0.0002021700000000 ] - [ 0.0003461900000000, -0.0003720000000000, 0.0000796500000000 ] - [ 0.0002582200000000, -0.0003318900000000, 0.0004751500000000 ] - [ 0.0003280600000000, -0.0003701900000000, 0.0005397900000000 ] - [ -0.0002901900000000, 0.0004927700000000, 0.0003466200000000 ] - [ -0.0004114200000000, 0.0001537300000000, 0.0003747700000000 ] - [ -0.0000823300000000, 0.0002306300000000, 0.0004635700000000 ] - [ -0.0002928100000000, 0.0004019000000000, 0.0003675400000000 ] - [ -0.0001547900000000, 0.0004131400000000, -0.0001526800000000 ] - [ 0.0003078400000000, 0.0002652600000000, 0.0002836800000000 ] - [ 0.0001505500000000, 0.0004000000000000, 0.0007734600000000 ] - [ 0.0002848800000000, 0.0003245300000000, 0.0004107900000000 ] - [ -0.0007394700000000, -0.0002634800000000, 0.0004625500000000 ] - [ -0.0002764100000000, -0.0003575000000000, 0.0003509900000000 ] - [ -0.0001897800000000, -0.0002399700000000, 0.0003782700000000 ] - [ -0.0002761000000000, -0.0003867100000000, 0.0003842300000000 ] - [ -0.0003791800000000, 0.0009230300000000, 0.0006946200000000 ] - [ -0.0002332100000000, 0.0001017200000000, -0.0000805700000000 ] - [ -0.0012131500000000, -0.0009866600000000, -0.0012951800000000 ] - [ -0.0002256600000000, 0.0005796600000000, -0.0005678500000000 ] - [ 0.0003031600000000, -0.0011619200000000, -0.0006334400000000 ] - [ -0.0004142000000000, -0.0000222700000000, -0.0012540100000000 ] - [ 0.0004405500000000, -0.0002303000000000, -0.0001031000000000 ] - [ 0.0002192100000000, -0.0005833500000000, 0.0001533700000000 ] - [ -0.0000809500000000, 0.0000489300000000, 0.0000637300000000 ] - [ -0.0006362500000000, -0.0000586800000000, 0.0001603800000000 ] - [ -0.0009527200000000, -0.0001457900000000, 0.0004502500000000 ] - [ -0.0006670500000000, 0.0000161500000000, 0.0002562500000000 ] - [ 0.0004649100000000, 0.0001275500000000, -0.0000551000000000 ] - [ 0.0008208900000000, -0.0001727800000000, 0.0001716500000000 ] - [ 0.0005236700000000, -0.0000008100000000, 0.0004472000000000 ] - [ 0.0006608700000000, -0.0000015600000000, 0.0002990200000000 ] - [ 0.0017153400000000, -0.0013202900000000, -0.0002235900000000 ] - [ 0.0005300500000000, 0.0001616700000000, -0.0002963200000000 ] - [ 0.0007843500000000, 0.0011328600000000, 0.0008191800000000 ] - [ 0.0006111100000000, -0.0001177500000000, -0.0000757200000000 ] - [ -0.0008475200000000, 0.0002623100000000, 0.0012783400000000 ] - [ -0.0006591000000000, -0.0000681300000000, -0.0001093700000000 ] - [ -0.0088091600000000, 0.0054539600000000, -0.0096013700000000 ] - [ -0.0006301200000000, -0.0000760500000000, -0.0003818400000000 ] - [ -0.0005570000000000, -0.0000491500000000, -0.0005345400000000 ] - [ -0.0005594300000000, 0.0001087800000000, -0.0004968100000000 ] - [ -0.0009466300000000, 0.0001845800000000, -0.0004517200000000 ] - [ -0.0006747300000000, -0.0000674300000000, -0.0004696600000000 ] - [ -0.0007202100000000, -0.0004196800000000, 0.0015751500000000 ] - [ -0.0007688700000000, 0.0000041100000000, 0.0005808000000000 ] - [ 0.0001413800000000, 0.0010092100000000, -0.0007529000000000 ] - [ -0.0006659000000000, -0.0002801400000000, 0.0004186000000000 ] - [ -0.0092464500000000, -0.0081497400000000, -0.0089900700000000 ] - [ 0.0007371100000000, -0.0001400600000000, 0.0004317700000000 ] - [ 0.0007895500000000, -0.0005572300000000, 0.0022840300000000 ] - [ 0.0006901000000000, -0.0000059700000000, 0.0005908400000000 ] - [ 0.0010112500000000, 0.0000442200000000, -0.0009145800000000 ] - [ 0.0006627300000000, -0.0000021000000000, -0.0005685100000000 ] - [ 0.0006282800000000, 0.0000502900000000, -0.0001913600000000 ] - [ 0.0006531900000000, -0.0000296300000000, -0.0004336200000000 ] - [ 0.0019109900000000, -0.0014372900000000, -0.0002334000000000 ] - [ 0.0001303500000000, 0.0000998100000000, -0.0002622700000000 ] - [ -0.0003271700000000, -0.0000069300000000, -0.0011416800000000 ] - [ 0.0000894100000000, -0.0000056300000000, -0.0002823900000000 ] - [ -0.0002186400000000, 0.0001473900000000, -0.0006241800000000 ] - [ -0.0001111400000000, -0.0000866100000000, -0.0003473100000000 ] - [ 0.0002634500000000, -0.0010615500000000, 0.0002451700000000 ] - [ -0.0000293700000000, 0.0001148800000000, -0.0001864500000000 ] - [ 0.0005732200000000, 0.0005476100000000, 0.0001019200000000 ] - [ -0.0000777100000000, -0.0000051900000000, 0.0003076800000000 ] - [ -0.0001844500000000, -0.0001035600000000, 0.0002065400000000 ] - [ -0.0001171100000000, 0.0000868100000000, 0.0002150600000000 ] - [ 0.0005145100000000, 0.0007998500000000, 0.0013482000000000 ] - [ 0.0000780300000000, -0.0000038800000000, 0.0003090600000000 ] - [ -0.0000572400000000, -0.0000462800000000, -0.0001576300000000 ] - [ 0.0000593900000000, 0.0000228600000000, 0.0002358700000000 ] - [ -0.0013342600000000, 0.0005823000000000, 0.0001157400000000 ] - [ -0.0000223200000000, 0.0000038800000000, 0.0000205300000000 ] - [ 0.0006999400000000, -0.0001340200000000, -0.0009542600000000 ] - [ 0.0000071300000000, 0.0000313200000000, -0.0000210700000000 ] - [ 0.0000384200000000, -0.0000920800000000, -0.0001083200000000 ] - [ 0.0000482600000000, 0.0000879900000000, -0.0001159600000000 ] - [ -0.0004562000000000, 0.0006462500000000, 0.0002174800000000 ] - [ 0.0000253800000000, -0.0000397600000000, 0.0001575900000000 ] - [ -0.0005451600000000, -0.0007092900000000, -0.0000048900000000 ] - [ -0.0001526400000000, 0.0001430300000000, 0.0000522300000000 ] - [ 0.0001357100000000, 0.0001812000000000, -0.0001808100000000 ] - [ 0.0000729800000000, -0.0001457300000000, -0.0000464800000000 ] - [ 0.0001403800000000, -0.0000126100000000, -0.0004904800000000 ] - [ -0.0000049500000000, 0.0000166800000000, -0.0000270500000000 ] - [ -0.0014522700000000, -0.0011167500000000, 0.0009159100000000 ] - [ 0.0000073400000000, 0.0000552300000000, 0.0000283300000000 ] - [ -0.0209493700000000, -0.0080271400000000, 0.0660987100000000 ] - [ -0.0000984300000000, -0.0002915300000000, -0.0003145800000000 ] - [ 0.0000773400000000, -0.0005239500000000, -0.0020002200000000 ] - [ -0.0000989900000000, -0.0003029600000000, -0.0005051600000000 ] - [ -0.0010549200000000, 0.0029313200000000, -0.0044894700000000 ] - [ 0.0001786300000000, 0.0003479000000000, -0.0004609700000000 ] - [ -0.0020857200000000, -0.0036898800000000, -0.0044627000000000 ] - [ 0.0001518600000000, 0.0005021300000000, -0.0004608700000000 ] - [ 0.0001626900000000, -0.0003238400000000, 0.0002962000000000 ] - [ 0.0001215900000000, -0.0003936300000000, 0.0002961100000000 ] - [ 0.0001917800000000, -0.0004371700000000, 0.0005139400000000 ] - [ -0.0000283800000000, -0.0002873000000000, 0.0005138900000000 ] - [ -0.0002924200000000, 0.0003495100000000, 0.0007729300000000 ] - [ -0.0000520300000000, 0.0003460200000000, 0.0005544700000000 ] - [ -0.0000714900000000, 0.0004200900000000, 0.0001053800000000 ] - [ -0.0001086800000000, 0.0003624400000000, 0.0003400700000000 ] - [ 0.0002605700000000, 0.0004316500000000, 0.0001503600000000 ] - [ 0.0000890500000000, 0.0003499300000000, 0.0003424800000000 ] - [ 0.0002289700000000, 0.0002202400000000, 0.0004679600000000 ] - [ 0.0000748000000000, 0.0004389600000000, 0.0003875600000000 ] - [ -0.0000836500000000, -0.0002625300000000, 0.0010282700000000 ] - [ -0.0001080500000000, -0.0003198900000000, 0.0004907700000000 ] - [ -0.0000368300000000, -0.0004230700000000, 0.0001466900000000 ] - [ -0.0001048500000000, -0.0003529900000000, 0.0003514300000000 ] - [ 0.0037055500000000, 0.0001202100000000, 0.0054130800000000 ] - [ -0.0003523700000000, 0.0005903800000000, 0.0000245600000000 ] - [ -0.0004231800000000, 0.0005974300000000, -0.0014991500000000 ] - [ -0.0000408900000000, 0.0003283400000000, -0.0006409600000000 ] - [ 0.0002039300000000, 0.0001852000000000, -0.0008629600000000 ] - [ 0.0004716600000000, -0.0008204200000000, -0.0003868100000000 ] - [ -0.0000562700000000, -0.0008517900000000, -0.0003860400000000 ] - [ 0.0001079700000000, 0.0001952700000000, -0.0008622300000000 ] - [ 0.0000876000000000, -0.0001869000000000, 0.0003076800000000 ] - [ 0.0002273200000000, 0.0000816500000000, 0.0005036700000000 ] - [ 0.0001742700000000, -0.0000118300000000, 0.0006046600000000 ] - [ 0.0001795900000000, -0.0000050400000000, 0.0005979400000000 ] - [ -0.0001185600000000, -0.0001830800000000, 0.0008095600000000 ] - [ -0.0002594000000000, 0.0000099400000000, 0.0006963600000000 ] - [ -0.0000871900000000, -0.0000357600000000, 0.0003477800000000 ] - [ -0.0001850100000000, 0.0000239000000000, 0.0004820600000000 ] - [ -0.0015261200000000, 0.0029611000000000, 0.0023147100000000 ] - [ -0.0002055800000000, -0.0000247900000000, -0.0002901500000000 ] - [ -0.0005461300000000, -0.0003456800000000, -0.0015241500000000 ] - [ -0.0001419000000000, 0.0001395800000000, -0.0007232800000000 ] - [ 0.0002083300000000, -0.0012514800000000, -0.0048060800000000 ] - [ 0.0002223600000000, 0.0001280100000000, -0.0005745500000000 ] - [ 0.0026293800000000, 0.0070444100000000, -0.0078411400000000 ] - [ 0.0001109300000000, -0.0000451700000000, -0.0005989300000000 ]- atom: 129 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0007558700000000, -0.0004338500000000, -0.0001806800000000 ] - [ -0.0002814400000000, -0.0003149200000000, -0.0003471100000000 ] - [ -0.0004667400000000, -0.0004870400000000, -0.0005001300000000 ] - [ -0.0002950800000000, -0.0002987900000000, -0.0003473500000000 ] - [ -0.0000933500000000, 0.0003091100000000, -0.0002464100000000 ] - [ 0.0001423600000000, 0.0003487100000000, -0.0003225800000000 ] - [ 0.0001310700000000, 0.0003039200000000, -0.0004591000000000 ] - [ 0.0002439800000000, 0.0003545100000000, -0.0003754900000000 ] - [ 0.0003367700000000, -0.0004325900000000, 0.0004341500000000 ] - [ 0.0009939600000000, 0.0010757500000000, -0.0003789400000000 ] - [ 0.0003768700000000, -0.0003639200000000, 0.0002796900000000 ] - [ 0.0009979400000000, 0.0002050200000000, 0.0005189300000000 ] - [ 0.0058809600000000, 0.0049771200000000, -0.0018709600000000 ] - [ -0.0002327900000000, 0.0004318300000000, 0.0003817100000000 ] - [ -0.0002468100000000, 0.0001328200000000, -0.0001749300000000 ] - [ -0.0002537200000000, 0.0003412000000000, 0.0003440400000000 ] - [ 0.0009939600000000, -0.0010757500000000, -0.0003789400000000 ] - [ 0.0003367700000000, 0.0004325900000000, 0.0004341500000000 ] - [ 0.0009979400000000, -0.0002050200000000, 0.0005189300000000 ] - [ 0.0003768700000000, 0.0003639200000000, 0.0002796900000000 ] - [ 0.0058809600000000, -0.0049771200000000, -0.0018709600000000 ] - [ -0.0002327900000000, -0.0004318300000000, 0.0003817100000000 ] - [ -0.0002468100000000, -0.0001328200000000, -0.0001749300000000 ] - [ -0.0002537200000000, -0.0003412000000000, 0.0003440400000000 ] - [ -0.0007558700000000, 0.0004338500000000, -0.0001806800000000 ] - [ -0.0002814400000000, 0.0003149200000000, -0.0003471100000000 ] - [ -0.0004667400000000, 0.0004870400000000, -0.0005001300000000 ] - [ -0.0002950800000000, 0.0002987900000000, -0.0003473500000000 ] - [ 0.0001423600000000, -0.0003487100000000, -0.0003225800000000 ] - [ -0.0000933500000000, -0.0003091100000000, -0.0002464100000000 ] - [ 0.0002439800000000, -0.0003545100000000, -0.0003754900000000 ] - [ 0.0001310700000000, -0.0003039200000000, -0.0004591000000000 ] - [ 0.0280224800000000, 0.0000000000000000, 0.0114730900000000 ] - [ -0.0006095400000000, 0.0000000000000000, 0.0002646900000000 ] - [ 0.0001795300000000, 0.0000000000000000, -0.0004854300000000 ] - [ -0.0006239400000000, 0.0000000000000000, 0.0002023100000000 ] - [ 0.0009722300000000, -0.0000203600000000, 0.0004112600000000 ] - [ 0.0009722300000000, 0.0000203600000000, 0.0004112600000000 ] - [ 0.0008987000000000, 0.0003492600000000, -0.0002296900000000 ] - [ 0.0008987000000000, -0.0003492600000000, -0.0002296900000000 ] - [ 0.0004112700000000, -0.0002044800000000, -0.0001903500000000 ] - [ 0.0004112700000000, 0.0002044800000000, -0.0001903500000000 ] - [ 0.0006114700000000, -0.0000616300000000, -0.0002622200000000 ] - [ 0.0006114700000000, 0.0000616300000000, -0.0002622200000000 ] - [ -0.0015170300000000, 0.0000000000000000, -0.0005294800000000 ] - [ -0.0006796300000000, 0.0000000000000000, -0.0002329100000000 ] - [ -0.0008334400000000, 0.0000000000000000, -0.0002371500000000 ] - [ -0.0006653500000000, 0.0000000000000000, -0.0002021600000000 ] - [ 0.0001146600000000, 0.0003940500000000, -0.0002847500000000 ] - [ 0.0001146600000000, -0.0003940500000000, -0.0002847500000000 ] - [ -0.0005448500000000, -0.0002370000000000, -0.0006439500000000 ] - [ -0.0005448500000000, 0.0002370000000000, -0.0006439500000000 ] - [ -0.0008656500000000, -0.0000194100000000, 0.0005017600000000 ] - [ -0.0008656500000000, 0.0000194100000000, 0.0005017600000000 ] - [ -0.0007325300000000, -0.0000418000000000, 0.0005151000000000 ] - [ -0.0007325300000000, 0.0000418000000000, 0.0005151000000000 ] - [ -0.0003128000000000, 0.0000000000000000, 0.0003987400000000 ] - [ 0.0006745000000000, 0.0000000000000000, 0.0005137100000000 ] - [ 0.0004488200000000, 0.0000000000000000, 0.0005165000000000 ] - [ 0.0006675900000000, 0.0000000000000000, 0.0004920700000000 ] - [ 0.0023274400000000, 0.0000000000000000, -0.0009517300000000 ] - [ 0.0006916700000000, 0.0000000000000000, -0.0004776100000000 ] - [ 0.0099859700000000, 0.0000000000000000, 0.0191722000000000 ] - [ 0.0006961000000000, 0.0000000000000000, -0.0005377200000000 ] - [ 0.0031802500000000, 0.0000000000000000, -0.0023127800000000 ] - [ 0.0001074500000000, 0.0000000000000000, -0.0002822300000000 ] - [ 0.0001338800000000, 0.0000000000000000, -0.0002206400000000 ] - [ 0.0000989900000000, 0.0000000000000000, -0.0002639100000000 ] - [ -0.0001059500000000, 0.0001065400000000, -0.0002681300000000 ] - [ -0.0001059500000000, -0.0001065400000000, -0.0002681300000000 ] - [ -0.0000164400000000, 0.0001260500000000, -0.0002356100000000 ] - [ -0.0000164400000000, -0.0001260500000000, -0.0002356100000000 ] - [ 0.0002419400000000, -0.0003653300000000, 0.0002138000000000 ] - [ 0.0002419400000000, 0.0003653300000000, 0.0002138000000000 ] - [ -0.0000493400000000, -0.0000061200000000, 0.0003248200000000 ] - [ -0.0000493400000000, 0.0000061200000000, 0.0003248200000000 ] - [ 0.0005600600000000, 0.0000000000000000, 0.0015861300000000 ] - [ 0.0000801300000000, 0.0000000000000000, 0.0002626400000000 ] - [ 0.0022716300000000, 0.0000000000000000, -0.0017112800000000 ] - [ 0.0000708700000000, 0.0000000000000000, 0.0002785900000000 ] - [ 0.0008359200000000, 0.0013450300000000, -0.0000530600000000 ] - [ -0.0000404900000000, 0.0000069900000000, -0.0000219500000000 ] - [ -0.0000179900000000, 0.0000140300000000, 0.0000092300000000 ] - [ -0.0000028200000000, -0.0000288400000000, 0.0000130800000000 ] - [ 0.0008482000000000, 0.0007116200000000, 0.0007966400000000 ] - [ 0.0000547900000000, -0.0000447600000000, 0.0000194200000000 ] - [ 0.0000519200000000, -0.0001171700000000, -0.0001669300000000 ] - [ 0.0000178800000000, -0.0000039400000000, -0.0000157500000000 ] - [ 0.0008359200000000, -0.0013450300000000, -0.0000530600000000 ] - [ -0.0000404900000000, -0.0000069900000000, -0.0000219500000000 ] - [ -0.0000179900000000, -0.0000140300000000, 0.0000092300000000 ] - [ -0.0000028200000000, 0.0000288400000000, 0.0000130800000000 ] - [ 0.0008482000000000, -0.0007116200000000, 0.0007966400000000 ] - [ 0.0000547900000000, 0.0000447600000000, 0.0000194200000000 ] - [ 0.0000519200000000, 0.0001171700000000, -0.0001669300000000 ] - [ 0.0000178800000000, 0.0000039400000000, -0.0000157500000000 ] - [ 0.0001855600000000, -0.0000333200000000, -0.0003068300000000 ] - [ -0.0000911000000000, -0.0003668100000000, -0.0004458100000000 ] - [ 0.0001815600000000, -0.0005211400000000, -0.0003932200000000 ] - [ -0.0000956500000000, -0.0003704500000000, -0.0003978700000000 ] - [ 0.0003377000000000, 0.0004854200000000, -0.0003370200000000 ] - [ 0.0001935700000000, 0.0003073700000000, -0.0004782000000000 ] - [ 0.0002282900000000, 0.0004736900000000, -0.0003064300000000 ] - [ 0.0001341300000000, 0.0003268400000000, -0.0004040600000000 ] - [ 0.0000076700000000, -0.0005468200000000, 0.0004239900000000 ] - [ -0.0019575800000000, -0.0001568300000000, 0.0017446400000000 ] - [ -0.0000201000000000, -0.0003065700000000, 0.0003602200000000 ] - [ -0.0004070500000000, -0.0004760600000000, 0.0007635900000000 ] - [ -0.0056193600000000, -0.0045850700000000, 0.0028577400000000 ] - [ -0.0001597600000000, 0.0003696500000000, 0.0003304300000000 ] - [ -0.0010899600000000, 0.0013183300000000, 0.0004353800000000 ] - [ -0.0001401000000000, 0.0003550500000000, 0.0004419100000000 ] - [ -0.0019575800000000, 0.0001568300000000, 0.0017446400000000 ] - [ 0.0000076700000000, 0.0005468200000000, 0.0004239900000000 ] - [ -0.0004070500000000, 0.0004760600000000, 0.0007635900000000 ] - [ -0.0000201000000000, 0.0003065700000000, 0.0003602200000000 ] - [ -0.0056193600000000, 0.0045850700000000, 0.0028577400000000 ] - [ -0.0001597600000000, -0.0003696500000000, 0.0003304300000000 ] - [ -0.0010899600000000, -0.0013183300000000, 0.0004353800000000 ] - [ -0.0001401000000000, -0.0003550500000000, 0.0004419100000000 ] - [ 0.0001855600000000, 0.0000333200000000, -0.0003068300000000 ] - [ -0.0000911000000000, 0.0003668100000000, -0.0004458100000000 ] - [ 0.0001815600000000, 0.0005211400000000, -0.0003932200000000 ] - [ -0.0000956500000000, 0.0003704500000000, -0.0003978700000000 ] - [ 0.0001935700000000, -0.0003073700000000, -0.0004782000000000 ] - [ 0.0003377000000000, -0.0004854200000000, -0.0003370200000000 ] - [ 0.0001341300000000, -0.0003268400000000, -0.0004040600000000 ] - [ 0.0002282900000000, -0.0004736900000000, -0.0003064300000000 ] - [ -0.0458060700000000, 0.0000000000000000, -0.0285018200000000 ] - [ 0.0001461300000000, 0.0000000000000000, 0.0006022400000000 ] - [ 0.0002962500000000, 0.0000000000000000, 0.0010533200000000 ] - [ 0.0001821500000000, 0.0000000000000000, 0.0005645600000000 ] - [ -0.0005740900000000, 0.0003026100000000, 0.0000458600000000 ] - [ -0.0005740900000000, -0.0003026100000000, 0.0000458600000000 ] - [ -0.0005743200000000, 0.0002614400000000, 0.0006719200000000 ] - [ -0.0005743200000000, -0.0002614400000000, 0.0006719200000000 ] - [ -0.0000803300000000, -0.0000254400000000, -0.0005903200000000 ] - [ -0.0000803300000000, 0.0000254400000000, -0.0005903200000000 ] - [ -0.0001515300000000, 0.0000296600000000, -0.0005216300000000 ] - [ -0.0001515300000000, -0.0000296600000000, -0.0005216300000000 ] - [ 0.0006371200000000, 0.0000000000000000, -0.0009790500000000 ] - [ 0.0002019000000000, 0.0000000000000000, -0.0005551300000000 ] - [ 0.0002360000000000, 0.0000000000000000, -0.0005108600000000 ] - [ 0.0002137100000000, 0.0000000000000000, -0.0005526200000000 ]- atom: 129 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0001989200000000, -0.0002405300000000, -0.0005316400000000 ] - [ -0.0002758700000000, -0.0003579500000000, -0.0003639500000000 ] - [ -0.0000907300000000, -0.0001856400000000, -0.0002097700000000 ] - [ -0.0002623600000000, -0.0003739400000000, -0.0003634100000000 ] - [ 0.0006496800000000, 0.0003629800000000, -0.0004645000000000 ] - [ 0.0004137200000000, 0.0003238700000000, -0.0003879400000000 ] - [ 0.0004260900000000, 0.0003680300000000, -0.0002507900000000 ] - [ 0.0003123500000000, 0.0003185700000000, -0.0003351700000000 ] - [ 0.0002200500000000, -0.0002405600000000, 0.0002774400000000 ] - [ -0.0004370700000000, -0.0017455300000000, 0.0010875700000000 ] - [ 0.0001801800000000, -0.0003093600000000, 0.0004318900000000 ] - [ -0.0004379900000000, -0.0008740100000000, 0.0001936400000000 ] - [ -0.0064282600000000, -0.0043790500000000, 0.0026159800000000 ] - [ -0.0003237300000000, 0.0002413000000000, 0.0003293700000000 ] - [ -0.0003098000000000, 0.0005400500000000, 0.0008865600000000 ] - [ -0.0003031100000000, 0.0003315500000000, 0.0003673700000000 ] - [ -0.0004370700000000, 0.0017455300000000, 0.0010875700000000 ] - [ 0.0002200500000000, 0.0002405600000000, 0.0002774400000000 ] - [ -0.0004379900000000, 0.0008740100000000, 0.0001936400000000 ] - [ 0.0001801800000000, 0.0003093600000000, 0.0004318900000000 ] - [ -0.0064282600000000, 0.0043790500000000, 0.0026159800000000 ] - [ -0.0003237300000000, -0.0002413000000000, 0.0003293700000000 ] - [ -0.0003098000000000, -0.0005400500000000, 0.0008865600000000 ] - [ -0.0003031100000000, -0.0003315500000000, 0.0003673700000000 ] - [ 0.0001989200000000, 0.0002405300000000, -0.0005316400000000 ] - [ -0.0002758700000000, 0.0003579500000000, -0.0003639500000000 ] - [ -0.0000907300000000, 0.0001856400000000, -0.0002097700000000 ] - [ -0.0002623600000000, 0.0003739400000000, -0.0003634100000000 ] - [ 0.0004137200000000, -0.0003238700000000, -0.0003879400000000 ] - [ 0.0006496800000000, -0.0003629800000000, -0.0004645000000000 ] - [ 0.0003123500000000, -0.0003185700000000, -0.0003351700000000 ] - [ 0.0004260900000000, -0.0003680300000000, -0.0002507900000000 ] - [ -0.0282525600000000, 0.0000000000000000, -0.0101979300000000 ] - [ -0.0006906100000000, 0.0000000000000000, 0.0001764300000000 ] - [ -0.0014836300000000, 0.0000000000000000, 0.0009326900000000 ] - [ -0.0006766400000000, 0.0000000000000000, 0.0002388500000000 ] - [ 0.0003286400000000, 0.0000207400000000, 0.0000307500000000 ] - [ 0.0003286400000000, -0.0000207400000000, 0.0000307500000000 ] - [ 0.0004018100000000, -0.0003490700000000, 0.0006693100000000 ] - [ 0.0004018100000000, 0.0003490700000000, 0.0006693100000000 ] - [ 0.0008887000000000, 0.0002045700000000, -0.0002503500000000 ] - [ 0.0008887000000000, -0.0002045700000000, -0.0002503500000000 ] - [ 0.0006881400000000, 0.0000613900000000, -0.0001780600000000 ] - [ 0.0006881400000000, -0.0000613900000000, -0.0001780600000000 ] - [ 0.0002250400000000, 0.0000000000000000, 0.0000920900000000 ] - [ -0.0006206600000000, 0.0000000000000000, -0.0002072600000000 ] - [ -0.0004657400000000, 0.0000000000000000, -0.0002020600000000 ] - [ -0.0006351600000000, 0.0000000000000000, -0.0002379400000000 ] - [ -0.0014658900000000, -0.0003958700000000, -0.0007211400000000 ] - [ -0.0014658900000000, 0.0003958700000000, -0.0007211400000000 ] - [ -0.0008047800000000, 0.0002360900000000, -0.0003610500000000 ] - [ -0.0008047800000000, -0.0002360900000000, -0.0003610500000000 ] - [ -0.0004848000000000, 0.0000188600000000, 0.0005038600000000 ] - [ -0.0004848000000000, -0.0000188600000000, 0.0005038600000000 ] - [ -0.0006179400000000, 0.0000417300000000, 0.0004915100000000 ] - [ -0.0006179400000000, -0.0000417300000000, 0.0004915100000000 ] - [ 0.0016669900000000, 0.0000000000000000, 0.0006072500000000 ] - [ 0.0006750100000000, 0.0000000000000000, 0.0004922600000000 ] - [ 0.0009010600000000, 0.0000000000000000, 0.0004912700000000 ] - [ 0.0006821000000000, 0.0000000000000000, 0.0005139500000000 ] - [ -0.0009754900000000, 0.0000000000000000, -0.0000525000000000 ] - [ 0.0006584200000000, 0.0000000000000000, -0.0005279000000000 ] - [ -0.0085007500000000, 0.0000000000000000, -0.0201996400000000 ] - [ 0.0006541200000000, 0.0000000000000000, -0.0004679400000000 ] - [ -0.0030565200000000, 0.0000000000000000, 0.0018050400000000 ] - [ 0.0000609200000000, 0.0000000000000000, -0.0002597300000000 ] - [ 0.0000353000000000, 0.0000000000000000, -0.0003223200000000 ] - [ 0.0000693800000000, 0.0000000000000000, -0.0002780600000000 ] - [ -0.0000626400000000, -0.0001062500000000, -0.0002736900000000 ] - [ -0.0000626400000000, 0.0001062500000000, -0.0002736900000000 ] - [ -0.0001521000000000, -0.0001259600000000, -0.0003064900000000 ] - [ -0.0001521000000000, 0.0001259600000000, -0.0003064900000000 ] - [ -0.0004109300000000, 0.0003635700000000, 0.0003289900000000 ] - [ -0.0004109300000000, -0.0003635700000000, 0.0003289900000000 ] - [ -0.0001196400000000, 0.0000062500000000, 0.0002176700000000 ] - [ -0.0001196400000000, -0.0000062500000000, 0.0002176700000000 ] - [ -0.0003903400000000, 0.0000000000000000, -0.0010471700000000 ] - [ 0.0000883100000000, 0.0000000000000000, 0.0002799100000000 ] - [ -0.0020718700000000, 0.0000000000000000, 0.0022358200000000 ] - [ 0.0000975700000000, 0.0000000000000000, 0.0002640500000000 ] - [ -0.0008356600000000, -0.0013482900000000, 0.0000550300000000 ] - [ 0.0000404000000000, -0.0000071200000000, 0.0000222900000000 ] - [ 0.0000183100000000, -0.0000134700000000, -0.0000094500000000 ] - [ 0.0000026800000000, 0.0000287300000000, -0.0000127700000000 ] - [ -0.0008528800000000, -0.0007232000000000, -0.0008007200000000 ] - [ -0.0000550700000000, 0.0000446600000000, -0.0000189300000000 ] - [ -0.0000518500000000, 0.0001168400000000, 0.0001660700000000 ] - [ -0.0000181900000000, 0.0000038200000000, 0.0000158800000000 ] - [ -0.0008356600000000, 0.0013482900000000, 0.0000550300000000 ] - [ 0.0000404000000000, 0.0000071200000000, 0.0000222900000000 ] - [ 0.0000183100000000, 0.0000134700000000, -0.0000094500000000 ] - [ 0.0000026800000000, -0.0000287300000000, -0.0000127700000000 ] - [ -0.0008528800000000, 0.0007232000000000, -0.0008007200000000 ] - [ -0.0000550700000000, -0.0000446600000000, -0.0000189300000000 ] - [ -0.0000518500000000, -0.0001168400000000, 0.0001660700000000 ] - [ -0.0000181900000000, -0.0000038200000000, 0.0000158800000000 ] - [ -0.0004045600000000, -0.0006955400000000, -0.0005167300000000 ] - [ -0.0001273700000000, -0.0003610300000000, -0.0003764200000000 ] - [ -0.0004012000000000, -0.0002047300000000, -0.0004299800000000 ] - [ -0.0001230000000000, -0.0003576200000000, -0.0004240400000000 ] - [ -0.0001189800000000, 0.0002429900000000, -0.0004837400000000 ] - [ 0.0000246600000000, 0.0004205300000000, -0.0003434100000000 ] - [ -0.0000104300000000, 0.0002543600000000, -0.0005161400000000 ] - [ 0.0000841300000000, 0.0004010900000000, -0.0004180700000000 ] - [ 0.0002095700000000, -0.0001809500000000, 0.0003985400000000 ] - [ 0.0021683000000000, -0.0005592200000000, -0.0009201600000000 ] - [ 0.0002374400000000, -0.0004213400000000, 0.0004618300000000 ] - [ 0.0006237400000000, -0.0002523600000000, 0.0000588500000000 ] - [ 0.0053806400000000, 0.0053191700000000, -0.0020489900000000 ] - [ -0.0000591300000000, 0.0003584100000000, 0.0004919500000000 ] - [ 0.0008682900000000, -0.0005943900000000, 0.0003895800000000 ] - [ -0.0000788700000000, 0.0003730700000000, 0.0003805800000000 ] - [ 0.0021683000000000, 0.0005592200000000, -0.0009201600000000 ] - [ 0.0002095700000000, 0.0001809500000000, 0.0003985400000000 ] - [ 0.0006237400000000, 0.0002523600000000, 0.0000588500000000 ] - [ 0.0002374400000000, 0.0004213400000000, 0.0004618300000000 ] - [ 0.0053806400000000, -0.0053191700000000, -0.0020489900000000 ] - [ -0.0000591300000000, -0.0003584100000000, 0.0004919500000000 ] - [ 0.0008682900000000, 0.0005943900000000, 0.0003895800000000 ] - [ -0.0000788700000000, -0.0003730700000000, 0.0003805800000000 ] - [ -0.0004045600000000, 0.0006955400000000, -0.0005167300000000 ] - [ -0.0001273700000000, 0.0003610300000000, -0.0003764200000000 ] - [ -0.0004012000000000, 0.0002047300000000, -0.0004299800000000 ] - [ -0.0001230000000000, 0.0003576200000000, -0.0004240400000000 ] - [ 0.0000246600000000, -0.0004205300000000, -0.0003434100000000 ] - [ -0.0001189800000000, -0.0002429900000000, -0.0004837400000000 ] - [ 0.0000841300000000, -0.0004010900000000, -0.0004180700000000 ] - [ -0.0000104300000000, -0.0002543600000000, -0.0005161400000000 ] - [ 0.0450758400000000, 0.0000000000000000, 0.0287180100000000 ] - [ 0.0002389700000000, 0.0000000000000000, 0.0005261900000000 ] - [ 0.0000865200000000, 0.0000000000000000, 0.0000730500000000 ] - [ 0.0002030800000000, 0.0000000000000000, 0.0005635500000000 ] - [ 0.0001890300000000, -0.0003023700000000, 0.0010823900000000 ] - [ 0.0001890300000000, 0.0003023700000000, 0.0010823900000000 ] - [ 0.0001889500000000, -0.0002594200000000, 0.0004558400000000 ] - [ 0.0001889500000000, 0.0002594200000000, 0.0004558400000000 ] - [ -0.0003051300000000, 0.0000252300000000, -0.0005375200000000 ] - [ -0.0003051300000000, -0.0000252300000000, -0.0005375200000000 ] - [ -0.0002343600000000, -0.0000292500000000, -0.0006055900000000 ] - [ -0.0002343600000000, 0.0000292500000000, -0.0006055900000000 ] - [ -0.0002574900000000, 0.0000000000000000, -0.0001449300000000 ] - [ 0.0001814500000000, 0.0000000000000000, -0.0005722900000000 ] - [ 0.0001474300000000, 0.0000000000000000, -0.0006181700000000 ] - [ 0.0001696900000000, 0.0000000000000000, -0.0005748600000000 ]- atom: 129 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0003728100000000, 0.0000350900000000, -0.0002978100000000 ] - [ -0.0002199400000000, -0.0006850700000000, -0.0004171400000000 ] - [ -0.0003426600000000, -0.0000217400000000, -0.0003627700000000 ] - [ -0.0002424200000000, -0.0006120600000000, -0.0003718800000000 ] - [ 0.0010017500000000, 0.0005919200000000, -0.0006239900000000 ] - [ 0.0000779700000000, -0.0000137000000000, -0.0002272900000000 ] - [ 0.0004577800000000, 0.0005382200000000, -0.0002380500000000 ] - [ 0.0002207000000000, 0.0001033200000000, -0.0003632500000000 ] - [ 0.0002186800000000, -0.0008835700000000, 0.0002727100000000 ] - [ 0.0007600500000000, 0.0002407600000000, 0.0008304100000000 ] - [ 0.0000944100000000, -0.0009822900000000, 0.0005968400000000 ] - [ 0.0009023200000000, -0.0005397300000000, -0.0009907700000000 ] - [ 0.0090314300000000, 0.0182353900000000, -0.0065321300000000 ] - [ -0.0002929600000000, -0.0004989900000000, 0.0002287500000000 ] - [ -0.0003991200000000, 0.0011769300000000, 0.0007125900000000 ] - [ -0.0002583200000000, -0.0001877300000000, 0.0003040200000000 ] - [ -0.0002027800000000, 0.0009167100000000, -0.0001195300000000 ] - [ 0.0003386400000000, -0.0002107100000000, 0.0004378700000000 ] - [ -0.0003438800000000, 0.0001365400000000, 0.0017069800000000 ] - [ 0.0004622100000000, -0.0003086200000000, 0.0001150200000000 ] - [ -0.0100160100000000, 0.0184151300000000, 0.0076965600000000 ] - [ -0.0002633800000000, -0.0011713000000000, 0.0004814300000000 ] - [ -0.0001575800000000, 0.0005075500000000, -0.0000050800000000 ] - [ -0.0002983100000000, -0.0008606100000000, 0.0004075100000000 ] - [ -0.0001838700000000, 0.0007065500000000, -0.0004140900000000 ] - [ -0.0003374700000000, -0.0000122100000000, -0.0002943400000000 ] - [ -0.0002143600000000, 0.0006500100000000, -0.0003478600000000 ] - [ -0.0003149000000000, 0.0000607800000000, -0.0003393100000000 ] - [ 0.0004788200000000, -0.0006859200000000, -0.0004836800000000 ] - [ -0.0004418400000000, -0.0000808500000000, -0.0000879300000000 ] - [ 0.0003364900000000, -0.0005691400000000, -0.0003476300000000 ] - [ 0.0000998500000000, -0.0001354100000000, -0.0004725100000000 ] - [ -0.0006951500000000, 0.0038248100000000, 0.0001851300000000 ] - [ -0.0006500000000000, -0.0005677000000000, 0.0002202400000000 ] - [ -0.0006480500000000, 0.0007153500000000, 0.0002185800000000 ] - [ -0.0006501300000000, -0.0004906900000000, 0.0002205600000000 ] - [ 0.0004852200000000, -0.0003090900000000, -0.0004840100000000 ] - [ 0.0008155600000000, -0.0003108600000000, 0.0009248300000000 ] - [ 0.0007227300000000, -0.0013030000000000, 0.0012547900000000 ] - [ 0.0005796900000000, -0.0012971500000000, -0.0008113300000000 ] - [ 0.0006669800000000, -0.0000866700000000, -0.0002087900000000 ] - [ 0.0006334800000000, -0.0000872400000000, -0.0002320800000000 ] - [ 0.0005631600000000, -0.0000512100000000, -0.0001380300000000 ] - [ 0.0007365100000000, -0.0000517100000000, -0.0003026100000000 ] - [ -0.0006503200000000, 0.0006667600000000, -0.0002200500000000 ] - [ -0.0006498200000000, -0.0003506800000000, -0.0002202200000000 ] - [ -0.0006497400000000, 0.0004770500000000, -0.0002203700000000 ] - [ -0.0006500300000000, -0.0003195900000000, -0.0002202600000000 ] - [ -0.0016002300000000, -0.0013587200000000, -0.0007986400000000 ] - [ 0.0002490400000000, -0.0013545100000000, -0.0002107100000000 ] - [ -0.0007134100000000, -0.0001489100000000, -0.0002372500000000 ] - [ -0.0006351600000000, -0.0001490600000000, -0.0007665900000000 ] - [ -0.0003599500000000, -0.0001340800000000, 0.0006211700000000 ] - [ -0.0009889200000000, -0.0001343000000000, 0.0003844600000000 ] - [ -0.0005927500000000, -0.0000751400000000, 0.0004202800000000 ] - [ -0.0007566800000000, -0.0000754800000000, 0.0005856400000000 ] - [ 0.0006767100000000, 0.0004595500000000, 0.0005032700000000 ] - [ 0.0006745200000000, -0.0003625000000000, 0.0005027600000000 ] - [ 0.0006748900000000, 0.0003445700000000, 0.0005026600000000 ] - [ 0.0006746900000000, -0.0002727900000000, 0.0005029200000000 ] - [ 0.0006726600000000, 0.0022760700000000, -0.0005054700000000 ] - [ 0.0006749600000000, -0.0004691400000000, -0.0005030900000000 ] - [ 0.0007225800000000, 0.0019251700000000, -0.0003956400000000 ] - [ 0.0006749600000000, -0.0005381800000000, -0.0005029100000000 ] - [ 0.0000867600000000, -0.0022953600000000, -0.0002730700000000 ] - [ 0.0000841700000000, 0.0002622200000000, -0.0002710500000000 ] - [ 0.0000855400000000, -0.0001375400000000, -0.0002704200000000 ] - [ 0.0000842000000000, 0.0001980000000000, -0.0002711600000000 ] - [ 0.0002167600000000, 0.0001045400000000, -0.0003107200000000 ] - [ -0.0003839400000000, 0.0001044000000000, -0.0002313200000000 ] - [ 0.0000637900000000, 0.0000645700000000, -0.0002379200000000 ] - [ -0.0002319600000000, 0.0000649500000000, -0.0003043900000000 ] - [ -0.0007436500000000, 0.0011672600000000, 0.0003963200000000 ] - [ 0.0005752700000000, 0.0011667400000000, 0.0001466100000000 ] - [ -0.0002318400000000, -0.0000182600000000, 0.0001401200000000 ] - [ 0.0000628800000000, -0.0000176000000000, 0.0004010800000000 ] - [ 0.0000838600000000, -0.0003122800000000, 0.0002689400000000 ] - [ 0.0000844300000000, 0.0002416000000000, 0.0002710500000000 ] - [ 0.0000806500000000, -0.0009021300000000, 0.0002737100000000 ] - [ 0.0000844800000000, 0.0002910500000000, 0.0002710700000000 ] - [ 0.0004272700000000, -0.0002663900000000, 0.0001273700000000 ] - [ -0.0001551600000000, 0.0002983700000000, -0.0000318600000000 ] - [ 0.0001937200000000, -0.0002113900000000, -0.0001135400000000 ] - [ -0.0000967500000000, 0.0001780900000000, 0.0000309000000000 ] - [ 0.0013539900000000, 0.0000779200000000, 0.0013421000000000 ] - [ -0.0001562700000000, 0.0003287600000000, -0.0000524900000000 ] - [ 0.0002645000000000, -0.0002401300000000, -0.0006024500000000 ] - [ -0.0000687500000000, 0.0002148600000000, 0.0000386500000000 ] - [ -0.0004272800000000, -0.0002613600000000, -0.0001264100000000 ] - [ 0.0001558700000000, 0.0002986900000000, 0.0000319400000000 ] - [ -0.0001931400000000, -0.0002101700000000, 0.0001125500000000 ] - [ 0.0000971900000000, 0.0001780200000000, -0.0000311300000000 ] - [ -0.0013587400000000, 0.0000767400000000, -0.0013452500000000 ] - [ 0.0001555700000000, 0.0003284500000000, 0.0000526100000000 ] - [ -0.0002643800000000, -0.0002400200000000, 0.0006033300000000 ] - [ 0.0000686500000000, 0.0002152000000000, -0.0000388600000000 ] - [ -0.0002467600000000, -0.0009321600000000, -0.0002244100000000 ] - [ -0.0000320900000000, -0.0000314900000000, -0.0004930600000000 ] - [ -0.0001260300000000, -0.0007077100000000, -0.0003994600000000 ] - [ -0.0000957100000000, -0.0000817800000000, -0.0004064500000000 ] - [ -0.0001110300000000, 0.0002798500000000, -0.0005939900000000 ] - [ 0.0001952300000000, 0.0005905800000000, -0.0004008600000000 ] - [ 0.0000524000000000, 0.0002752200000000, -0.0004466800000000 ] - [ 0.0001559700000000, 0.0005316400000000, -0.0003871500000000 ] - [ 0.0000662300000000, 0.0005949200000000, 0.0003865600000000 ] - [ -0.0029700900000000, 0.0054317400000000, 0.0033687300000000 ] - [ 0.0001225400000000, 0.0000491800000000, 0.0005498700000000 ] - [ 0.0003801000000000, -0.0007175800000000, 0.0000639200000000 ] - [ -0.0039604100000000, -0.0016809500000000, -0.0066548800000000 ] - [ -0.0001279600000000, 0.0009051200000000, 0.0004567500000000 ] - [ 0.0008212200000000, -0.0007289200000000, 0.0016506800000000 ] - [ -0.0002124400000000, 0.0009387000000000, 0.0002830200000000 ] - [ 0.0032057500000000, 0.0062250700000000, -0.0025591300000000 ] - [ 0.0001519900000000, 0.0013203500000000, 0.0004361900000000 ] - [ -0.0001635400000000, 0.0000083900000000, 0.0007580400000000 ] - [ 0.0000947700000000, 0.0007776000000000, 0.0002715500000000 ] - [ 0.0037572100000000, -0.0024253600000000, 0.0075076200000000 ] - [ -0.0000903200000000, 0.0001773200000000, 0.0003656400000000 ] - [ -0.0010484900000000, -0.0014730300000000, -0.0008307100000000 ] - [ -0.0000062100000000, 0.0002105500000000, 0.0005384200000000 ] - [ 0.0000276400000000, -0.0002025000000000, -0.0005983700000000 ] - [ -0.0001859400000000, 0.0006959900000000, -0.0003292800000000 ] - [ -0.0000923500000000, 0.0000204000000000, -0.0004224400000000 ] - [ -0.0001225400000000, 0.0006459500000000, -0.0004158600000000 ] - [ 0.0000233900000000, -0.0001373800000000, -0.0004210000000000 ] - [ 0.0003290200000000, -0.0004471300000000, -0.0002286400000000 ] - [ 0.0000624200000000, -0.0001964600000000, -0.0004352100000000 ] - [ 0.0001658200000000, -0.0004518000000000, -0.0003757600000000 ] - [ 0.0005897000000000, -0.0480132300000000, 0.0000300400000000 ] - [ 0.0001928800000000, 0.0007214400000000, 0.0005638700000000 ] - [ 0.0001930800000000, -0.0001440900000000, 0.0005656600000000 ] - [ 0.0001927700000000, 0.0004762800000000, 0.0005639900000000 ] - [ 0.0000676000000000, 0.0005366500000000, 0.0013520400000000 ] - [ -0.0004532800000000, 0.0005383900000000, -0.0002218200000000 ] - [ 0.0001109400000000, 0.0005387500000000, 0.0001027600000000 ] - [ -0.0004940600000000, 0.0005362400000000, 0.0010222400000000 ] - [ -0.0002179200000000, 0.0002173200000000, -0.0004709100000000 ] - [ -0.0001674300000000, 0.0002172400000000, -0.0006571000000000 ] - [ -0.0001633200000000, 0.0000268700000000, -0.0007526500000000 ] - [ -0.0002222700000000, 0.0000276300000000, -0.0003755000000000 ] - [ 0.0001917100000000, -0.0003951900000000, -0.0005633300000000 ] - [ 0.0001918700000000, 0.0003386400000000, -0.0005639600000000 ] - [ 0.0001919200000000, -0.0003534300000000, -0.0005640500000000 ] - [ 0.0001918700000000, 0.0002722200000000, -0.0005640600000000 ]- atom: 129 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0004234400000000, -0.0001848300000000, -0.0000591900000000 ] - [ -0.0002791600000000, -0.0003663700000000, -0.0002969100000000 ] - [ -0.0002706700000000, -0.0003226600000000, -0.0005843200000000 ] - [ -0.0002817000000000, -0.0003507000000000, -0.0004133700000000 ] - [ 0.0005285900000000, 0.0002416600000000, -0.0004573600000000 ] - [ 0.0003439900000000, 0.0004011300000000, -0.0003864900000000 ] - [ 0.0000083300000000, 0.0006354400000000, -0.0004044100000000 ] - [ 0.0002887900000000, 0.0002647200000000, -0.0003415200000000 ] - [ 0.0003018400000000, -0.0003985400000000, 0.0002476600000000 ] - [ 0.0002605000000000, 0.0001721200000000, -0.0005926900000000 ] - [ 0.0002055900000000, -0.0001843000000000, 0.0004485300000000 ] - [ 0.0010007900000000, -0.0022272000000000, 0.0009832000000000 ] - [ -0.0049836100000000, -0.0069146700000000, 0.0056178200000000 ] - [ -0.0002908300000000, 0.0002392500000000, 0.0004044900000000 ] - [ -0.0001284300000000, -0.0006108300000000, -0.0019856300000000 ] - [ -0.0002893300000000, 0.0003628900000000, 0.0003258400000000 ] - [ 0.0002605000000000, -0.0001721200000000, -0.0005926900000000 ] - [ 0.0003018400000000, 0.0003985400000000, 0.0002476600000000 ] - [ 0.0010007900000000, 0.0022272000000000, 0.0009832000000000 ] - [ 0.0002055900000000, 0.0001843000000000, 0.0004485300000000 ] - [ -0.0049836100000000, 0.0069146700000000, 0.0056178200000000 ] - [ -0.0002908300000000, -0.0002392500000000, 0.0004044900000000 ] - [ -0.0001284300000000, 0.0006108300000000, -0.0019856300000000 ] - [ -0.0002893300000000, -0.0003628900000000, 0.0003258400000000 ] - [ -0.0004234400000000, 0.0001848300000000, -0.0000591900000000 ] - [ -0.0002791600000000, 0.0003663700000000, -0.0002969100000000 ] - [ -0.0002706700000000, 0.0003226600000000, -0.0005843200000000 ] - [ -0.0002817000000000, 0.0003507000000000, -0.0004133700000000 ] - [ 0.0003439900000000, -0.0004011300000000, -0.0003864900000000 ] - [ 0.0005285900000000, -0.0002416600000000, -0.0004573600000000 ] - [ 0.0002887900000000, -0.0002647200000000, -0.0003415200000000 ] - [ 0.0000083300000000, -0.0006354400000000, -0.0004044100000000 ] - [ 0.0218875300000000, 0.0000000000000000, 0.0144806700000000 ] - [ -0.0006763700000000, 0.0000000000000000, 0.0002199200000000 ] - [ 0.0006717500000000, 0.0000000000000000, -0.0018827800000000 ] - [ -0.0006633500000000, 0.0000000000000000, 0.0002015600000000 ] - [ 0.0006477200000000, 0.0001199000000000, -0.0003666900000000 ] - [ 0.0006477200000000, -0.0001199000000000, -0.0003666900000000 ] - [ 0.0005431300000000, -0.0001083000000000, 0.0011206200000000 ] - [ 0.0005431300000000, 0.0001083000000000, 0.0011206200000000 ] - [ 0.0005680200000000, -0.0000996800000000, -0.0001255200000000 ] - [ 0.0005680200000000, 0.0000996800000000, -0.0001255200000000 ] - [ 0.0006644500000000, 0.0001334000000000, -0.0003054100000000 ] - [ 0.0006644500000000, -0.0001334000000000, -0.0003054100000000 ] - [ -0.0014101700000000, 0.0000000000000000, 0.0002806300000000 ] - [ -0.0006298600000000, 0.0000000000000000, -0.0001856200000000 ] - [ -0.0007073000000000, 0.0000000000000000, -0.0007110900000000 ] - [ -0.0006457700000000, 0.0000000000000000, -0.0002606300000000 ] - [ -0.0010350300000000, -0.0005160400000000, -0.0002116400000000 ] - [ -0.0010350300000000, 0.0005160400000000, -0.0002116400000000 ] - [ -0.0006656200000000, 0.0002621100000000, -0.0008404900000000 ] - [ -0.0006656200000000, -0.0002621100000000, -0.0008404900000000 ] - [ -0.0007004600000000, 0.0001214500000000, 0.0007109000000000 ] - [ -0.0007004600000000, -0.0001214500000000, 0.0007109000000000 ] - [ -0.0006579500000000, 0.0000241100000000, 0.0003483000000000 ] - [ -0.0006579500000000, -0.0000241100000000, 0.0003483000000000 ] - [ 0.0002287500000000, 0.0000000000000000, 0.0004246200000000 ] - [ 0.0006790100000000, 0.0000000000000000, 0.0005070300000000 ] - [ 0.0007430800000000, 0.0000000000000000, 0.0004312200000000 ] - [ 0.0006735300000000, 0.0000000000000000, 0.0004996200000000 ] - [ 0.0009238000000000, 0.0000000000000000, -0.0028479000000000 ] - [ 0.0006921600000000, 0.0000000000000000, -0.0005434500000000 ] - [ 0.0165687400000000, 0.0000000000000000, 0.0426590500000000 ] - [ 0.0006400900000000, 0.0000000000000000, -0.0004515900000000 ] - [ -0.0019331700000000, 0.0000000000000000, -0.0001125500000000 ] - [ 0.0000702800000000, 0.0000000000000000, -0.0002723500000000 ] - [ 0.0012634700000000, 0.0000000000000000, 0.0006846000000000 ] - [ 0.0000747400000000, 0.0000000000000000, -0.0002673300000000 ] - [ -0.0001603000000000, -0.0001404800000000, -0.0004251700000000 ] - [ -0.0001603000000000, 0.0001404800000000, -0.0004251700000000 ] - [ -0.0000224100000000, 0.0000585300000000, -0.0001682800000000 ] - [ -0.0000224100000000, -0.0000585300000000, -0.0001682800000000 ] - [ -0.0003329400000000, 0.0004270000000000, 0.0003241800000000 ] - [ -0.0003329400000000, -0.0004270000000000, 0.0003241800000000 ] - [ -0.0000348200000000, -0.0002490500000000, 0.0002751000000000 ] - [ -0.0000348200000000, 0.0002490500000000, 0.0002751000000000 ] - [ 0.0002328400000000, 0.0000000000000000, 0.0009776700000000 ] - [ 0.0000960500000000, 0.0000000000000000, 0.0002919500000000 ] - [ -0.0015075900000000, 0.0000000000000000, -0.0003102300000000 ] - [ 0.0000853800000000, 0.0000000000000000, 0.0002505200000000 ] - [ 0.0004987600000000, 0.0004906200000000, -0.0000839700000000 ] - [ 0.0000377200000000, -0.0000491100000000, -0.0000086500000000 ] - [ -0.0003016400000000, -0.0002037500000000, 0.0001968200000000 ] - [ -0.0000051700000000, 0.0000456800000000, 0.0000152300000000 ] - [ 0.0007325900000000, 0.0014571500000000, -0.0008492100000000 ] - [ -0.0000341900000000, 0.0000105900000000, -0.0000395300000000 ] - [ -0.0000456800000000, -0.0001093100000000, 0.0004188700000000 ] - [ -0.0000036300000000, 0.0000026400000000, 0.0000375000000000 ] - [ 0.0004987600000000, -0.0004906200000000, -0.0000839700000000 ] - [ 0.0000377200000000, 0.0000491100000000, -0.0000086500000000 ] - [ -0.0003016400000000, 0.0002037500000000, 0.0001968200000000 ] - [ -0.0000051700000000, -0.0000456800000000, 0.0000152300000000 ] - [ 0.0007325900000000, -0.0014571500000000, -0.0008492100000000 ] - [ -0.0000341900000000, -0.0000105900000000, -0.0000395300000000 ] - [ -0.0000456800000000, 0.0001093100000000, 0.0004188700000000 ] - [ -0.0000036300000000, -0.0000026400000000, 0.0000375000000000 ] - [ -0.0001049400000000, -0.0003653200000000, -0.0001560200000000 ] - [ -0.0001325100000000, -0.0003864600000000, -0.0003515300000000 ] - [ 0.0000856300000000, -0.0005154000000000, -0.0004525900000000 ] - [ -0.0000961900000000, -0.0003387700000000, -0.0004457900000000 ] - [ 0.0000606400000000, 0.0003082400000000, -0.0006570900000000 ] - [ 0.0001508500000000, 0.0003674200000000, -0.0005441100000000 ] - [ 0.0001883100000000, 0.0003161900000000, -0.0001958100000000 ] - [ 0.0000766000000000, 0.0004238000000000, -0.0003299800000000 ] - [ 0.0000333900000000, -0.0002070300000000, 0.0001369900000000 ] - [ 0.0016130400000000, -0.0006816000000000, -0.0024634500000000 ] - [ 0.0002011700000000, -0.0004467700000000, 0.0005695000000000 ] - [ -0.0006709400000000, 0.0001286400000000, 0.0013715500000000 ] - [ 0.0011204200000000, -0.0037646700000000, 0.0077648100000000 ] - [ -0.0001151500000000, 0.0003822400000000, 0.0004453600000000 ] - [ -0.0033516000000000, 0.0045931800000000, 0.0046257700000000 ] - [ -0.0000651800000000, 0.0003483900000000, 0.0004209100000000 ] - [ 0.0016130400000000, 0.0006816000000000, -0.0024634500000000 ] - [ 0.0000333900000000, 0.0002070300000000, 0.0001369900000000 ] - [ -0.0006709400000000, -0.0001286400000000, 0.0013715500000000 ] - [ 0.0002011700000000, 0.0004467700000000, 0.0005695000000000 ] - [ 0.0011204200000000, 0.0037646700000000, 0.0077648100000000 ] - [ -0.0001151500000000, -0.0003822400000000, 0.0004453600000000 ] - [ -0.0033516000000000, -0.0045931800000000, 0.0046257700000000 ] - [ -0.0000651800000000, -0.0003483900000000, 0.0004209100000000 ] - [ -0.0001049400000000, 0.0003653200000000, -0.0001560200000000 ] - [ -0.0001325100000000, 0.0003864600000000, -0.0003515300000000 ] - [ 0.0000856300000000, 0.0005154000000000, -0.0004525900000000 ] - [ -0.0000961900000000, 0.0003387700000000, -0.0004457900000000 ] - [ 0.0001508500000000, -0.0003674200000000, -0.0005441100000000 ] - [ 0.0000606400000000, -0.0003082400000000, -0.0006570900000000 ] - [ 0.0000766000000000, -0.0004238000000000, -0.0003299800000000 ] - [ 0.0001883100000000, -0.0003161900000000, -0.0001958100000000 ] - [ -0.0282415300000000, 0.0000000000000000, -0.0809390200000000 ] - [ 0.0002308000000000, 0.0000000000000000, 0.0004869500000000 ] - [ 0.0006821000000000, 0.0000000000000000, 0.0030149100000000 ] - [ 0.0001932800000000, 0.0000000000000000, 0.0006099700000000 ] - [ -0.0003009200000000, 0.0004604700000000, 0.0007298000000000 ] - [ -0.0003009200000000, -0.0004604700000000, 0.0007298000000000 ] - [ 0.0003263700000000, -0.0007862800000000, 0.0007303000000000 ] - [ 0.0003263700000000, 0.0007862800000000, 0.0007303000000000 ] - [ -0.0002189900000000, 0.0000928700000000, -0.0004317500000000 ] - [ -0.0002189900000000, -0.0000928700000000, -0.0004317500000000 ] - [ -0.0001506800000000, -0.0001886900000000, -0.0006865600000000 ] - [ -0.0001506800000000, 0.0001886900000000, -0.0006865600000000 ] - [ 0.0006091400000000, 0.0000000000000000, -0.0009893300000000 ] - [ 0.0001832300000000, 0.0000000000000000, -0.0006072200000000 ] - [ 0.0001382600000000, 0.0000000000000000, -0.0003195300000000 ] - [ 0.0001808600000000, 0.0000000000000000, -0.0005380500000000 ]- atom: 129 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0001339800000000, -0.0004880800000000, -0.0006529100000000 ] - [ -0.0002777400000000, -0.0003064300000000, -0.0004150900000000 ] - [ -0.0002867000000000, -0.0003500400000000, -0.0001272900000000 ] - [ -0.0002753000000000, -0.0003219300000000, -0.0002983800000000 ] - [ 0.0000280100000000, 0.0004310900000000, -0.0002539700000000 ] - [ 0.0002128000000000, 0.0002715100000000, -0.0003250500000000 ] - [ 0.0005489900000000, 0.0000377100000000, -0.0003069700000000 ] - [ 0.0002681500000000, 0.0004081200000000, -0.0003700600000000 ] - [ 0.0002556200000000, -0.0002746500000000, 0.0004631200000000 ] - [ 0.0002951100000000, -0.0008396000000000, 0.0012994600000000 ] - [ 0.0003515900000000, -0.0004890800000000, 0.0002618900000000 ] - [ -0.0004433900000000, 0.0015568200000000, -0.0002727800000000 ] - [ 0.0043673400000000, 0.0074556500000000, -0.0049322200000000 ] - [ -0.0002655600000000, 0.0004336700000000, 0.0003055400000000 ] - [ -0.0004264400000000, 0.0012810700000000, 0.0026887000000000 ] - [ -0.0002670900000000, 0.0003098700000000, 0.0003847500000000 ] - [ 0.0002951100000000, 0.0008396000000000, 0.0012994600000000 ] - [ 0.0002556200000000, 0.0002746500000000, 0.0004631200000000 ] - [ -0.0004433900000000, -0.0015568200000000, -0.0002727800000000 ] - [ 0.0003515900000000, 0.0004890800000000, 0.0002618900000000 ] - [ 0.0043673400000000, -0.0074556500000000, -0.0049322200000000 ] - [ -0.0002655600000000, -0.0004336700000000, 0.0003055400000000 ] - [ -0.0004264400000000, -0.0012810700000000, 0.0026887000000000 ] - [ -0.0002670900000000, -0.0003098700000000, 0.0003847500000000 ] - [ -0.0001339800000000, 0.0004880800000000, -0.0006529100000000 ] - [ -0.0002777400000000, 0.0003064300000000, -0.0004150900000000 ] - [ -0.0002867000000000, 0.0003500400000000, -0.0001272900000000 ] - [ -0.0002753000000000, 0.0003219300000000, -0.0002983800000000 ] - [ 0.0002128000000000, -0.0002715100000000, -0.0003250500000000 ] - [ 0.0000280100000000, -0.0004310900000000, -0.0002539700000000 ] - [ 0.0002681500000000, -0.0004081200000000, -0.0003700600000000 ] - [ 0.0005489900000000, -0.0000377100000000, -0.0003069700000000 ] - [ -0.0226554700000000, 0.0000000000000000, -0.0139074800000000 ] - [ -0.0006234200000000, 0.0000000000000000, 0.0002202500000000 ] - [ -0.0019698900000000, 0.0000000000000000, 0.0023232700000000 ] - [ -0.0006367200000000, 0.0000000000000000, 0.0002386900000000 ] - [ 0.0006539000000000, -0.0001188000000000, 0.0008070000000000 ] - [ 0.0006539000000000, 0.0001188000000000, 0.0008070000000000 ] - [ 0.0007571800000000, 0.0001068000000000, -0.0006807400000000 ] - [ 0.0007571800000000, -0.0001068000000000, -0.0006807400000000 ] - [ 0.0007320900000000, 0.0000998100000000, -0.0003158100000000 ] - [ 0.0007320900000000, -0.0000998100000000, -0.0003158100000000 ] - [ 0.0006353700000000, -0.0001334300000000, -0.0001360400000000 ] - [ 0.0006353700000000, 0.0001334300000000, -0.0001360400000000 ] - [ 0.0001109700000000, 0.0000000000000000, -0.0007231100000000 ] - [ -0.0006698800000000, 0.0000000000000000, -0.0002554600000000 ] - [ -0.0005917900000000, 0.0000000000000000, 0.0002696400000000 ] - [ -0.0006542600000000, 0.0000000000000000, -0.0001804500000000 ] - [ -0.0003133700000000, 0.0005168000000000, -0.0007947800000000 ] - [ -0.0003133700000000, -0.0005168000000000, -0.0007947800000000 ] - [ -0.0006832500000000, -0.0002628600000000, -0.0001659500000000 ] - [ -0.0006832500000000, 0.0002628600000000, -0.0001659500000000 ] - [ -0.0006491300000000, -0.0001217000000000, 0.0002940700000000 ] - [ -0.0006491300000000, 0.0001217000000000, 0.0002940700000000 ] - [ -0.0006918600000000, -0.0000241800000000, 0.0006571400000000 ] - [ -0.0006918600000000, 0.0000241800000000, 0.0006571400000000 ] - [ 0.0011215200000000, 0.0000000000000000, 0.0005803300000000 ] - [ 0.0006709000000000, 0.0000000000000000, 0.0004980500000000 ] - [ 0.0006066700000000, 0.0000000000000000, 0.0005737700000000 ] - [ 0.0006765200000000, 0.0000000000000000, 0.0005054500000000 ] - [ 0.0004267300000000, 0.0000000000000000, 0.0018372500000000 ] - [ 0.0006586800000000, 0.0000000000000000, -0.0004637800000000 ] - [ -0.0160384300000000, 0.0000000000000000, -0.0458440100000000 ] - [ 0.0007103900000000, 0.0000000000000000, -0.0005549500000000 ] - [ 0.0020925700000000, 0.0000000000000000, -0.0004366700000000 ] - [ 0.0000985400000000, 0.0000000000000000, -0.0002705000000000 ] - [ -0.0010912900000000, 0.0000000000000000, -0.0012269100000000 ] - [ 0.0000940700000000, 0.0000000000000000, -0.0002755500000000 ] - [ -0.0000077000000000, 0.0001408000000000, -0.0001174700000000 ] - [ -0.0000077000000000, -0.0001408000000000, -0.0001174700000000 ] - [ -0.0001453900000000, -0.0000580900000000, -0.0003745800000000 ] - [ -0.0001453900000000, 0.0000580900000000, -0.0003745800000000 ] - [ 0.0001651100000000, -0.0004284300000000, 0.0002184300000000 ] - [ 0.0001651100000000, 0.0004284300000000, 0.0002184300000000 ] - [ -0.0001338100000000, 0.0002489400000000, 0.0002661600000000 ] - [ -0.0001338100000000, -0.0002489400000000, 0.0002661600000000 ] - [ -0.0000625200000000, 0.0000000000000000, -0.0004379000000000 ] - [ 0.0000728500000000, 0.0000000000000000, 0.0002496000000000 ] - [ 0.0016838600000000, 0.0000000000000000, 0.0008525800000000 ] - [ 0.0000835500000000, 0.0000000000000000, 0.0002911500000000 ] - [ -0.0004979200000000, -0.0004911000000000, 0.0000837700000000 ] - [ -0.0000374400000000, 0.0000491500000000, 0.0000080000000000 ] - [ 0.0003026500000000, 0.0002038900000000, -0.0001976600000000 ] - [ 0.0000055300000000, -0.0000457600000000, -0.0000158800000000 ] - [ -0.0007331400000000, -0.0014570400000000, 0.0008503800000000 ] - [ 0.0000342200000000, -0.0000105400000000, 0.0000390400000000 ] - [ 0.0000452400000000, 0.0001076300000000, -0.0004203100000000 ] - [ 0.0000038300000000, -0.0000027900000000, -0.0000382500000000 ] - [ -0.0004979200000000, 0.0004911000000000, 0.0000837700000000 ] - [ -0.0000374400000000, -0.0000491500000000, 0.0000080000000000 ] - [ 0.0003026500000000, -0.0002038900000000, -0.0001976600000000 ] - [ 0.0000055300000000, 0.0000457600000000, -0.0000158800000000 ] - [ -0.0007331400000000, 0.0014570400000000, 0.0008503800000000 ] - [ 0.0000342200000000, 0.0000105400000000, 0.0000390400000000 ] - [ 0.0000452400000000, -0.0001076300000000, -0.0004203100000000 ] - [ 0.0000038300000000, 0.0000027900000000, -0.0000382500000000 ] - [ -0.0001129000000000, -0.0003624600000000, -0.0006675900000000 ] - [ -0.0000854700000000, -0.0003413700000000, -0.0004715200000000 ] - [ -0.0003035500000000, -0.0002130900000000, -0.0003711000000000 ] - [ -0.0001218900000000, -0.0003891800000000, -0.0003770600000000 ] - [ 0.0001583800000000, 0.0004195700000000, -0.0001652000000000 ] - [ 0.0000678700000000, 0.0003604700000000, -0.0002785400000000 ] - [ 0.0000303700000000, 0.0004117100000000, -0.0006269700000000 ] - [ 0.0001420700000000, 0.0003041500000000, -0.0004928900000000 ] - [ 0.0001852400000000, -0.0005207200000000, 0.0006854500000000 ] - [ -0.0013975000000000, -0.0000374000000000, 0.0032918900000000 ] - [ 0.0000164600000000, -0.0002812300000000, 0.0002515100000000 ] - [ 0.0008859700000000, -0.0008573500000000, -0.0005485500000000 ] - [ -0.0013155400000000, 0.0044203400000000, -0.0068700700000000 ] - [ -0.0001031200000000, 0.0003456700000000, 0.0003760500000000 ] - [ 0.0031313900000000, -0.0038715200000000, -0.0038358100000000 ] - [ -0.0001532200000000, 0.0003797200000000, 0.0004004900000000 ] - [ -0.0013975000000000, 0.0000374000000000, 0.0032918900000000 ] - [ 0.0001852400000000, 0.0005207200000000, 0.0006854500000000 ] - [ 0.0008859700000000, 0.0008573500000000, -0.0005485500000000 ] - [ 0.0000164600000000, 0.0002812300000000, 0.0002515100000000 ] - [ -0.0013155400000000, -0.0044203400000000, -0.0068700700000000 ] - [ -0.0001031200000000, -0.0003456700000000, 0.0003760500000000 ] - [ 0.0031313900000000, 0.0038715200000000, -0.0038358100000000 ] - [ -0.0001532200000000, -0.0003797200000000, 0.0004004900000000 ] - [ -0.0001129000000000, 0.0003624600000000, -0.0006675900000000 ] - [ -0.0000854700000000, 0.0003413700000000, -0.0004715200000000 ] - [ -0.0003035500000000, 0.0002130900000000, -0.0003711000000000 ] - [ -0.0001218900000000, 0.0003891800000000, -0.0003770600000000 ] - [ 0.0000678700000000, -0.0003604700000000, -0.0002785400000000 ] - [ 0.0001583800000000, -0.0004195700000000, -0.0001652000000000 ] - [ 0.0001420700000000, -0.0003041500000000, -0.0004928900000000 ] - [ 0.0000303700000000, -0.0004117100000000, -0.0006269700000000 ] - [ 0.0289674800000000, 0.0000000000000000, 0.0841756000000000 ] - [ 0.0001549000000000, 0.0000000000000000, 0.0006405300000000 ] - [ -0.0002979700000000, 0.0000000000000000, -0.0018755700000000 ] - [ 0.0001924600000000, 0.0000000000000000, 0.0005172700000000 ] - [ -0.0000849200000000, -0.0004590500000000, 0.0003960800000000 ] - [ -0.0000849200000000, 0.0004590500000000, 0.0003960800000000 ] - [ -0.0007102500000000, 0.0007877200000000, 0.0003965300000000 ] - [ -0.0007102500000000, -0.0007877200000000, 0.0003965300000000 ] - [ -0.0001660200000000, -0.0000932800000000, -0.0006970600000000 ] - [ -0.0001660200000000, 0.0000932800000000, -0.0006970600000000 ] - [ -0.0002345400000000, 0.0001884500000000, -0.0004419600000000 ] - [ -0.0002345400000000, -0.0001884500000000, -0.0004419600000000 ] - [ -0.0002250300000000, 0.0000000000000000, -0.0001385500000000 ] - [ 0.0002006300000000, 0.0000000000000000, -0.0005211800000000 ] - [ 0.0002456500000000, 0.0000000000000000, -0.0008089300000000 ] - [ 0.0002030700000000, 0.0000000000000000, -0.0005903800000000 ]