# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/01875298-1e21-4442-9e88-2a581d1dc368/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 BaZnCl4 / Pbcn (60) / materials id 23522](https://mdr.nims.go.jp/datasets/5022c445-1887-4e9f-9f43-288df69f6978) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "Pbcn" number: 60 Hall_symbol: "-P 2n 2ab"supercell_matrix:- [ 3, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 6.442652619999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 15.255471310000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.812581090000000 ] # c points: - symbol: Cl # 1 coordinates: [ 0.849161210000000, 0.201216920000000, 0.472200820000000 ] mass: 35.453000 - symbol: Cl # 2 coordinates: [ 0.349161210000000, 0.298783080000000, 0.527799180000000 ] mass: 35.453000 - symbol: Cl # 3 coordinates: [ 0.650838790000000, 0.298783080000000, 0.972200820000000 ] mass: 35.453000 - symbol: Cl # 4 coordinates: [ 0.150838790000000, 0.201216920000000, 0.027799180000000 ] mass: 35.453000 - symbol: Cl # 5 coordinates: [ 0.150838790000000, 0.798783080000000, 0.527799180000000 ] mass: 35.453000 - symbol: Cl # 6 coordinates: [ 0.650838790000000, 0.701216920000000, 0.472200820000000 ] mass: 35.453000 - symbol: Cl # 7 coordinates: [ 0.349161210000000, 0.701216920000000, 0.027799180000000 ] mass: 35.453000 - symbol: Cl # 8 coordinates: [ 0.849161210000000, 0.798783080000000, 0.972200820000000 ] mass: 35.453000 - symbol: Cl # 9 coordinates: [ 0.752985870000000, 0.463725310000000, 0.590283940000000 ] mass: 35.453000 - symbol: Cl # 10 coordinates: [ 0.252985870000000, 0.036274690000000, 0.409716060000000 ] mass: 35.453000 - symbol: Cl # 11 coordinates: [ 0.747014130000000, 0.036274690000000, 0.090283940000000 ] mass: 35.453000 - symbol: Cl # 12 coordinates: [ 0.247014130000000, 0.463725310000000, 0.909716060000000 ] mass: 35.453000 - symbol: Cl # 13 coordinates: [ 0.247014130000000, 0.536274690000000, 0.409716060000000 ] mass: 35.453000 - symbol: Cl # 14 coordinates: [ 0.747014130000000, 0.963725310000000, 0.590283940000000 ] mass: 35.453000 - symbol: Cl # 15 coordinates: [ 0.252985870000000, 0.963725310000000, 0.909716060000000 ] mass: 35.453000 - symbol: Cl # 16 coordinates: [ 0.752985870000000, 0.536274690000000, 0.090283940000000 ] mass: 35.453000 - symbol: Zn # 17 coordinates: [ 0.000000000000000, 0.890153890000000, 0.750000000000000 ] mass: 65.380000 - symbol: Zn # 18 coordinates: [ 0.500000000000000, 0.609846110000000, 0.250000000000000 ] mass: 65.380000 - symbol: Zn # 19 coordinates: [ 0.000000000000000, 0.109846110000000, 0.250000000000000 ] mass: 65.380000 - symbol: Zn # 20 coordinates: [ 0.500000000000000, 0.390153890000000, 0.750000000000000 ] mass: 65.380000 - symbol: Ba # 21 coordinates: [ 0.500000000000000, 0.128662280000000, 0.750000000000000 ] mass: 137.327000 - symbol: Ba # 22 coordinates: [ 0.000000000000000, 0.371337720000000, 0.250000000000000 ] mass: 137.327000 - symbol: Ba # 23 coordinates: [ 0.500000000000000, 0.871337720000000, 0.250000000000000 ] mass: 137.327000 - symbol: Ba # 24 coordinates: [ 0.000000000000000, 0.628662280000000, 0.750000000000000 ] mass: 137.327000 reciprocal_lattice: # without 2pi - [ 0.155215570197854, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.065550252737488, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.146787243599621 ] # c*unit_cell: lattice: - [ 6.442652620000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 15.255471310000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.812581090000000 ] # c points: - symbol: Cl # 1 coordinates: [ 0.849161210000000, 0.201216920000000, 0.472200820000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 2 coordinates: [ 0.349161210000000, 0.298783080000000, 0.527799180000000 ] mass: 35.453000 reduced_to: 2 - symbol: Cl # 3 coordinates: [ 0.650838790000000, 0.298783080000000, 0.972200820000000 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 4 coordinates: [ 0.150838790000000, 0.201216920000000, 0.027799180000000 ] mass: 35.453000 reduced_to: 4 - symbol: Cl # 5 coordinates: [ 0.150838790000000, 0.798783080000000, 0.527799180000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 6 coordinates: [ 0.650838790000000, 0.701216920000000, 0.472200820000000 ] mass: 35.453000 reduced_to: 6 - symbol: Cl # 7 coordinates: [ 0.349161210000000, 0.701216920000000, 0.027799180000000 ] mass: 35.453000 reduced_to: 7 - symbol: Cl # 8 coordinates: [ 0.849161210000000, 0.798783080000000, 0.972200820000000 ] mass: 35.453000 reduced_to: 8 - symbol: Cl # 9 coordinates: [ 0.752985870000000, 0.463725310000000, 0.590283940000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 10 coordinates: [ 0.252985870000000, 0.036274690000000, 0.409716060000000 ] mass: 35.453000 reduced_to: 10 - symbol: Cl # 11 coordinates: [ 0.747014130000000, 0.036274690000000, 0.090283940000000 ] mass: 35.453000 reduced_to: 11 - symbol: Cl # 12 coordinates: [ 0.247014130000000, 0.463725310000000, 0.909716060000000 ] mass: 35.453000 reduced_to: 12 - symbol: Cl # 13 coordinates: [ 0.247014130000000, 0.536274690000000, 0.409716060000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 14 coordinates: [ 0.747014130000000, 0.963725310000000, 0.590283940000000 ] mass: 35.453000 reduced_to: 14 - symbol: Cl # 15 coordinates: [ 0.252985870000000, 0.963725310000000, 0.909716060000000 ] mass: 35.453000 reduced_to: 15 - symbol: Cl # 16 coordinates: [ 0.752985870000000, 0.536274690000000, 0.090283940000000 ] mass: 35.453000 reduced_to: 16 - symbol: Zn # 17 coordinates: [ 0.000000000000000, 0.890153890000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 17 - symbol: Zn # 18 coordinates: [ 0.500000000000000, 0.609846110000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 18 - symbol: Zn # 19 coordinates: [ 0.000000000000000, 0.109846110000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 20 coordinates: [ 0.500000000000000, 0.390153890000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 20 - symbol: Ba # 21 coordinates: [ 0.500000000000000, 0.128662280000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 21 - symbol: Ba # 22 coordinates: [ 0.000000000000000, 0.371337720000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 22 - symbol: Ba # 23 coordinates: [ 0.500000000000000, 0.871337720000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 23 - symbol: Ba # 24 coordinates: [ 0.000000000000000, 0.628662280000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 24supercell: lattice: - [ 19.327957859999998, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 15.255471310000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.625162180000000 ] # c points: - symbol: Cl # 1 coordinates: [ 0.283053736666667, 0.201216920000000, 0.236100410000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 2 coordinates: [ 0.616387070000000, 0.201216920000000, 0.236100410000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 3 coordinates: [ 0.949720403333333, 0.201216920000000, 0.236100410000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 4 coordinates: [ 0.283053736666667, 0.201216920000000, 0.736100410000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 5 coordinates: [ 0.616387070000000, 0.201216920000000, 0.736100410000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 6 coordinates: [ 0.949720403333333, 0.201216920000000, 0.736100410000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 7 coordinates: [ 0.116387070000000, 0.298783080000000, 0.263899590000000 ] mass: 35.453000 reduced_to: 7 - symbol: Cl # 8 coordinates: [ 0.449720403333333, 0.298783080000000, 0.263899590000000 ] mass: 35.453000 reduced_to: 7 - symbol: Cl # 9 coordinates: [ 0.783053736666667, 0.298783080000000, 0.263899590000000 ] mass: 35.453000 reduced_to: 7 - symbol: Cl # 10 coordinates: [ 0.116387070000000, 0.298783080000000, 0.763899590000000 ] mass: 35.453000 reduced_to: 7 - symbol: Cl # 11 coordinates: [ 0.449720403333333, 0.298783080000000, 0.763899590000000 ] mass: 35.453000 reduced_to: 7 - symbol: Cl # 12 coordinates: [ 0.783053736666667, 0.298783080000000, 0.763899590000000 ] mass: 35.453000 reduced_to: 7 - symbol: Cl # 13 coordinates: [ 0.216946263333333, 0.298783080000000, 0.486100410000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 14 coordinates: [ 0.550279596666667, 0.298783080000000, 0.486100410000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 15 coordinates: [ 0.883612930000000, 0.298783080000000, 0.486100410000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 16 coordinates: [ 0.216946263333333, 0.298783080000000, 0.986100410000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 17 coordinates: [ 0.550279596666667, 0.298783080000000, 0.986100410000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 18 coordinates: [ 0.883612930000000, 0.298783080000000, 0.986100410000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 19 coordinates: [ 0.050279596666667, 0.201216920000000, 0.013899590000000 ] mass: 35.453000 reduced_to: 19 - symbol: Cl # 20 coordinates: [ 0.383612930000000, 0.201216920000000, 0.013899590000000 ] mass: 35.453000 reduced_to: 19 - symbol: Cl # 21 coordinates: [ 0.716946263333333, 0.201216920000000, 0.013899590000000 ] mass: 35.453000 reduced_to: 19 - symbol: Cl # 22 coordinates: [ 0.050279596666667, 0.201216920000000, 0.513899590000000 ] mass: 35.453000 reduced_to: 19 - symbol: Cl # 23 coordinates: [ 0.383612930000000, 0.201216920000000, 0.513899590000000 ] mass: 35.453000 reduced_to: 19 - symbol: Cl # 24 coordinates: [ 0.716946263333333, 0.201216920000000, 0.513899590000000 ] mass: 35.453000 reduced_to: 19 - symbol: Cl # 25 coordinates: [ 0.050279596666667, 0.798783080000000, 0.263899590000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 26 coordinates: [ 0.383612930000000, 0.798783080000000, 0.263899590000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 27 coordinates: [ 0.716946263333333, 0.798783080000000, 0.263899590000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 28 coordinates: [ 0.050279596666667, 0.798783080000000, 0.763899590000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 29 coordinates: [ 0.383612930000000, 0.798783080000000, 0.763899590000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 30 coordinates: [ 0.716946263333333, 0.798783080000000, 0.763899590000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 31 coordinates: [ 0.216946263333333, 0.701216920000000, 0.236100410000000 ] mass: 35.453000 reduced_to: 31 - symbol: Cl # 32 coordinates: [ 0.550279596666667, 0.701216920000000, 0.236100410000000 ] mass: 35.453000 reduced_to: 31 - symbol: Cl # 33 coordinates: [ 0.883612930000000, 0.701216920000000, 0.236100410000000 ] mass: 35.453000 reduced_to: 31 - symbol: Cl # 34 coordinates: [ 0.216946263333333, 0.701216920000000, 0.736100410000000 ] mass: 35.453000 reduced_to: 31 - symbol: Cl # 35 coordinates: [ 0.550279596666667, 0.701216920000000, 0.736100410000000 ] mass: 35.453000 reduced_to: 31 - symbol: Cl # 36 coordinates: [ 0.883612930000000, 0.701216920000000, 0.736100410000000 ] mass: 35.453000 reduced_to: 31 - symbol: Cl # 37 coordinates: [ 0.116387070000000, 0.701216920000000, 0.013899590000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 38 coordinates: [ 0.449720403333333, 0.701216920000000, 0.013899590000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 39 coordinates: [ 0.783053736666667, 0.701216920000000, 0.013899590000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 40 coordinates: [ 0.116387070000000, 0.701216920000000, 0.513899590000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 41 coordinates: [ 0.449720403333333, 0.701216920000000, 0.513899590000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 42 coordinates: [ 0.783053736666667, 0.701216920000000, 0.513899590000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 43 coordinates: [ 0.283053736666667, 0.798783080000000, 0.486100410000000 ] mass: 35.453000 reduced_to: 43 - symbol: Cl # 44 coordinates: [ 0.616387070000000, 0.798783080000000, 0.486100410000000 ] mass: 35.453000 reduced_to: 43 - symbol: Cl # 45 coordinates: [ 0.949720403333333, 0.798783080000000, 0.486100410000000 ] mass: 35.453000 reduced_to: 43 - symbol: Cl # 46 coordinates: [ 0.283053736666667, 0.798783080000000, 0.986100410000000 ] mass: 35.453000 reduced_to: 43 - symbol: Cl # 47 coordinates: [ 0.616387070000000, 0.798783080000000, 0.986100410000000 ] mass: 35.453000 reduced_to: 43 - symbol: Cl # 48 coordinates: [ 0.949720403333333, 0.798783080000000, 0.986100410000000 ] mass: 35.453000 reduced_to: 43 - symbol: Cl # 49 coordinates: [ 0.250995290000000, 0.463725310000000, 0.295141970000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 50 coordinates: [ 0.584328623333333, 0.463725310000000, 0.295141970000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 51 coordinates: [ 0.917661956666667, 0.463725310000000, 0.295141970000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 52 coordinates: [ 0.250995290000000, 0.463725310000000, 0.795141970000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 53 coordinates: [ 0.584328623333333, 0.463725310000000, 0.795141970000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 54 coordinates: [ 0.917661956666667, 0.463725310000000, 0.795141970000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 55 coordinates: [ 0.084328623333333, 0.036274690000000, 0.204858030000000 ] mass: 35.453000 reduced_to: 55 - symbol: Cl # 56 coordinates: [ 0.417661956666667, 0.036274690000000, 0.204858030000000 ] mass: 35.453000 reduced_to: 55 - symbol: Cl # 57 coordinates: [ 0.750995290000000, 0.036274690000000, 0.204858030000000 ] mass: 35.453000 reduced_to: 55 - symbol: Cl # 58 coordinates: [ 0.084328623333333, 0.036274690000000, 0.704858030000000 ] mass: 35.453000 reduced_to: 55 - symbol: Cl # 59 coordinates: [ 0.417661956666667, 0.036274690000000, 0.704858030000000 ] mass: 35.453000 reduced_to: 55 - symbol: Cl # 60 coordinates: [ 0.750995290000000, 0.036274690000000, 0.704858030000000 ] mass: 35.453000 reduced_to: 55 - symbol: Cl # 61 coordinates: [ 0.249004710000000, 0.036274690000000, 0.045141970000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 62 coordinates: [ 0.582338043333333, 0.036274690000000, 0.045141970000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 63 coordinates: [ 0.915671376666667, 0.036274690000000, 0.045141970000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 64 coordinates: [ 0.249004710000000, 0.036274690000000, 0.545141970000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 65 coordinates: [ 0.582338043333333, 0.036274690000000, 0.545141970000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 66 coordinates: [ 0.915671376666667, 0.036274690000000, 0.545141970000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 67 coordinates: [ 0.082338043333333, 0.463725310000000, 0.454858030000000 ] mass: 35.453000 reduced_to: 67 - symbol: Cl # 68 coordinates: [ 0.415671376666667, 0.463725310000000, 0.454858030000000 ] mass: 35.453000 reduced_to: 67 - symbol: Cl # 69 coordinates: [ 0.749004710000000, 0.463725310000000, 0.454858030000000 ] mass: 35.453000 reduced_to: 67 - symbol: Cl # 70 coordinates: [ 0.082338043333333, 0.463725310000000, 0.954858030000000 ] mass: 35.453000 reduced_to: 67 - symbol: Cl # 71 coordinates: [ 0.415671376666667, 0.463725310000000, 0.954858030000000 ] mass: 35.453000 reduced_to: 67 - symbol: Cl # 72 coordinates: [ 0.749004710000000, 0.463725310000000, 0.954858030000000 ] mass: 35.453000 reduced_to: 67 - symbol: Cl # 73 coordinates: [ 0.082338043333333, 0.536274690000000, 0.204858030000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 74 coordinates: [ 0.415671376666667, 0.536274690000000, 0.204858030000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 75 coordinates: [ 0.749004710000000, 0.536274690000000, 0.204858030000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 76 coordinates: [ 0.082338043333333, 0.536274690000000, 0.704858030000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 77 coordinates: [ 0.415671376666667, 0.536274690000000, 0.704858030000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 78 coordinates: [ 0.749004710000000, 0.536274690000000, 0.704858030000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 79 coordinates: [ 0.249004710000000, 0.963725310000000, 0.295141970000000 ] mass: 35.453000 reduced_to: 79 - symbol: Cl # 80 coordinates: [ 0.582338043333333, 0.963725310000000, 0.295141970000000 ] mass: 35.453000 reduced_to: 79 - symbol: Cl # 81 coordinates: [ 0.915671376666667, 0.963725310000000, 0.295141970000000 ] mass: 35.453000 reduced_to: 79 - symbol: Cl # 82 coordinates: [ 0.249004710000000, 0.963725310000000, 0.795141970000000 ] mass: 35.453000 reduced_to: 79 - symbol: Cl # 83 coordinates: [ 0.582338043333333, 0.963725310000000, 0.795141970000000 ] mass: 35.453000 reduced_to: 79 - symbol: Cl # 84 coordinates: [ 0.915671376666667, 0.963725310000000, 0.795141970000000 ] mass: 35.453000 reduced_to: 79 - symbol: Cl # 85 coordinates: [ 0.084328623333333, 0.963725310000000, 0.454858030000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 86 coordinates: [ 0.417661956666667, 0.963725310000000, 0.454858030000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 87 coordinates: [ 0.750995290000000, 0.963725310000000, 0.454858030000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 88 coordinates: [ 0.084328623333333, 0.963725310000000, 0.954858030000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 89 coordinates: [ 0.417661956666667, 0.963725310000000, 0.954858030000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 90 coordinates: [ 0.750995290000000, 0.963725310000000, 0.954858030000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 91 coordinates: [ 0.250995290000000, 0.536274690000000, 0.045141970000000 ] mass: 35.453000 reduced_to: 91 - symbol: Cl # 92 coordinates: [ 0.584328623333333, 0.536274690000000, 0.045141970000000 ] mass: 35.453000 reduced_to: 91 - symbol: Cl # 93 coordinates: [ 0.917661956666667, 0.536274690000000, 0.045141970000000 ] mass: 35.453000 reduced_to: 91 - symbol: Cl # 94 coordinates: [ 0.250995290000000, 0.536274690000000, 0.545141970000000 ] mass: 35.453000 reduced_to: 91 - symbol: Cl # 95 coordinates: [ 0.584328623333333, 0.536274690000000, 0.545141970000000 ] mass: 35.453000 reduced_to: 91 - symbol: Cl # 96 coordinates: [ 0.917661956666667, 0.536274690000000, 0.545141970000000 ] mass: 35.453000 reduced_to: 91 - symbol: Zn # 97 coordinates: [ 0.000000000000000, 0.890153890000000, 0.375000000000000 ] mass: 65.380000 reduced_to: 97 - symbol: Zn # 98 coordinates: [ 0.333333333333333, 0.890153890000000, 0.375000000000000 ] mass: 65.380000 reduced_to: 97 - symbol: Zn # 99 coordinates: [ 0.666666666666667, 0.890153890000000, 0.375000000000000 ] mass: 65.380000 reduced_to: 97 - symbol: Zn # 100 coordinates: [ 0.000000000000000, 0.890153890000000, 0.875000000000000 ] mass: 65.380000 reduced_to: 97 - symbol: Zn # 101 coordinates: [ 0.333333333333333, 0.890153890000000, 0.875000000000000 ] mass: 65.380000 reduced_to: 97 - symbol: Zn # 102 coordinates: [ 0.666666666666667, 0.890153890000000, 0.875000000000000 ] mass: 65.380000 reduced_to: 97 - symbol: Zn # 103 coordinates: [ 0.166666666666667, 0.609846110000000, 0.125000000000000 ] mass: 65.380000 reduced_to: 103 - symbol: Zn # 104 coordinates: [ 0.500000000000000, 0.609846110000000, 0.125000000000000 ] mass: 65.380000 reduced_to: 103 - symbol: Zn # 105 coordinates: [ 0.833333333333333, 0.609846110000000, 0.125000000000000 ] mass: 65.380000 reduced_to: 103 - symbol: Zn # 106 coordinates: [ 0.166666666666667, 0.609846110000000, 0.625000000000000 ] mass: 65.380000 reduced_to: 103 - symbol: Zn # 107 coordinates: [ 0.500000000000000, 0.609846110000000, 0.625000000000000 ] mass: 65.380000 reduced_to: 103 - symbol: Zn # 108 coordinates: [ 0.833333333333333, 0.609846110000000, 0.625000000000000 ] mass: 65.380000 reduced_to: 103 - symbol: Zn # 109 coordinates: [ 0.000000000000000, 0.109846110000000, 0.125000000000000 ] mass: 65.380000 reduced_to: 109 - symbol: Zn # 110 coordinates: [ 0.333333333333333, 0.109846110000000, 0.125000000000000 ] mass: 65.380000 reduced_to: 109 - symbol: Zn # 111 coordinates: [ 0.666666666666667, 0.109846110000000, 0.125000000000000 ] mass: 65.380000 reduced_to: 109 - symbol: Zn # 112 coordinates: [ 0.000000000000000, 0.109846110000000, 0.625000000000000 ] mass: 65.380000 reduced_to: 109 - symbol: Zn # 113 coordinates: [ 0.333333333333333, 0.109846110000000, 0.625000000000000 ] mass: 65.380000 reduced_to: 109 - symbol: Zn # 114 coordinates: [ 0.666666666666667, 0.109846110000000, 0.625000000000000 ] mass: 65.380000 reduced_to: 109 - symbol: Zn # 115 coordinates: [ 0.166666666666667, 0.390153890000000, 0.375000000000000 ] mass: 65.380000 reduced_to: 115 - symbol: Zn # 116 coordinates: [ 0.500000000000000, 0.390153890000000, 0.375000000000000 ] mass: 65.380000 reduced_to: 115 - symbol: Zn # 117 coordinates: [ 0.833333333333333, 0.390153890000000, 0.375000000000000 ] mass: 65.380000 reduced_to: 115 - symbol: Zn # 118 coordinates: [ 0.166666666666667, 0.390153890000000, 0.875000000000000 ] mass: 65.380000 reduced_to: 115 - symbol: Zn # 119 coordinates: [ 0.500000000000000, 0.390153890000000, 0.875000000000000 ] mass: 65.380000 reduced_to: 115 - symbol: Zn # 120 coordinates: [ 0.833333333333333, 0.390153890000000, 0.875000000000000 ] mass: 65.380000 reduced_to: 115 - symbol: Ba # 121 coordinates: [ 0.166666666666667, 0.128662280000000, 0.375000000000000 ] mass: 137.327000 reduced_to: 121 - symbol: Ba # 122 coordinates: [ 0.500000000000000, 0.128662280000000, 0.375000000000000 ] mass: 137.327000 reduced_to: 121 - symbol: Ba # 123 coordinates: [ 0.833333333333333, 0.128662280000000, 0.375000000000000 ] mass: 137.327000 reduced_to: 121 - symbol: Ba # 124 coordinates: [ 0.166666666666667, 0.128662280000000, 0.875000000000000 ] mass: 137.327000 reduced_to: 121 - symbol: Ba # 125 coordinates: [ 0.500000000000000, 0.128662280000000, 0.875000000000000 ] mass: 137.327000 reduced_to: 121 - symbol: Ba # 126 coordinates: [ 0.833333333333333, 0.128662280000000, 0.875000000000000 ] mass: 137.327000 reduced_to: 121 - symbol: Ba # 127 coordinates: [ 0.000000000000000, 0.371337720000000, 0.125000000000000 ] mass: 137.327000 reduced_to: 127 - symbol: Ba # 128 coordinates: [ 0.333333333333333, 0.371337720000000, 0.125000000000000 ] mass: 137.327000 reduced_to: 127 - symbol: Ba # 129 coordinates: [ 0.666666666666667, 0.371337720000000, 0.125000000000000 ] mass: 137.327000 reduced_to: 127 - symbol: Ba # 130 coordinates: [ 0.000000000000000, 0.371337720000000, 0.625000000000000 ] mass: 137.327000 reduced_to: 127 - symbol: Ba # 131 coordinates: [ 0.333333333333333, 0.371337720000000, 0.625000000000000 ] mass: 137.327000 reduced_to: 127 - symbol: Ba # 132 coordinates: [ 0.666666666666667, 0.371337720000000, 0.625000000000000 ] mass: 137.327000 reduced_to: 127 - symbol: Ba # 133 coordinates: [ 0.166666666666667, 0.871337720000000, 0.125000000000000 ] mass: 137.327000 reduced_to: 133 - symbol: Ba # 134 coordinates: [ 0.500000000000000, 0.871337720000000, 0.125000000000000 ] mass: 137.327000 reduced_to: 133 - symbol: Ba # 135 coordinates: [ 0.833333333333333, 0.871337720000000, 0.125000000000000 ] mass: 137.327000 reduced_to: 133 - symbol: Ba # 136 coordinates: [ 0.166666666666667, 0.871337720000000, 0.625000000000000 ] mass: 137.327000 reduced_to: 133 - symbol: Ba # 137 coordinates: [ 0.500000000000000, 0.871337720000000, 0.625000000000000 ] mass: 137.327000 reduced_to: 133 - symbol: Ba # 138 coordinates: [ 0.833333333333333, 0.871337720000000, 0.625000000000000 ] mass: 137.327000 reduced_to: 133 - symbol: Ba # 139 coordinates: [ 0.000000000000000, 0.628662280000000, 0.375000000000000 ] mass: 137.327000 reduced_to: 139 - symbol: Ba # 140 coordinates: [ 0.333333333333333, 0.628662280000000, 0.375000000000000 ] mass: 137.327000 reduced_to: 139 - symbol: Ba # 141 coordinates: [ 0.666666666666667, 0.628662280000000, 0.375000000000000 ] mass: 137.327000 reduced_to: 139 - symbol: Ba # 142 coordinates: [ 0.000000000000000, 0.628662280000000, 0.875000000000000 ] mass: 137.327000 reduced_to: 139 - symbol: Ba # 143 coordinates: [ 0.333333333333333, 0.628662280000000, 0.875000000000000 ] mass: 137.327000 reduced_to: 139 - symbol: Ba # 144 coordinates: [ 0.666666666666667, 0.628662280000000, 0.875000000000000 ] mass: 137.327000 reduced_to: 139born_effective_charge:- # 1 (Cl) - [ -1.050906610000000, -0.040646150000000, 0.519688770000000 ] - [ -0.016808630000000, -1.275230640000000, -0.009014160000000 ] - [ 0.478360790000000, 0.012267320000000, -1.189734470000000 ]- # 2 (Cl) - [ -1.050906610000000, 0.040646150000000, -0.519688770000000 ] - [ 0.016808630000000, -1.275230640000000, -0.009014160000000 ] - [ -0.478360790000000, 0.012267320000000, -1.189734470000000 ]- # 3 (Cl) - [ -1.050906610000000, -0.040646150000000, -0.519688770000000 ] - [ -0.016808630000000, -1.275230640000000, 0.009014160000000 ] - [ -0.478360790000000, -0.012267320000000, -1.189734470000000 ]- # 4 (Cl) - [ -1.050906610000000, 0.040646150000000, 0.519688770000000 ] - [ 0.016808630000000, -1.275230640000000, 0.009014160000000 ] - [ 0.478360790000000, -0.012267320000000, -1.189734470000000 ]- # 5 (Cl) - [ -1.050906610000000, -0.040646150000000, 0.519688770000000 ] - [ -0.016808630000000, -1.275230640000000, -0.009014160000000 ] - [ 0.478360790000000, 0.012267320000000, -1.189734470000000 ]- # 6 (Cl) - [ -1.050906610000000, 0.040646150000000, -0.519688770000000 ] - [ 0.016808630000000, -1.275230640000000, -0.009014160000000 ] - [ -0.478360790000000, 0.012267320000000, -1.189734470000000 ]- # 7 (Cl) - [ -1.050906610000000, -0.040646150000000, -0.519688770000000 ] - [ -0.016808630000000, -1.275230640000000, 0.009014160000000 ] - [ -0.478360790000000, -0.012267320000000, -1.189734470000000 ]- # 8 (Cl) - [ -1.050906610000000, 0.040646150000000, 0.519688770000000 ] - [ 0.016808630000000, -1.275230640000000, 0.009014160000000 ] - [ 0.478360790000000, -0.012267320000000, -1.189734470000000 ]- # 9 (Cl) - [ -1.257145720000000, -0.325240960000000, 0.360549950000000 ] - [ -0.374948080000000, -1.166874120000000, -0.024523100000000 ] - [ 0.366262110000000, -0.069294940000000, -1.099999830000000 ]- # 10 (Cl) - [ -1.257145720000000, 0.325240960000000, -0.360549950000000 ] - [ 0.374948080000000, -1.166874120000000, -0.024523100000000 ] - [ -0.366262110000000, -0.069294940000000, -1.099999830000000 ]- # 11 (Cl) - [ -1.257145720000000, -0.325240960000000, -0.360549950000000 ] - [ -0.374948080000000, -1.166874120000000, 0.024523100000000 ] - [ -0.366262110000000, 0.069294940000000, -1.099999830000000 ]- # 12 (Cl) - [ -1.257145720000000, 0.325240960000000, 0.360549950000000 ] - [ 0.374948080000000, -1.166874120000000, 0.024523100000000 ] - [ 0.366262110000000, 0.069294940000000, -1.099999830000000 ]- # 13 (Cl) - [ -1.257145720000000, -0.325240960000000, 0.360549950000000 ] - [ -0.374948080000000, -1.166874120000000, -0.024523100000000 ] - [ 0.366262110000000, -0.069294940000000, -1.099999830000000 ]- # 14 (Cl) - [ -1.257145720000000, 0.325240960000000, -0.360549950000000 ] - [ 0.374948080000000, -1.166874120000000, -0.024523100000000 ] - [ -0.366262110000000, -0.069294940000000, -1.099999830000000 ]- # 15 (Cl) - [ -1.257145720000000, -0.325240960000000, -0.360549950000000 ] - [ -0.374948080000000, -1.166874120000000, 0.024523100000000 ] - [ -0.366262110000000, 0.069294940000000, -1.099999830000000 ]- # 16 (Cl) - [ -1.257145720000000, 0.325240960000000, 0.360549950000000 ] - [ 0.374948080000000, -1.166874120000000, 0.024523100000000 ] - [ 0.366262110000000, 0.069294940000000, -1.099999830000000 ]- # 17 (Zn) - [ 2.047174300000000, 0.000000000000000, 0.104316850000000 ] - [ 0.000000000000000, 1.962547820000000, 0.000000000000000 ] - [ 0.133506680000000, 0.000000000000000, 1.961025520000000 ]- # 18 (Zn) - [ 2.047174300000000, 0.000000000000000, -0.104316850000000 ] - [ 0.000000000000000, 1.962547820000000, 0.000000000000000 ] - [ -0.133506680000000, 0.000000000000000, 1.961025520000000 ]- # 19 (Zn) - [ 2.047174300000000, 0.000000000000000, 0.104316850000000 ] - [ 0.000000000000000, 1.962547820000000, 0.000000000000000 ] - [ 0.133506680000000, 0.000000000000000, 1.961025520000000 ]- # 20 (Zn) - [ 2.047174300000000, 0.000000000000000, -0.104316850000000 ] - [ 0.000000000000000, 1.962547820000000, 0.000000000000000 ] - [ -0.133506680000000, 0.000000000000000, 1.961025520000000 ]- # 21 (Ba) - [ 2.568930370000000, 0.000000000000000, -0.144290590000000 ] - [ 0.000000000000000, 2.921661710000000, 0.000000000000000 ] - [ -0.174004180000000, 0.000000000000000, 2.618443080000000 ]- # 22 (Ba) - [ 2.568930370000000, 0.000000000000000, 0.144290590000000 ] - [ 0.000000000000000, 2.921661710000000, 0.000000000000000 ] - [ 0.174004180000000, 0.000000000000000, 2.618443080000000 ]- # 23 (Ba) - [ 2.568930370000000, 0.000000000000000, -0.144290590000000 ] - [ 0.000000000000000, 2.921661710000000, 0.000000000000000 ] - [ -0.174004180000000, 0.000000000000000, 2.618443080000000 ]- # 24 (Ba) - [ 2.568930370000000, 0.000000000000000, 0.144290590000000 ] - [ 0.000000000000000, 2.921661710000000, 0.000000000000000 ] - [ 0.174004180000000, 0.000000000000000, 2.618443080000000 ]dielectric_constant: - [ 3.122288400000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.172327560000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.085979140000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0307222700000000, 0.0088659400000000, 0.0265587100000000 ] - [ 0.0003305000000000, -0.0003525200000000, -0.0005663300000000 ] - [ 0.0003303400000000, -0.0002887100000000, -0.0004540000000000 ] - [ -0.0001522900000000, -0.0003672300000000, -0.0005518100000000 ] - [ 0.0002279500000000, -0.0003079800000000, -0.0005702700000000 ] - [ 0.0002278300000000, -0.0003287900000000, -0.0006336600000000 ] - [ 0.0032313500000000, -0.0021476000000000, -0.0000615400000000 ] - [ 0.0033010500000000, 0.0025647100000000, 0.0018185800000000 ] - [ 0.0002647200000000, 0.0003154300000000, 0.0005541000000000 ] - [ -0.0000185200000000, 0.0003015500000000, 0.0003507400000000 ] - [ -0.0000196000000000, 0.0005069700000000, 0.0001429900000000 ] - [ 0.0001941300000000, 0.0003173500000000, 0.0005060800000000 ] - [ -0.0003033800000000, -0.0004733600000000, -0.0013326600000000 ] - [ 0.0001552800000000, 0.0004003000000000, -0.0000753100000000 ] - [ 0.0001507600000000, 0.0002906900000000, -0.0003587100000000 ] - [ -0.0003029200000000, 0.0000364100000000, -0.0002142800000000 ] - [ 0.0001544300000000, 0.0005185000000000, -0.0004976300000000 ] - [ 0.0001511000000000, 0.0003344200000000, -0.0003117100000000 ] - [ 0.0000018800000000, -0.0003377800000000, 0.0006512900000000 ] - [ 0.0027832900000000, -0.0001119400000000, -0.0052363500000000 ] - [ 0.0001668800000000, -0.0003286700000000, 0.0003229100000000 ] - [ 0.0007350700000000, -0.0006644100000000, -0.0003429500000000 ] - [ -0.0004210700000000, -0.0003121100000000, 0.0007445900000000 ] - [ 0.0001189600000000, -0.0003481100000000, 0.0003617500000000 ] - [ -0.0000230200000000, 0.0004825200000000, 0.0005041000000000 ] - [ -0.0003988500000000, 0.0002282200000000, 0.0006983800000000 ] - [ 0.0001071700000000, 0.0002947300000000, 0.0003814300000000 ] - [ -0.0000154000000000, 0.0003734300000000, 0.0004068000000000 ] - [ -0.0001414900000000, 0.0002762200000000, 0.0003972400000000 ] - [ 0.0000744700000000, 0.0003217400000000, 0.0003553600000000 ] - [ -0.0001694700000000, -0.0003044500000000, -0.0004293100000000 ] - [ 0.0000124200000000, -0.0003853700000000, -0.0003677600000000 ] - [ 0.0000856700000000, -0.0003340200000000, -0.0003626400000000 ] - [ -0.0001764400000000, -0.0003095800000000, -0.0005622700000000 ] - [ -0.0000484700000000, -0.0003365200000000, -0.0004451200000000 ] - [ 0.0000365300000000, -0.0003351500000000, -0.0004200300000000 ] - [ -0.0000313200000000, -0.0002908600000000, 0.0004678100000000 ] - [ -0.0000323200000000, -0.0003938000000000, 0.0003536100000000 ] - [ 0.0001691600000000, -0.0003304900000000, 0.0005004300000000 ] - [ -0.0000159600000000, -0.0003185500000000, 0.0003774600000000 ] - [ -0.0000161400000000, -0.0003290800000000, 0.0004089100000000 ] - [ 0.0001792300000000, -0.0003229200000000, 0.0005004500000000 ] - [ -0.0001487400000000, 0.0004428900000000, -0.0004058300000000 ] - [ 0.0001045400000000, 0.0002848800000000, -0.0004061800000000 ] - [ 0.0002249300000000, 0.0004473100000000, -0.0005349300000000 ] - [ -0.0001492500000000, 0.0003283500000000, -0.0003580500000000 ] - [ 0.0002253600000000, 0.0002778900000000, -0.0005873000000000 ] - [ 0.0001047100000000, 0.0003569600000000, -0.0004619200000000 ] - [ -0.0010202200000000, -0.0013391900000000, -0.0000337700000000 ] - [ 0.0000195400000000, -0.0004796300000000, -0.0003355200000000 ] - [ -0.0002059600000000, -0.0008969300000000, -0.0003994000000000 ] - [ -0.0006000300000000, -0.0009844300000000, -0.0003108500000000 ] - [ -0.0002696200000000, -0.0007765600000000, -0.0004268800000000 ] - [ -0.0002839100000000, -0.0008823000000000, -0.0003981900000000 ] - [ 0.0001045200000000, 0.0012801500000000, 0.0008789800000000 ] - [ 0.0041762900000000, -0.0043909900000000, 0.0001519800000000 ] - [ -0.0001316500000000, 0.0007962600000000, 0.0004215500000000 ] - [ -0.0004630900000000, 0.0009408600000000, 0.0001789200000000 ] - [ -0.0006479000000000, 0.0008522500000000, 0.0001401600000000 ] - [ -0.0002342900000000, 0.0008227700000000, 0.0003770400000000 ] - [ -0.0000951700000000, 0.0012300400000000, 0.0001715800000000 ] - [ 0.0006937300000000, 0.0008817000000000, -0.0003432500000000 ] - [ 0.0006723800000000, 0.0009714700000000, -0.0001886200000000 ] - [ -0.0002233600000000, 0.0010563200000000, -0.0009515600000000 ] - [ 0.0005330600000000, 0.0008153700000000, -0.0002079300000000 ] - [ 0.0006461000000000, 0.0009878300000000, -0.0003310700000000 ] - [ 0.0005926100000000, -0.0012091700000000, 0.0001389600000000 ] - [ 0.0001014400000000, -0.0006616000000000, 0.0005918000000000 ] - [ 0.0005938200000000, -0.0009240400000000, 0.0002946800000000 ] - [ 0.0003347000000000, -0.0009355100000000, 0.0004067400000000 ] - [ 0.0005151000000000, -0.0006558000000000, 0.0000768800000000 ] - [ 0.0005755300000000, -0.0008992300000000, 0.0002702400000000 ] - [ 0.0003027600000000, 0.0006763400000000, 0.0004251100000000 ] - [ 0.0003931900000000, 0.0010966800000000, 0.0004684700000000 ] - [ 0.0005885800000000, 0.0009303000000000, 0.0002952300000000 ] - [ 0.0003694500000000, 0.0008072900000000, 0.0002791400000000 ] - [ 0.0003143800000000, 0.0008583900000000, 0.0003219800000000 ] - [ 0.0005444500000000, 0.0009112000000000, 0.0002886900000000 ] - [ -0.0004196800000000, 0.0001316400000000, -0.0003688500000000 ] - [ 0.0007928200000000, -0.0010679500000000, -0.0001277200000000 ] - [ 0.0006417100000000, -0.0008483000000000, -0.0002666500000000 ] - [ 0.0001631900000000, -0.0008194300000000, -0.0004940900000000 ] - [ 0.0005294100000000, -0.0010145100000000, -0.0003884800000000 ] - [ 0.0004987100000000, -0.0008634800000000, -0.0003183700000000 ] - [ 0.0001042500000000, 0.0000626400000000, 0.0001490900000000 ] - [ -0.0006708700000000, -0.0010641700000000, 0.0004904200000000 ] - [ -0.0001912200000000, -0.0008208000000000, 0.0004167200000000 ] - [ -0.0004148500000000, -0.0008251200000000, 0.0003966300000000 ] - [ -0.0006717700000000, -0.0011395600000000, 0.0000772600000000 ] - [ -0.0002230000000000, -0.0008348700000000, 0.0003701100000000 ] - [ -0.0008539400000000, 0.0011763600000000, -0.0002876200000000 ] - [ -0.0003192900000000, 0.0009064700000000, -0.0003872500000000 ] - [ -0.0002572300000000, 0.0007629700000000, -0.0003352800000000 ] - [ -0.0005589600000000, 0.0008209400000000, -0.0003304500000000 ] - [ -0.0003845600000000, 0.0009039100000000, -0.0003230500000000 ] - [ -0.0002460300000000, 0.0008019000000000, -0.0003988300000000 ] - [ -0.0004695300000000, -0.0007401100000000, -0.0001832000000000 ] - [ 0.0010021400000000, -0.0005277400000000, -0.0000033600000000 ] - [ -0.0003853500000000, -0.0002785900000000, -0.0001867500000000 ] - [ -0.0001069400000000, -0.0004962100000000, -0.0000065000000000 ] - [ 0.0005223700000000, -0.0002864600000000, 0.0002116000000000 ] - [ -0.0002575400000000, -0.0004229800000000, 0.0000455800000000 ] - [ 0.0003577900000000, 0.0004431100000000, -0.0002579800000000 ] - [ -0.0000603400000000, 0.0003772900000000, 0.0000526400000000 ] - [ -0.0002652000000000, 0.0004322000000000, 0.0000045300000000 ] - [ 0.0001481900000000, 0.0004788600000000, 0.0001148600000000 ] - [ 0.0000482000000000, 0.0004005700000000, -0.0000050200000000 ] - [ -0.0002360000000000, 0.0004601200000000, 0.0000489700000000 ] - [ -0.0005862300000000, 0.0005164700000000, -0.0003813500000000 ] - [ 0.0102234200000000, -0.0109395000000000, -0.0142386200000000 ] - [ -0.0004791500000000, 0.0004669100000000, 0.0000208300000000 ] - [ -0.0003532500000000, 0.0001070300000000, 0.0004284400000000 ] - [ 0.0006837400000000, 0.0006939400000000, 0.0002696800000000 ] - [ -0.0002700500000000, 0.0004760000000000, 0.0000182600000000 ] - [ 0.0003816200000000, 0.0008990800000000, 0.0005327900000000 ] - [ -0.0002615900000000, -0.0013284900000000, -0.0010901400000000 ] - [ -0.0003475700000000, -0.0004062700000000, -0.0000239700000000 ] - [ 0.0001496300000000, -0.0002581600000000, -0.0000028600000000 ] - [ -0.0001457800000000, -0.0006581400000000, 0.0002565800000000 ] - [ -0.0002651700000000, -0.0003815100000000, -0.0000220400000000 ] - [ 0.0056353100000000, 0.0028541700000000, -0.0041280200000000 ] - [ -0.0007873900000000, 0.0007998800000000, -0.0012264600000000 ] - [ -0.0005544700000000, 0.0005962500000000, 0.0000275400000000 ] - [ 0.0004794400000000, 0.0005288300000000, -0.0000800900000000 ] - [ -0.0007734000000000, 0.0011169600000000, 0.0008518400000000 ] - [ -0.0004141400000000, 0.0006154600000000, 0.0000199800000000 ] - [ -0.0006744000000000, -0.0001932900000000, -0.0005839000000000 ] - [ 0.0028952000000000, 0.0013624400000000, -0.0023696100000000 ] - [ -0.0005332700000000, -0.0007589900000000, 0.0000314200000000 ] - [ -0.0002951800000000, -0.0003441500000000, 0.0002951500000000 ] - [ 0.0007981300000000, -0.0005445100000000, 0.0003457700000000 ] - [ -0.0003495100000000, -0.0007177800000000, -0.0000353400000000 ] - [ 0.0003557100000000, -0.0010000400000000, -0.0004119300000000 ] - [ -0.0004198300000000, 0.0003198000000000, 0.0003596800000000 ] - [ -0.0003727400000000, -0.0006915700000000, -0.0000282200000000 ] - [ 0.0002401700000000, -0.0009118100000000, 0.0003130600000000 ] - [ 0.0000587500000000, -0.0005460500000000, -0.0000073600000000 ] - [ -0.0003362700000000, -0.0006696100000000, 0.0000724700000000 ] - [ -0.0001905600000000, 0.0007181500000000, -0.0000171000000000 ] - [ 0.0005137000000000, 0.0006716700000000, -0.0000867100000000 ] - [ -0.0002945900000000, 0.0005700500000000, -0.0001101900000000 ] - [ -0.0000787400000000, 0.0006649300000000, 0.0000036100000000 ] - [ 0.0003476300000000, 0.0005532600000000, 0.0001736100000000 ] - [ -0.0002348800000000, 0.0006226600000000, 0.0000480200000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0309829100000000, -0.0092325400000000, -0.0273049500000000 ] - [ -0.0002347900000000, -0.0003129000000000, -0.0003132500000000 ] - [ -0.0002348800000000, -0.0003768000000000, -0.0004263600000000 ] - [ 0.0002497000000000, -0.0002989900000000, -0.0003275400000000 ] - [ -0.0001323800000000, -0.0003572600000000, -0.0003087400000000 ] - [ -0.0001326500000000, -0.0003366000000000, -0.0002448000000000 ] - [ -0.0032070300000000, 0.0028599900000000, 0.0009523800000000 ] - [ -0.0031375200000000, -0.0018518300000000, -0.0009221600000000 ] - [ -0.0001683200000000, 0.0003508200000000, 0.0003260500000000 ] - [ 0.0001176200000000, 0.0003645900000000, 0.0005325700000000 ] - [ 0.0001165500000000, 0.0001586700000000, 0.0007375200000000 ] - [ -0.0000983200000000, 0.0003482100000000, 0.0003732700000000 ] - [ 0.0002097200000000, 0.0011464600000000, 0.0004611300000000 ] - [ -0.0002520200000000, 0.0002644800000000, -0.0008033700000000 ] - [ -0.0002491900000000, 0.0003757900000000, -0.0005221700000000 ] - [ 0.0002102300000000, 0.0006277300000000, -0.0006623500000000 ] - [ -0.0002528700000000, 0.0001465100000000, -0.0003822700000000 ] - [ -0.0002486300000000, 0.0003307900000000, -0.0005683500000000 ] - [ -0.0000971900000000, -0.0003277400000000, 0.0002261900000000 ] - [ -0.0028776700000000, -0.0005454400000000, 0.0060804600000000 ] - [ -0.0002639500000000, -0.0003369000000000, 0.0005568900000000 ] - [ -0.0008384300000000, 0.0000021600000000, 0.0012281500000000 ] - [ 0.0003253700000000, -0.0003534600000000, 0.0001342400000000 ] - [ -0.0002159700000000, -0.0003170700000000, 0.0005183400000000 ] - [ -0.0000720300000000, 0.0001812600000000, 0.0003735400000000 ] - [ 0.0003024500000000, 0.0004367000000000, 0.0001807700000000 ] - [ -0.0002046200000000, 0.0003716400000000, 0.0004992200000000 ] - [ -0.0000806400000000, 0.0002914900000000, 0.0004729700000000 ] - [ 0.0000447600000000, 0.0003895200000000, 0.0004830500000000 ] - [ -0.0001716800000000, 0.0003437900000000, 0.0005248200000000 ] - [ 0.0000730200000000, -0.0003605900000000, -0.0004509200000000 ] - [ -0.0001098600000000, -0.0002797300000000, -0.0005122000000000 ] - [ -0.0001819700000000, -0.0003304400000000, -0.0005163300000000 ] - [ 0.0000803100000000, -0.0003558800000000, -0.0003164300000000 ] - [ -0.0000488200000000, -0.0003285900000000, -0.0004346200000000 ] - [ -0.0001333300000000, -0.0003300700000000, -0.0004594300000000 ] - [ 0.0001286800000000, -0.0003740800000000, 0.0004120400000000 ] - [ 0.0001279300000000, -0.0002713000000000, 0.0005254400000000 ] - [ -0.0000736600000000, -0.0003340200000000, 0.0003779700000000 ] - [ 0.0001126200000000, -0.0003468900000000, 0.0005025800000000 ] - [ 0.0001123400000000, -0.0003363900000000, 0.0004710300000000 ] - [ -0.0000832300000000, -0.0003425900000000, 0.0003789900000000 ] - [ 0.0002456300000000, 0.0002220900000000, -0.0004743400000000 ] - [ -0.0000084400000000, 0.0003814900000000, -0.0004738400000000 ] - [ -0.0001301000000000, 0.0002163400000000, -0.0003438800000000 ] - [ 0.0002449800000000, 0.0003384400000000, -0.0005206400000000 ] - [ -0.0001297200000000, 0.0003879300000000, -0.0002925200000000 ] - [ -0.0000082300000000, 0.0003085100000000, -0.0004174300000000 ] - [ 0.0002166800000000, -0.0003994700000000, -0.0006426800000000 ] - [ -0.0008258800000000, -0.0012575600000000, -0.0003376900000000 ] - [ -0.0006047800000000, -0.0008433500000000, -0.0002728500000000 ] - [ -0.0002098200000000, -0.0007562700000000, -0.0003605500000000 ] - [ -0.0005400800000000, -0.0009637300000000, -0.0002455900000000 ] - [ -0.0005253600000000, -0.0008568800000000, -0.0002748500000000 ] - [ -0.0009163800000000, 0.0004558900000000, -0.0002112800000000 ] - [ -0.0049512200000000, 0.0060786300000000, 0.0005202300000000 ] - [ -0.0006784900000000, 0.0009439600000000, 0.0002506000000000 ] - [ -0.0003451200000000, 0.0007983900000000, 0.0004959700000000 ] - [ -0.0001614700000000, 0.0008886900000000, 0.0005326700000000 ] - [ -0.0005754900000000, 0.0009176200000000, 0.0002957200000000 ] - [ 0.0009313200000000, 0.0005393900000000, -0.0008160200000000 ] - [ 0.0001140900000000, 0.0008584600000000, -0.0003299900000000 ] - [ 0.0001354300000000, 0.0007681400000000, -0.0004850300000000 ] - [ 0.0010390000000000, 0.0006829700000000, 0.0002837900000000 ] - [ 0.0002754300000000, 0.0009247200000000, -0.0004651700000000 ] - [ 0.0001615900000000, 0.0007515300000000, -0.0003413500000000 ] - [ 0.0002149200000000, -0.0005280700000000, 0.0005355100000000 ] - [ 0.0007065800000000, -0.0010784700000000, 0.0000812200000000 ] - [ 0.0002150900000000, -0.0008165200000000, 0.0003781700000000 ] - [ 0.0004771300000000, -0.0008057100000000, 0.0002652300000000 ] - [ 0.0002905000000000, -0.0010861400000000, 0.0006007000000000 ] - [ 0.0002324000000000, -0.0008402700000000, 0.0004029800000000 ] - [ 0.0005073900000000, 0.0010651100000000, 0.0002472000000000 ] - [ 0.0004130300000000, 0.0006399200000000, 0.0002035100000000 ] - [ 0.0002186000000000, 0.0008086700000000, 0.0003784600000000 ] - [ 0.0004393300000000, 0.0009330100000000, 0.0003942500000000 ] - [ 0.0004941000000000, 0.0008817500000000, 0.0003517700000000 ] - [ 0.0002639600000000, 0.0008286200000000, 0.0003845500000000 ] - [ 0.0012343900000000, -0.0018693200000000, -0.0003073800000000 ] - [ 0.0000158300000000, -0.0006717100000000, -0.0005449800000000 ] - [ 0.0001654900000000, -0.0008914000000000, -0.0004071000000000 ] - [ 0.0006462400000000, -0.0009192100000000, -0.0001755600000000 ] - [ 0.0002785600000000, -0.0007245700000000, -0.0002840800000000 ] - [ 0.0003098600000000, -0.0008760600000000, -0.0003542500000000 ] - [ -0.0009181100000000, -0.0018119700000000, 0.0005253100000000 ] - [ -0.0001381100000000, -0.0006748500000000, 0.0001816200000000 ] - [ -0.0006193100000000, -0.0009196600000000, 0.0002553600000000 ] - [ -0.0003911500000000, -0.0009135300000000, 0.0002773500000000 ] - [ -0.0001381500000000, -0.0005990400000000, 0.0005962200000000 ] - [ -0.0005868400000000, -0.0009049000000000, 0.0003022700000000 ] - [ 0.0000460500000000, 0.0005631000000000, -0.0003859300000000 ] - [ -0.0004903000000000, 0.0008332100000000, -0.0002862000000000 ] - [ -0.0005512800000000, 0.0009768400000000, -0.0003388000000000 ] - [ -0.0002492200000000, 0.0009193600000000, -0.0003428600000000 ] - [ -0.0004250100000000, 0.0008362400000000, -0.0003494900000000 ] - [ -0.0005636300000000, 0.0009384300000000, -0.0002739400000000 ] - [ 0.0004727100000000, -0.0001309400000000, 0.0001857600000000 ] - [ -0.0010032900000000, -0.0003474700000000, 0.0000043300000000 ] - [ 0.0003861200000000, -0.0005961800000000, 0.0001870700000000 ] - [ 0.0001057300000000, -0.0003787700000000, 0.0000057600000000 ] - [ -0.0005220300000000, -0.0005898900000000, -0.0002144300000000 ] - [ 0.0002584800000000, -0.0004517500000000, -0.0000453800000000 ] - [ -0.0003608200000000, 0.0004309600000000, 0.0002592800000000 ] - [ 0.0000619600000000, 0.0004976800000000, -0.0000527100000000 ] - [ 0.0002655900000000, 0.0004422300000000, -0.0000043500000000 ] - [ -0.0001495100000000, 0.0003953100000000, -0.0001160000000000 ] - [ -0.0000477400000000, 0.0004739400000000, 0.0000045200000000 ] - [ 0.0002364500000000, 0.0004139700000000, -0.0000494300000000 ] - [ 0.0005885100000000, 0.0003570500000000, 0.0003847900000000 ] - [ -0.0102382200000000, 0.0115001100000000, 0.0138975600000000 ] - [ 0.0004805200000000, 0.0004080400000000, -0.0000203900000000 ] - [ 0.0003552800000000, 0.0007704600000000, -0.0004329000000000 ] - [ -0.0006880500000000, 0.0001776300000000, -0.0002710300000000 ] - [ 0.0002712200000000, 0.0003985700000000, -0.0000186000000000 ] - [ -0.0003864700000000, -0.0017820300000000, -0.0005329800000000 ] - [ 0.0002644900000000, 0.0004526800000000, 0.0010855900000000 ] - [ 0.0003489100000000, -0.0004680700000000, 0.0000242200000000 ] - [ -0.0001532600000000, -0.0006133400000000, -0.0000009500000000 ] - [ 0.0001479700000000, -0.0002164700000000, -0.0002582400000000 ] - [ 0.0002659500000000, -0.0004930000000000, 0.0000224100000000 ] - [ -0.0058091900000000, -0.0016906500000000, 0.0043284300000000 ] - [ 0.0007904000000000, 0.0004679200000000, 0.0012280300000000 ] - [ 0.0005567000000000, 0.0006717600000000, -0.0000274300000000 ] - [ -0.0004871300000000, 0.0007412500000000, 0.0000731900000000 ] - [ 0.0007767100000000, 0.0001502200000000, -0.0008547000000000 ] - [ 0.0004152000000000, 0.0006522100000000, -0.0000200100000000 ] - [ 0.0006765400000000, -0.0010769000000000, 0.0005892000000000 ] - [ -0.0029073700000000, -0.0025885500000000, 0.0023506900000000 ] - [ 0.0005344100000000, -0.0005079500000000, -0.0000303200000000 ] - [ 0.0002958700000000, -0.0009252700000000, -0.0002985000000000 ] - [ -0.0008019500000000, -0.0007227000000000, -0.0003482200000000 ] - [ 0.0003503700000000, -0.0005498700000000, 0.0000345700000000 ] - [ -0.0003630800000000, -0.0002713200000000, 0.0004172500000000 ] - [ 0.0004210700000000, -0.0015884000000000, -0.0003584200000000 ] - [ 0.0003738600000000, -0.0005754600000000, 0.0000284400000000 ] - [ -0.0002429400000000, -0.0003540200000000, -0.0003165400000000 ] - [ -0.0000580700000000, -0.0007218700000000, 0.0000067700000000 ] - [ 0.0003374000000000, -0.0005973300000000, -0.0000733400000000 ] - [ 0.0001906800000000, 0.0005489400000000, 0.0000176000000000 ] - [ -0.0005149200000000, 0.0005960900000000, 0.0000880000000000 ] - [ 0.0002952700000000, 0.0006968300000000, 0.0001102300000000 ] - [ 0.0000776800000000, 0.0006028500000000, -0.0000040600000000 ] - [ -0.0003484900000000, 0.0007149800000000, -0.0001746500000000 ] - [ 0.0002360000000000, 0.0006451900000000, -0.0000478600000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0087865700000000, -0.0426346600000000, -0.0176656900000000 ] - [ 0.0000931000000000, -0.0005848800000000, -0.0004992600000000 ] - [ 0.0000286800000000, -0.0005848600000000, -0.0004715500000000 ] - [ 0.0000142500000000, -0.0006305500000000, -0.0004207200000000 ] - [ 0.0000505600000000, -0.0004328600000000, -0.0004382400000000 ] - [ 0.0000716500000000, -0.0004337500000000, -0.0004860500000000 ] - [ -0.0021709000000000, 0.0006854200000000, 0.0008230400000000 ] - [ 0.0025625000000000, 0.0006875100000000, 0.0015660500000000 ] - [ 0.0000641300000000, 0.0002685500000000, 0.0004592900000000 ] - [ -0.0001264700000000, 0.0000988700000000, 0.0002586200000000 ] - [ 0.0000806600000000, 0.0000979800000000, 0.0004041700000000 ] - [ 0.0000647800000000, 0.0002806900000000, 0.0004531300000000 ] - [ -0.0003446700000000, 0.0001582300000000, 0.0002805700000000 ] - [ 0.0001370800000000, 0.0001184300000000, -0.0001842800000000 ] - [ -0.0000451900000000, 0.0002582000000000, -0.0004261600000000 ] - [ -0.0008599000000000, 0.0001583300000000, -0.0016519100000000 ] - [ 0.0000187900000000, 0.0001163800000000, -0.0004732400000000 ] - [ -0.0000922200000000, 0.0002618000000000, -0.0004902500000000 ] - [ -0.0000433000000000, -0.0006406800000000, 0.0004492900000000 ] - [ -0.0002782300000000, -0.0017178300000000, 0.0007512500000000 ] - [ -0.0000529300000000, -0.0004528900000000, 0.0004432500000000 ] - [ 0.0002860200000000, -0.0007227500000000, 0.0001243200000000 ] - [ -0.0000696700000000, -0.0007333100000000, 0.0004457400000000 ] - [ -0.0000312400000000, -0.0004190500000000, 0.0004428600000000 ] - [ 0.0001024300000000, 0.0005292300000000, 0.0003505000000000 ] - [ -0.0001523800000000, 0.0009027900000000, 0.0003936700000000 ] - [ -0.0000848600000000, 0.0004467800000000, 0.0004553900000000 ] - [ -0.0000074200000000, 0.0004633200000000, 0.0004511400000000 ] - [ -0.0001038300000000, 0.0005687000000000, 0.0005193700000000 ] - [ -0.0000613100000000, 0.0003960400000000, 0.0004641700000000 ] - [ -0.0000769200000000, 0.0002160500000000, -0.0004212100000000 ] - [ 0.0000056300000000, 0.0000401100000000, -0.0004405600000000 ] - [ -0.0000484400000000, -0.0002433600000000, -0.0004439700000000 ] - [ -0.0000723400000000, -0.0001124600000000, -0.0004628500000000 ] - [ -0.0000452600000000, -0.0001929700000000, -0.0004466300000000 ] - [ -0.0000453700000000, -0.0002632100000000, -0.0004432500000000 ] - [ -0.0000134000000000, 0.0000746100000000, 0.0004323100000000 ] - [ 0.0000888200000000, 0.0000757400000000, 0.0004356200000000 ] - [ 0.0000520600000000, -0.0002548800000000, 0.0004455800000000 ] - [ 0.0000525500000000, -0.0001252000000000, 0.0004484600000000 ] - [ 0.0000631800000000, -0.0001252100000000, 0.0004586700000000 ] - [ 0.0000579800000000, -0.0002623200000000, 0.0004504600000000 ] - [ 0.0000528800000000, 0.0008021100000000, -0.0007056000000000 ] - [ 0.0000227500000000, 0.0004498300000000, -0.0004701500000000 ] - [ 0.0001033400000000, 0.0004442500000000, -0.0004804600000000 ] - [ -0.0000630900000000, 0.0008018900000000, -0.0002847900000000 ] - [ -0.0000651600000000, 0.0004474600000000, -0.0003325400000000 ] - [ 0.0000963800000000, 0.0004516800000000, -0.0004599800000000 ] - [ -0.0008596400000000, 0.0001339800000000, 0.0003675200000000 ] - [ -0.0000528900000000, -0.0006240000000000, -0.0003453600000000 ] - [ -0.0004718100000000, -0.0008576800000000, -0.0002992400000000 ] - [ -0.0003746700000000, -0.0007664100000000, -0.0004910400000000 ] - [ -0.0002285500000000, -0.0008462300000000, -0.0004393500000000 ] - [ -0.0004226300000000, -0.0008736800000000, -0.0003412900000000 ] - [ 0.0000877900000000, 0.0006984500000000, 0.0004821000000000 ] - [ -0.0062749400000000, 0.0051231200000000, 0.0006754200000000 ] - [ -0.0004122400000000, 0.0008077800000000, 0.0003305100000000 ] - [ -0.0003080400000000, 0.0008028500000000, 0.0003630200000000 ] - [ -0.0004309400000000, 0.0007433200000000, 0.0003397600000000 ] - [ -0.0003891000000000, 0.0008298700000000, 0.0003381000000000 ] - [ 0.0026312800000000, 0.0047046100000000, 0.0049425800000000 ] - [ 0.0001615800000000, 0.0006967200000000, -0.0002693100000000 ] - [ 0.0004746600000000, 0.0008081100000000, -0.0003021000000000 ] - [ 0.0002479700000000, 0.0007512800000000, -0.0006046800000000 ] - [ 0.0003150900000000, 0.0007998200000000, -0.0003977600000000 ] - [ 0.0004455600000000, 0.0008425000000000, -0.0003364100000000 ] - [ 0.0000972400000000, -0.0007163000000000, 0.0005550800000000 ] - [ 0.0004298800000000, -0.0007391400000000, 0.0005337800000000 ] - [ 0.0004236500000000, -0.0008732600000000, 0.0003456100000000 ] - [ 0.0002045000000000, -0.0007438200000000, 0.0002944100000000 ] - [ 0.0013598300000000, -0.0005071200000000, -0.0008863000000000 ] - [ 0.0004317300000000, -0.0008728000000000, 0.0003154100000000 ] - [ 0.0002729700000000, 0.0010567300000000, 0.0003594900000000 ] - [ 0.0009813900000000, 0.0017674300000000, 0.0005587800000000 ] - [ 0.0004520900000000, 0.0009289200000000, 0.0003238800000000 ] - [ 0.0003664600000000, 0.0009469900000000, 0.0003556500000000 ] - [ 0.0004790400000000, 0.0010039200000000, 0.0002676200000000 ] - [ 0.0004324800000000, 0.0009118400000000, 0.0003344400000000 ] - [ 0.0006648100000000, 0.0017473100000000, -0.0011271400000000 ] - [ 0.0000353800000000, -0.0007504700000000, -0.0005589500000000 ] - [ 0.0004995900000000, -0.0008774700000000, -0.0003253200000000 ] - [ 0.0004298900000000, -0.0007294200000000, 0.0000177800000000 ] - [ 0.0003541600000000, -0.0008648500000000, -0.0003208800000000 ] - [ 0.0004782200000000, -0.0008749100000000, -0.0002988600000000 ] - [ -0.0002080200000000, -0.0006897100000000, 0.0002910000000000 ] - [ -0.0006680000000000, -0.0008046400000000, -0.0000013900000000 ] - [ -0.0004551300000000, -0.0008747700000000, 0.0003004000000000 ] - [ -0.0000510100000000, -0.0007708800000000, 0.0005626800000000 ] - [ -0.0005217300000000, -0.0008174100000000, 0.0005716800000000 ] - [ -0.0004288000000000, -0.0008723100000000, 0.0003446700000000 ] - [ -0.0009773800000000, 0.0017429700000000, -0.0005049400000000 ] - [ -0.0002705100000000, 0.0009594800000000, -0.0003966000000000 ] - [ -0.0004667300000000, 0.0009551300000000, -0.0003441200000000 ] - [ -0.0004968300000000, 0.0010512700000000, -0.0002132900000000 ] - [ -0.0003704200000000, 0.0009416500000000, -0.0003268400000000 ] - [ -0.0004449100000000, 0.0009174000000000, -0.0003150600000000 ] - [ -0.0002471900000000, -0.0006038500000000, -0.0000091400000000 ] - [ 0.0007894200000000, -0.0013645800000000, 0.0007973800000000 ] - [ 0.0002219800000000, -0.0006651900000000, 0.0001457300000000 ] - [ -0.0002425300000000, -0.0006682400000000, -0.0001377600000000 ] - [ 0.0001967100000000, -0.0009278000000000, -0.0003691400000000 ] - [ 0.0000685400000000, -0.0004964000000000, -0.0000436600000000 ] - [ 0.0003777600000000, -0.0002707200000000, -0.0001681100000000 ] - [ -0.0004407100000000, -0.0001713800000000, 0.0002427900000000 ] - [ 0.0000074800000000, 0.0003067000000000, -0.0000036800000000 ] - [ 0.0001184900000000, 0.0001186500000000, -0.0000657800000000 ] - [ -0.0000852600000000, 0.0001838900000000, 0.0000252000000000 ] - [ 0.0000042600000000, 0.0003366100000000, -0.0000092600000000 ] - [ -0.0003332500000000, 0.0009239800000000, -0.0001785300000000 ] - [ -0.0111922800000000, 0.0210058500000000, 0.0181564200000000 ] - [ 0.0001383400000000, 0.0007218100000000, 0.0001160400000000 ] - [ -0.0001263000000000, 0.0005524200000000, 0.0000491200000000 ] - [ 0.0002092100000000, 0.0009558100000000, 0.0000784500000000 ] - [ 0.0000404100000000, 0.0005980400000000, 0.0000321000000000 ] - [ 0.0008828600000000, -0.0006597800000000, -0.0009024500000000 ] - [ -0.0005240900000000, -0.0009332200000000, -0.0007803400000000 ] - [ 0.0000244200000000, -0.0003582400000000, -0.0000367500000000 ] - [ 0.0004501300000000, -0.0007729100000000, 0.0005213000000000 ] - [ -0.0005009100000000, 0.0000359700000000, 0.0003034400000000 ] - [ 0.0000014800000000, -0.0003950900000000, 0.0000194700000000 ] - [ 0.0031415100000000, 0.0046974400000000, -0.0025301200000000 ] - [ 0.0005051600000000, 0.0020798900000000, 0.0005551900000000 ] - [ -0.0000299000000000, 0.0008156600000000, -0.0000103200000000 ] - [ -0.0004585900000000, 0.0020014800000000, -0.0006097500000000 ] - [ 0.0001428600000000, 0.0010991200000000, -0.0001755500000000 ] - [ -0.0000338400000000, 0.0007877800000000, -0.0000058600000000 ] - [ 0.0004920000000000, -0.0005931700000000, 0.0002740500000000 ] - [ 0.0019540200000000, 0.0060023400000000, -0.0029368500000000 ] - [ -0.0002452700000000, -0.0005067600000000, 0.0000743600000000 ] - [ 0.0001676000000000, -0.0004412900000000, -0.0000429600000000 ] - [ -0.0001447000000000, -0.0004508500000000, -0.0002597600000000 ] - [ -0.0001402700000000, -0.0005706800000000, -0.0000343400000000 ] - [ -0.0009104000000000, -0.0020794400000000, -0.0000890400000000 ] - [ 0.0006886700000000, -0.0018003600000000, -0.0004700700000000 ] - [ -0.0000372300000000, -0.0007370300000000, -0.0000135900000000 ] - [ -0.0001879800000000, -0.0009606700000000, 0.0000950600000000 ] - [ 0.0001717600000000, -0.0008593800000000, 0.0001158200000000 ] - [ -0.0000390100000000, -0.0007229500000000, 0.0000169400000000 ] - [ 0.0001093800000000, 0.0002590300000000, -0.0000262600000000 ] - [ -0.0001100100000000, -0.0005172300000000, -0.0002910000000000 ] - [ -0.0000960200000000, 0.0003701500000000, -0.0000436100000000 ] - [ 0.0000736200000000, 0.0003785200000000, 0.0000436200000000 ] - [ 0.0000484300000000, -0.0001803000000000, 0.0002297500000000 ] - [ -0.0000754000000000, 0.0004169100000000, 0.0000186900000000 ]- atom: 1 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0093125900000000, 0.0422270700000000, 0.0177606900000000 ] - [ 0.0000058200000000, -0.0000825000000000, -0.0003943100000000 ] - [ 0.0000669900000000, -0.0000799200000000, -0.0004181800000000 ] - [ 0.0000834300000000, -0.0000356800000000, -0.0004717000000000 ] - [ 0.0000447800000000, -0.0002300100000000, -0.0004502500000000 ] - [ 0.0000223000000000, -0.0002276800000000, -0.0004019000000000 ] - [ 0.0022443500000000, -0.0000298200000000, 0.0000661700000000 ] - [ -0.0024436900000000, -0.0000265900000000, -0.0006662000000000 ] - [ 0.0000290200000000, 0.0003884200000000, 0.0004257500000000 ] - [ 0.0002220700000000, 0.0005636000000000, 0.0006307400000000 ] - [ 0.0000179600000000, 0.0005630500000000, 0.0004890200000000 ] - [ 0.0000333600000000, 0.0003838000000000, 0.0004398700000000 ] - [ 0.0002473200000000, 0.0004984000000000, -0.0011620900000000 ] - [ -0.0002351700000000, 0.0005467400000000, -0.0007082700000000 ] - [ -0.0000481900000000, 0.0003993400000000, -0.0004586400000000 ] - [ 0.0007594900000000, 0.0004994900000000, 0.0007567200000000 ] - [ -0.0001172600000000, 0.0005446800000000, -0.0004197400000000 ] - [ -0.0000067200000000, 0.0004028600000000, -0.0004028900000000 ] - [ -0.0000521700000000, -0.0000233900000000, 0.0004408400000000 ] - [ 0.0001547700000000, 0.0010317900000000, 0.0001774500000000 ] - [ -0.0000450000000000, -0.0002134600000000, 0.0004503400000000 ] - [ -0.0003804100000000, 0.0000600700000000, 0.0007614500000000 ] - [ -0.0000288000000000, 0.0000672800000000, 0.0004420700000000 ] - [ -0.0000639100000000, -0.0002435700000000, 0.0004467800000000 ] - [ -0.0001991500000000, 0.0001356700000000, 0.0005405800000000 ] - [ 0.0000541900000000, -0.0002345900000000, 0.0004986600000000 ] - [ -0.0000078800000000, 0.0002132400000000, 0.0004309700000000 ] - [ -0.0000902600000000, 0.0002017600000000, 0.0004409000000000 ] - [ 0.0000083100000000, 0.0000946000000000, 0.0003704900000000 ] - [ -0.0000382400000000, 0.0002733500000000, 0.0004322400000000 ] - [ -0.0000199600000000, -0.0008758800000000, -0.0004689200000000 ] - [ -0.0000989600000000, -0.0006974800000000, -0.0004451400000000 ] - [ -0.0000523500000000, -0.0004247300000000, -0.0004534100000000 ] - [ -0.0000263300000000, -0.0005519500000000, -0.0004302000000000 ] - [ -0.0000531700000000, -0.0004719300000000, -0.0004452800000000 ] - [ -0.0000511500000000, -0.0003994700000000, -0.0004478700000000 ] - [ 0.0001088800000000, -0.0007347800000000, 0.0004570800000000 ] - [ 0.0000044900000000, -0.0007326200000000, 0.0004503100000000 ] - [ 0.0000490200000000, -0.0004133300000000, 0.0004515400000000 ] - [ 0.0000457200000000, -0.0005396700000000, 0.0004441900000000 ] - [ 0.0000348700000000, -0.0005390700000000, 0.0004341800000000 ] - [ 0.0000392100000000, -0.0004009400000000, 0.0004408500000000 ] - [ 0.0000446700000000, -0.0001364900000000, -0.0001856400000000 ] - [ 0.0000711700000000, 0.0002095200000000, -0.0004151800000000 ] - [ -0.0000058100000000, 0.0002205400000000, -0.0004101500000000 ] - [ 0.0001591300000000, -0.0001373300000000, -0.0006037600000000 ] - [ 0.0001647800000000, 0.0002216000000000, -0.0005634200000000 ] - [ 0.0000010400000000, 0.0002132500000000, -0.0004321400000000 ] - [ 0.0000556000000000, -0.0018561200000000, -0.0010381000000000 ] - [ -0.0007509900000000, -0.0011180700000000, -0.0003283800000000 ] - [ -0.0003233400000000, -0.0008771200000000, -0.0003809500000000 ] - [ -0.0004272800000000, -0.0009725400000000, -0.0001864900000000 ] - [ -0.0005733700000000, -0.0008951600000000, -0.0002372800000000 ] - [ -0.0003819300000000, -0.0008682400000000, -0.0003333400000000 ] - [ -0.0008840000000000, 0.0010404100000000, 0.0001974200000000 ] - [ 0.0055267200000000, -0.0034093000000000, 0.0000019500000000 ] - [ -0.0003910000000000, 0.0009338900000000, 0.0003439300000000 ] - [ -0.0004901000000000, 0.0009329100000000, 0.0003146600000000 ] - [ -0.0003714600000000, 0.0009968600000000, 0.0003358600000000 ] - [ -0.0004108300000000, 0.0009077400000000, 0.0003390700000000 ] - [ -0.0018514300000000, -0.0029879300000000, -0.0056659900000000 ] - [ 0.0006409000000000, 0.0010432900000000, -0.0004056500000000 ] - [ 0.0003256000000000, 0.0009294000000000, -0.0003750000000000 ] - [ 0.0005531700000000, 0.0009902300000000, -0.0000741900000000 ] - [ 0.0004844400000000, 0.0009387500000000, -0.0002794800000000 ] - [ 0.0003529000000000, 0.0008946000000000, -0.0003419300000000 ] - [ 0.0006991100000000, -0.0010200500000000, 0.0001242500000000 ] - [ 0.0003757700000000, -0.0010031200000000, 0.0001410000000000 ] - [ 0.0003714300000000, -0.0008628500000000, 0.0003357900000000 ] - [ 0.0005958800000000, -0.0009959900000000, 0.0003818900000000 ] - [ -0.0005429000000000, -0.0012306600000000, 0.0015447100000000 ] - [ 0.0003726600000000, -0.0008689600000000, 0.0003598400000000 ] - [ 0.0005261400000000, 0.0006829600000000, 0.0003183000000000 ] - [ -0.0001806200000000, -0.0000260000000000, 0.0001246700000000 ] - [ 0.0003564700000000, 0.0008145500000000, 0.0003480600000000 ] - [ 0.0004363900000000, 0.0007939800000000, 0.0003186900000000 ] - [ 0.0003241200000000, 0.0007362900000000, 0.0004061700000000 ] - [ 0.0003697700000000, 0.0008268700000000, 0.0003423400000000 ] - [ 0.0001265100000000, -0.0035377600000000, 0.0004651600000000 ] - [ 0.0007604100000000, -0.0009847200000000, -0.0001206000000000 ] - [ 0.0003034200000000, -0.0008614700000000, -0.0003497400000000 ] - [ 0.0003702200000000, -0.0010091800000000, -0.0006947800000000 ] - [ 0.0004520000000000, -0.0008769500000000, -0.0003512600000000 ] - [ 0.0003231700000000, -0.0008647800000000, -0.0003766000000000 ] - [ -0.0005901000000000, -0.0010444200000000, 0.0003825100000000 ] - [ -0.0001352400000000, -0.0009337300000000, 0.0006759000000000 ] - [ -0.0003411300000000, -0.0008608600000000, 0.0003795900000000 ] - [ -0.0007496900000000, -0.0009676100000000, 0.0001141300000000 ] - [ -0.0002777700000000, -0.0009187600000000, 0.0001071700000000 ] - [ -0.0003781600000000, -0.0008697500000000, 0.0003278100000000 ] - [ 0.0001713800000000, 0.0000040400000000, -0.0001718800000000 ] - [ -0.0005232100000000, 0.0007754000000000, -0.0002849900000000 ] - [ -0.0003419100000000, 0.0007879600000000, -0.0003273900000000 ] - [ -0.0003075400000000, 0.0006898500000000, -0.0004606300000000 ] - [ -0.0004325600000000, 0.0007983000000000, -0.0003489000000000 ] - [ -0.0003557200000000, 0.0008224200000000, -0.0003605800000000 ] - [ 0.0002457100000000, -0.0002827500000000, 0.0000077100000000 ] - [ -0.0007938300000000, 0.0004760500000000, -0.0007967600000000 ] - [ -0.0002219300000000, -0.0002199700000000, -0.0001436200000000 ] - [ 0.0002412700000000, -0.0002176100000000, 0.0001374300000000 ] - [ -0.0001971100000000, 0.0000381600000000, 0.0003679300000000 ] - [ -0.0000679900000000, -0.0003902400000000, 0.0000443500000000 ] - [ -0.0003720500000000, 0.0011501300000000, 0.0001671700000000 ] - [ 0.0004357600000000, 0.0010494800000000, -0.0002408000000000 ] - [ -0.0000057600000000, 0.0005771300000000, 0.0000039100000000 ] - [ -0.0001171600000000, 0.0007640700000000, 0.0000650000000000 ] - [ 0.0000824500000000, 0.0006982600000000, -0.0000263300000000 ] - [ -0.0000035700000000, 0.0005482000000000, 0.0000102600000000 ] - [ 0.0003313000000000, -0.0000383900000000, 0.0001762600000000 ] - [ 0.0117280700000000, -0.0205505800000000, -0.0189956900000000 ] - [ -0.0001376900000000, 0.0001630000000000, -0.0001147700000000 ] - [ 0.0001263700000000, 0.0003319100000000, -0.0000488200000000 ] - [ -0.0002103900000000, -0.0000702900000000, -0.0000783300000000 ] - [ -0.0000401500000000, 0.0002865100000000, -0.0000327100000000 ] - [ -0.0008726200000000, -0.0002198600000000, 0.0008946600000000 ] - [ 0.0005217500000000, 0.0000490600000000, 0.0007772100000000 ] - [ -0.0000237300000000, -0.0005251500000000, 0.0000368700000000 ] - [ -0.0004491900000000, -0.0001105300000000, -0.0005198500000000 ] - [ 0.0004948400000000, -0.0009132400000000, -0.0003008100000000 ] - [ -0.0000012500000000, -0.0004889800000000, -0.0000189200000000 ] - [ -0.0031882800000000, -0.0034028300000000, 0.0025702800000000 ] - [ -0.0004966500000000, -0.0007958300000000, -0.0005527600000000 ] - [ 0.0000286700000000, 0.0004652400000000, 0.0000117500000000 ] - [ 0.0004552900000000, -0.0007189800000000, 0.0006071900000000 ] - [ -0.0001350700000000, 0.0001812000000000, 0.0001705000000000 ] - [ 0.0000341200000000, 0.0004936700000000, 0.0000057700000000 ] - [ -0.0004901600000000, -0.0006863300000000, -0.0002725100000000 ] - [ -0.0018294500000000, -0.0069821400000000, 0.0027499700000000 ] - [ 0.0002438700000000, -0.0007732700000000, -0.0000741700000000 ] - [ -0.0001667300000000, -0.0008380000000000, 0.0000416100000000 ] - [ 0.0001443500000000, -0.0008261000000000, 0.0002583900000000 ] - [ 0.0001396300000000, -0.0007094500000000, 0.0000340900000000 ] - [ 0.0009105200000000, 0.0007922400000000, 0.0000910600000000 ] - [ -0.0006865300000000, 0.0005145000000000, 0.0004698000000000 ] - [ 0.0000376400000000, -0.0005459000000000, 0.0000128900000000 ] - [ 0.0001883300000000, -0.0003243500000000, -0.0000939700000000 ] - [ -0.0001713800000000, -0.0004262000000000, -0.0001166200000000 ] - [ 0.0000388600000000, -0.0005577200000000, -0.0000165500000000 ] - [ -0.0001077700000000, 0.0010183900000000, 0.0000258600000000 ] - [ 0.0001079800000000, 0.0017908400000000, 0.0002869800000000 ] - [ 0.0000940500000000, 0.0009095000000000, 0.0000444800000000 ] - [ -0.0000732900000000, 0.0009027400000000, -0.0000433600000000 ] - [ -0.0000471200000000, 0.0014565800000000, -0.0002260300000000 ] - [ 0.0000741200000000, 0.0008619500000000, -0.0000173200000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0267001900000000, -0.0176131200000000, -0.0435123700000000 ] - [ 0.0000339900000000, -0.0003575600000000, -0.0005487000000000 ] - [ -0.0000794800000000, -0.0003834900000000, -0.0005473900000000 ] - [ -0.0000643000000000, -0.0003064000000000, 0.0001359400000000 ] - [ -0.0001461100000000, -0.0003726600000000, -0.0002249600000000 ] - [ -0.0000844700000000, -0.0003256900000000, -0.0002232600000000 ] - [ -0.0013192800000000, 0.0014467400000000, -0.0001921100000000 ] - [ 0.0005489300000000, 0.0007061500000000, -0.0001895100000000 ] - [ -0.0000676800000000, 0.0003452800000000, 0.0003618000000000 ] - [ 0.0003450300000000, 0.0002888200000000, 0.0009134900000000 ] - [ 0.0001407700000000, 0.0001463700000000, 0.0009148600000000 ] - [ -0.0000168300000000, 0.0003392100000000, 0.0004388300000000 ] - [ -0.0002767400000000, 0.0015440600000000, 0.0007688800000000 ] - [ 0.0000085000000000, 0.0003591500000000, -0.0004703600000000 ] - [ -0.0001756300000000, 0.0003723400000000, -0.0004999800000000 ] - [ 0.0008468300000000, -0.0003864800000000, 0.0007544900000000 ] - [ -0.0004121300000000, 0.0000704900000000, -0.0004689700000000 ] - [ -0.0001318900000000, 0.0003169600000000, -0.0005045300000000 ] - [ 0.0001655800000000, -0.0003329400000000, 0.0001589500000000 ] - [ -0.0056668400000000, -0.0006111700000000, 0.0076647100000000 ] - [ -0.0001654800000000, -0.0003284200000000, 0.0004583400000000 ] - [ -0.0008355300000000, -0.0000098000000000, 0.0013256700000000 ] - [ 0.0002598300000000, -0.0003330400000000, 0.0012673600000000 ] - [ -0.0001262200000000, -0.0003302300000000, 0.0005237300000000 ] - [ 0.0000174300000000, 0.0002362000000000, 0.0002598900000000 ] - [ 0.0002101000000000, 0.0002822600000000, 0.0001982900000000 ] - [ -0.0001057800000000, 0.0003417300000000, 0.0004466700000000 ] - [ -0.0000825500000000, 0.0003379700000000, 0.0005508100000000 ] - [ -0.0000912800000000, 0.0004068100000000, 0.0006180400000000 ] - [ -0.0001347000000000, 0.0003489700000000, 0.0005150300000000 ] - [ -0.0000590400000000, -0.0003071800000000, -0.0006152700000000 ] - [ -0.0001191000000000, -0.0003253000000000, -0.0005407800000000 ] - [ -0.0001273000000000, -0.0003293500000000, -0.0005182800000000 ] - [ 0.0000745600000000, -0.0003487100000000, -0.0002593000000000 ] - [ -0.0000432600000000, -0.0003324600000000, -0.0003929200000000 ] - [ -0.0000676200000000, -0.0003289200000000, -0.0004136900000000 ] - [ 0.0001345800000000, -0.0003231900000000, 0.0004114500000000 ] - [ 0.0000183500000000, -0.0003153700000000, 0.0004084200000000 ] - [ -0.0000111700000000, -0.0003309700000000, 0.0003987500000000 ] - [ 0.0000801300000000, -0.0003444400000000, 0.0005220500000000 ] - [ 0.0001106200000000, -0.0003339200000000, 0.0005214000000000 ] - [ -0.0000131700000000, -0.0003361900000000, 0.0004363200000000 ] - [ 0.0001308800000000, 0.0001737900000000, -0.0004111600000000 ] - [ 0.0000245700000000, 0.0003440000000000, -0.0004534900000000 ] - [ -0.0000996200000000, 0.0002143500000000, -0.0003819200000000 ] - [ 0.0000830800000000, 0.0005931100000000, -0.0004088100000000 ] - [ -0.0000461800000000, 0.0003695000000000, -0.0003846300000000 ] - [ 0.0000826000000000, 0.0003596400000000, -0.0004568000000000 ] - [ 0.0000566700000000, -0.0002538700000000, -0.0007699000000000 ] - [ -0.0003678400000000, -0.0008328200000000, -0.0003976400000000 ] - [ -0.0004962400000000, -0.0008505900000000, -0.0003382200000000 ] - [ -0.0004582100000000, -0.0009752200000000, -0.0000397700000000 ] - [ -0.0005638100000000, -0.0009625400000000, -0.0002085600000000 ] - [ -0.0004573100000000, -0.0008496300000000, -0.0002690500000000 ] - [ -0.0006857300000000, 0.0005461800000000, -0.0003799400000000 ] - [ -0.0019087900000000, 0.0023906400000000, -0.0002420300000000 ] - [ -0.0005338400000000, 0.0008868600000000, 0.0002567800000000 ] - [ -0.0002638800000000, 0.0008509500000000, 0.0006611400000000 ] - [ -0.0001243000000000, 0.0008103100000000, 0.0007624200000000 ] - [ -0.0004810300000000, 0.0008962300000000, 0.0003547000000000 ] - [ 0.0027285900000000, 0.0058877100000000, 0.0034991800000000 ] - [ 0.0001520100000000, 0.0008955800000000, -0.0004663100000000 ] - [ 0.0003178400000000, 0.0008403800000000, -0.0004456400000000 ] - [ 0.0007816000000000, 0.0004725000000000, 0.0004635800000000 ] - [ 0.0004284400000000, 0.0008619000000000, -0.0002849400000000 ] - [ 0.0002157300000000, 0.0007646400000000, -0.0003078700000000 ] - [ 0.0001315900000000, -0.0005478400000000, 0.0004560700000000 ] - [ 0.0005520500000000, -0.0008066200000000, 0.0002704300000000 ] - [ 0.0003075400000000, -0.0008339700000000, 0.0003671900000000 ] - [ 0.0006839000000000, -0.0010191500000000, 0.0002811700000000 ] - [ 0.0001507200000000, -0.0011179900000000, 0.0007310300000000 ] - [ 0.0003126300000000, -0.0008568400000000, 0.0003659100000000 ] - [ 0.0004880200000000, 0.0010016100000000, 0.0001908600000000 ] - [ 0.0002349800000000, 0.0005053000000000, 0.0000215300000000 ] - [ 0.0003339100000000, 0.0008459900000000, 0.0003222300000000 ] - [ 0.0004122400000000, 0.0009050700000000, 0.0004506300000000 ] - [ 0.0004180100000000, 0.0009084000000000, 0.0004787400000000 ] - [ 0.0003202800000000, 0.0008547200000000, 0.0003915900000000 ] - [ 0.0006549100000000, -0.0023239100000000, -0.0007612400000000 ] - [ 0.0002509200000000, -0.0008503700000000, -0.0004966200000000 ] - [ 0.0002476100000000, -0.0008862400000000, -0.0004297600000000 ] - [ 0.0005653000000000, -0.0007408500000000, 0.0002060700000000 ] - [ 0.0002724900000000, -0.0006879700000000, -0.0002424600000000 ] - [ 0.0004176100000000, -0.0008838400000000, -0.0002851000000000 ] - [ -0.0009819600000000, -0.0018911300000000, 0.0005320000000000 ] - [ -0.0001833600000000, -0.0009586100000000, 0.0003360700000000 ] - [ -0.0004982900000000, -0.0009005900000000, 0.0003024200000000 ] - [ -0.0000925600000000, -0.0007282200000000, 0.0004189800000000 ] - [ -0.0004432700000000, -0.0005483100000000, 0.0004708400000000 ] - [ -0.0005063000000000, -0.0008879500000000, 0.0003158700000000 ] - [ -0.0000192500000000, 0.0005185200000000, -0.0004284500000000 ] - [ -0.0004792100000000, 0.0008466300000000, -0.0003545800000000 ] - [ -0.0004455400000000, 0.0009272800000000, -0.0003726500000000 ] - [ -0.0003727100000000, 0.0009963700000000, -0.0002511300000000 ] - [ -0.0004085300000000, 0.0008725000000000, -0.0002967600000000 ] - [ -0.0005030300000000, 0.0009164200000000, -0.0002808400000000 ] - [ 0.0004357600000000, -0.0001326100000000, 0.0003135900000000 ] - [ -0.0006666500000000, -0.0000016500000000, -0.0000322300000000 ] - [ 0.0001526100000000, -0.0004882200000000, 0.0000951100000000 ] - [ -0.0001439200000000, -0.0005525200000000, -0.0001666300000000 ] - [ -0.0000569300000000, -0.0008169400000000, -0.0005081200000000 ] - [ 0.0001825400000000, -0.0004780600000000, -0.0000185600000000 ] - [ -0.0002965200000000, 0.0004763100000000, 0.0004087200000000 ] - [ 0.0001317700000000, 0.0004950100000000, 0.0000682800000000 ] - [ 0.0001093400000000, 0.0004439800000000, 0.0000536600000000 ] - [ -0.0000362100000000, 0.0003712100000000, -0.0002544700000000 ] - [ -0.0000090300000000, 0.0004594400000000, -0.0001267000000000 ] - [ 0.0001288900000000, 0.0004191000000000, -0.0000800100000000 ] - [ 0.0001624100000000, 0.0003118800000000, 0.0004414600000000 ] - [ -0.0143178700000000, 0.0187676200000000, 0.0234811400000000 ] - [ 0.0002660000000000, 0.0005167400000000, 0.0001628600000000 ] - [ 0.0002705400000000, 0.0007957300000000, -0.0005372500000000 ] - [ -0.0002717700000000, 0.0005378000000000, -0.0011026600000000 ] - [ 0.0001094100000000, 0.0003676200000000, -0.0001466300000000 ] - [ 0.0003854500000000, -0.0018690300000000, -0.0000548100000000 ] - [ -0.0001249200000000, -0.0004404700000000, 0.0001251200000000 ] - [ 0.0001813600000000, -0.0004743700000000, 0.0000445900000000 ] - [ -0.0006047500000000, 0.0001479300000000, -0.0007338700000000 ] - [ 0.0002850000000000, -0.0002553800000000, -0.0003615600000000 ] - [ 0.0001234400000000, -0.0004711900000000, -0.0000151600000000 ] - [ -0.0032825300000000, -0.0005473500000000, 0.0032148200000000 ] - [ -0.0008371400000000, 0.0010459400000000, 0.0005292800000000 ] - [ 0.0003084200000000, 0.0006644900000000, 0.0000320400000000 ] - [ -0.0009713500000000, 0.0008127500000000, -0.0011725300000000 ] - [ 0.0011980400000000, -0.0000416100000000, -0.0011549800000000 ] - [ 0.0001921200000000, 0.0006693600000000, -0.0000587900000000 ] - [ 0.0003017800000000, -0.0008599200000000, 0.0006102300000000 ] - [ -0.0026476300000000, -0.0043417800000000, 0.0051135700000000 ] - [ 0.0002774200000000, -0.0005636200000000, 0.0002248000000000 ] - [ 0.0001870100000000, -0.0008770400000000, -0.0004284100000000 ] - [ -0.0005594200000000, -0.0010947200000000, -0.0010029400000000 ] - [ 0.0001290200000000, -0.0006246700000000, -0.0001539500000000 ] - [ -0.0006301000000000, -0.0011508000000000, 0.0010957700000000 ] - [ 0.0002486000000000, -0.0010926900000000, 0.0001175700000000 ] - [ 0.0001566200000000, -0.0006120300000000, 0.0000972400000000 ] - [ -0.0001127800000000, -0.0003430700000000, -0.0005902200000000 ] - [ -0.0000642300000000, -0.0005978800000000, -0.0002299500000000 ] - [ 0.0001906700000000, -0.0006074400000000, -0.0001240000000000 ] - [ 0.0001346400000000, 0.0005512100000000, 0.0000790700000000 ] - [ -0.0003128500000000, 0.0005202400000000, 0.0001571300000000 ] - [ 0.0001126200000000, 0.0006058000000000, 0.0000596100000000 ] - [ -0.0000542000000000, 0.0006520400000000, -0.0000842500000000 ] - [ -0.0001246100000000, 0.0007307500000000, -0.0002561100000000 ] - [ 0.0001561700000000, 0.0006675700000000, -0.0000438500000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0271669600000000, 0.0178151300000000, 0.0432696200000000 ] - [ 0.0000627000000000, -0.0003076400000000, -0.0003418300000000 ] - [ 0.0001743200000000, -0.0002791900000000, -0.0003407300000000 ] - [ 0.0001598500000000, -0.0003565300000000, -0.0010225900000000 ] - [ 0.0002425400000000, -0.0002897000000000, -0.0006637900000000 ] - [ 0.0001765900000000, -0.0003346200000000, -0.0006610500000000 ] - [ 0.0014189400000000, -0.0007872700000000, 0.0010662100000000 ] - [ -0.0004631100000000, -0.0000477800000000, 0.0010720500000000 ] - [ 0.0001612300000000, 0.0003140400000000, 0.0005238200000000 ] - [ -0.0002483100000000, 0.0003753500000000, -0.0000219500000000 ] - [ -0.0000396700000000, 0.0005207200000000, -0.0000199600000000 ] - [ 0.0001145300000000, 0.0003260800000000, 0.0004535800000000 ] - [ 0.0001731100000000, -0.0008667800000000, -0.0016353500000000 ] - [ -0.0001072700000000, 0.0003070300000000, -0.0004239200000000 ] - [ 0.0000799500000000, 0.0002879300000000, -0.0003863600000000 ] - [ -0.0009478700000000, 0.0010592400000000, -0.0016542800000000 ] - [ 0.0003142900000000, 0.0005964000000000, -0.0004232400000000 ] - [ 0.0000327600000000, 0.0003484200000000, -0.0003873700000000 ] - [ -0.0002600300000000, -0.0003285700000000, 0.0007290000000000 ] - [ 0.0056484300000000, -0.0000398200000000, -0.0068645500000000 ] - [ 0.0000677600000000, -0.0003364700000000, 0.0004341700000000 ] - [ 0.0007355900000000, -0.0006477300000000, -0.0004338600000000 ] - [ -0.0003500600000000, -0.0003288600000000, -0.0003696300000000 ] - [ 0.0000303700000000, -0.0003322800000000, 0.0003658100000000 ] - [ -0.0001134100000000, 0.0004264800000000, 0.0006284800000000 ] - [ -0.0003081200000000, 0.0003858900000000, 0.0006933800000000 ] - [ 0.0000114600000000, 0.0003194000000000, 0.0004403500000000 ] - [ -0.0000172500000000, 0.0003286700000000, 0.0003437100000000 ] - [ -0.0000058100000000, 0.0002574600000000, 0.0002743400000000 ] - [ 0.0000336800000000, 0.0003215600000000, 0.0003829700000000 ] - [ -0.0000375100000000, -0.0003565400000000, -0.0002745500000000 ] - [ 0.0000244200000000, -0.0003331800000000, -0.0003446100000000 ] - [ 0.0000260600000000, -0.0003391300000000, -0.0003780000000000 ] - [ -0.0001719400000000, -0.0003170400000000, -0.0006314600000000 ] - [ -0.0000542700000000, -0.0003318900000000, -0.0004965500000000 ] - [ -0.0000288200000000, -0.0003338300000000, -0.0004755000000000 ] - [ -0.0000367100000000, -0.0003404100000000, 0.0004794800000000 ] - [ 0.0000748100000000, -0.0003429500000000, 0.0004774800000000 ] - [ 0.0001114800000000, -0.0003375200000000, 0.0004972100000000 ] - [ 0.0000185300000000, -0.0003218800000000, 0.0003701900000000 ] - [ -0.0000138800000000, -0.0003302800000000, 0.0003688300000000 ] - [ 0.0001092100000000, -0.0003270600000000, 0.0004532600000000 ] - [ -0.0000314000000000, 0.0004919500000000, -0.0004831400000000 ] - [ 0.0000698300000000, 0.0003163500000000, -0.0004323800000000 ] - [ 0.0001950400000000, 0.0004481000000000, -0.0005063900000000 ] - [ 0.0000150000000000, 0.0000715600000000, -0.0004808500000000 ] - [ 0.0001455900000000, 0.0003006300000000, -0.0005107600000000 ] - [ 0.0000161100000000, 0.0003070000000000, -0.0004359100000000 ] - [ -0.0008518500000000, -0.0014803200000000, 0.0000869000000000 ] - [ -0.0004385200000000, -0.0009098100000000, -0.0002767700000000 ] - [ -0.0003015600000000, -0.0008852200000000, -0.0003405900000000 ] - [ -0.0003431700000000, -0.0007614800000000, -0.0006360400000000 ] - [ -0.0002416900000000, -0.0007785300000000, -0.0004653200000000 ] - [ -0.0003482200000000, -0.0008916000000000, -0.0004046000000000 ] - [ -0.0001147100000000, 0.0011900100000000, 0.0010525500000000 ] - [ 0.0010715800000000, -0.0006264400000000, 0.0009130200000000 ] - [ -0.0002690200000000, 0.0008534000000000, 0.0004190000000000 ] - [ -0.0005343700000000, 0.0008838100000000, 0.0000192400000000 ] - [ -0.0006742700000000, 0.0009253900000000, -0.0000832800000000 ] - [ -0.0003205700000000, 0.0008417300000000, 0.0003223300000000 ] - [ -0.0019453700000000, -0.0041985200000000, -0.0042004600000000 ] - [ 0.0006488900000000, 0.0008416400000000, -0.0002080500000000 ] - [ 0.0004821600000000, 0.0008969000000000, -0.0002318500000000 ] - [ 0.0000212400000000, 0.0012621300000000, -0.0011367200000000 ] - [ 0.0003722700000000, 0.0008768700000000, -0.0003921900000000 ] - [ 0.0005803600000000, 0.0009710400000000, -0.0003707200000000 ] - [ 0.0006642800000000, -0.0011855400000000, 0.0002224200000000 ] - [ 0.0002536500000000, -0.0009338600000000, 0.0004023800000000 ] - [ 0.0004891800000000, -0.0009026300000000, 0.0003129000000000 ] - [ 0.0001177600000000, -0.0007196600000000, 0.0003962600000000 ] - [ 0.0006517900000000, -0.0006254500000000, -0.0000524000000000 ] - [ 0.0004916600000000, -0.0008842000000000, 0.0003097400000000 ] - [ 0.0003150400000000, 0.0007385500000000, 0.0004856500000000 ] - [ 0.0005613300000000, 0.0012291400000000, 0.0006607000000000 ] - [ 0.0004737800000000, 0.0008965900000000, 0.0003504100000000 ] - [ 0.0003911300000000, 0.0008356900000000, 0.0002245600000000 ] - [ 0.0003837000000000, 0.0008306500000000, 0.0001982400000000 ] - [ 0.0004811900000000, 0.0008834800000000, 0.0002859100000000 ] - [ 0.0001515200000000, 0.0005808800000000, 0.0000805400000000 ] - [ 0.0005441000000000, -0.0008844500000000, -0.0001834800000000 ] - [ 0.0005538300000000, -0.0008523900000000, -0.0002461200000000 ] - [ 0.0002387900000000, -0.0009996500000000, -0.0008787300000000 ] - [ 0.0005369400000000, -0.0010561000000000, -0.0004281000000000 ] - [ 0.0003866400000000, -0.0008574000000000, -0.0003879800000000 ] - [ 0.0001745400000000, 0.0001407900000000, 0.0001448900000000 ] - [ -0.0006207700000000, -0.0007815800000000, 0.0003364000000000 ] - [ -0.0003009100000000, -0.0008359300000000, 0.0003762500000000 ] - [ -0.0007111200000000, -0.0010121400000000, 0.0002562700000000 ] - [ -0.0003591800000000, -0.0011908100000000, 0.0002081700000000 ] - [ -0.0003032700000000, -0.0008548800000000, 0.0003559000000000 ] - [ -0.0007818000000000, 0.0012202300000000, -0.0002463300000000 ] - [ -0.0003165200000000, 0.0008878600000000, -0.0003263300000000 ] - [ -0.0003632200000000, 0.0008153200000000, -0.0002986300000000 ] - [ -0.0004305700000000, 0.0007451600000000, -0.0004245600000000 ] - [ -0.0003933000000000, 0.0008660100000000, -0.0003801000000000 ] - [ -0.0002981600000000, 0.0008231700000000, -0.0003948300000000 ] - [ -0.0004312600000000, -0.0007493900000000, -0.0003100100000000 ] - [ 0.0006629400000000, -0.0008827800000000, 0.0000371200000000 ] - [ -0.0001505600000000, -0.0003972900000000, -0.0000912400000000 ] - [ 0.0001432800000000, -0.0003325500000000, 0.0001658400000000 ] - [ 0.0000554500000000, -0.0000700300000000, 0.0005060200000000 ] - [ -0.0001820300000000, -0.0004071500000000, 0.0000178400000000 ] - [ 0.0002959000000000, 0.0004078500000000, -0.0004075400000000 ] - [ -0.0001315100000000, 0.0003868000000000, -0.0000682200000000 ] - [ -0.0001069000000000, 0.0004407900000000, -0.0000530200000000 ] - [ 0.0000360100000000, 0.0005126600000000, 0.0002536700000000 ] - [ 0.0000069000000000, 0.0004235500000000, 0.0001260400000000 ] - [ -0.0001273900000000, 0.0004661300000000, 0.0000811700000000 ] - [ -0.0001616200000000, 0.0005711700000000, -0.0004409000000000 ] - [ 0.0149742100000000, -0.0187973400000000, -0.0241122300000000 ] - [ -0.0002639100000000, 0.0003673600000000, -0.0001624000000000 ] - [ -0.0002667600000000, 0.0000907000000000, 0.0005335200000000 ] - [ 0.0002675600000000, 0.0003482000000000, 0.0010953700000000 ] - [ -0.0001090300000000, 0.0005173600000000, 0.0001470000000000 ] - [ -0.0003791800000000, 0.0009757700000000, 0.0000616800000000 ] - [ 0.0001256400000000, -0.0004392600000000, -0.0001194700000000 ] - [ -0.0001797400000000, -0.0004101100000000, -0.0000432900000000 ] - [ 0.0006034300000000, -0.0010328000000000, 0.0007321700000000 ] - [ -0.0002853500000000, -0.0006328700000000, 0.0003594000000000 ] - [ -0.0001224700000000, -0.0004135900000000, 0.0000154300000000 ] - [ 0.0031378700000000, 0.0017690100000000, -0.0031252200000000 ] - [ 0.0008369100000000, 0.0002385900000000, -0.0005183500000000 ] - [ -0.0003069500000000, 0.0006158300000000, -0.0000295700000000 ] - [ 0.0009682000000000, 0.0004686900000000, 0.0011663600000000 ] - [ -0.0011997100000000, 0.0013277600000000, 0.0011536500000000 ] - [ -0.0001905000000000, 0.0006119900000000, 0.0000583900000000 ] - [ -0.0003017200000000, -0.0004210700000000, -0.0006089700000000 ] - [ 0.0026984400000000, 0.0031918400000000, -0.0051447700000000 ] - [ -0.0002766700000000, -0.0007172000000000, -0.0002257900000000 ] - [ -0.0001843500000000, -0.0004061500000000, 0.0004257700000000 ] - [ 0.0005554700000000, -0.0001910600000000, 0.0009985900000000 ] - [ -0.0001284900000000, -0.0006565500000000, 0.0001544400000000 ] - [ 0.0006271400000000, -0.0001324900000000, -0.0010941600000000 ] - [ -0.0002445400000000, -0.0001954500000000, -0.0001215200000000 ] - [ -0.0001546600000000, -0.0006695000000000, -0.0000971600000000 ] - [ 0.0001118000000000, -0.0009348100000000, 0.0005877400000000 ] - [ 0.0000635000000000, -0.0006845300000000, 0.0002302000000000 ] - [ -0.0001887800000000, -0.0006722600000000, 0.0001238600000000 ] - [ -0.0001335600000000, 0.0007284000000000, -0.0000775900000000 ] - [ 0.0003110000000000, 0.0007587600000000, -0.0001554900000000 ] - [ -0.0001124300000000, 0.0006748300000000, -0.0000572300000000 ] - [ 0.0000537100000000, 0.0006302500000000, 0.0000835800000000 ] - [ 0.0001236400000000, 0.0005512600000000, 0.0002548700000000 ] - [ -0.0001558900000000, 0.0006124200000000, 0.0000445700000000 ]- atom: 49 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0005716000000000, -0.0007878500000000, 0.0000132900000000 ] - [ 0.0002492000000000, -0.0004080500000000, -0.0005447100000000 ] - [ 0.0004710200000000, 0.0000160100000000, -0.0004105100000000 ] - [ -0.0001478000000000, -0.0003048700000000, -0.0005031300000000 ] - [ 0.0001686400000000, -0.0003509700000000, -0.0004970000000000 ] - [ 0.0001830700000000, -0.0001599700000000, -0.0006067300000000 ] - [ 0.0045902500000000, 0.0061969000000000, 0.0019242500000000 ] - [ 0.0005600700000000, -0.0001538600000000, 0.0007325000000000 ] - [ 0.0003200400000000, 0.0003402500000000, 0.0005752100000000 ] - [ -0.0001945000000000, 0.0003634300000000, 0.0001692800000000 ] - [ -0.0000091300000000, 0.0002427300000000, 0.0003105700000000 ] - [ 0.0002205500000000, 0.0003248300000000, 0.0005274500000000 ] - [ -0.0005601100000000, 0.0025825000000000, -0.0027921100000000 ] - [ 0.0002413800000000, 0.0000940000000000, -0.0001976500000000 ] - [ 0.0002221600000000, 0.0004034700000000, -0.0003600600000000 ] - [ -0.0006801300000000, 0.0001812400000000, -0.0008247600000000 ] - [ 0.0000794800000000, 0.0002508600000000, -0.0004753300000000 ] - [ 0.0001926400000000, 0.0003803000000000, -0.0002640300000000 ] - [ -0.0001192900000000, -0.0001369800000000, 0.0007290600000000 ] - [ 0.0000645800000000, -0.0012866000000000, 0.0001950100000000 ] - [ 0.0001228800000000, -0.0003634300000000, 0.0003561600000000 ] - [ 0.0001416900000000, -0.0000299100000000, 0.0001751500000000 ] - [ -0.0003512100000000, -0.0003580300000000, 0.0005935900000000 ] - [ 0.0001424700000000, -0.0003569900000000, 0.0003536300000000 ] - [ -0.0001504100000000, 0.0002063200000000, 0.0005320600000000 ] - [ -0.0000598300000000, 0.0009145100000000, 0.0002843000000000 ] - [ 0.0001379400000000, 0.0003806700000000, 0.0003747800000000 ] - [ -0.0000840000000000, 0.0002992600000000, 0.0004577600000000 ] - [ -0.0001396900000000, 0.0004116100000000, 0.0004649200000000 ] - [ 0.0000908900000000, 0.0003678100000000, 0.0003678700000000 ] - [ -0.0008740300000000, -0.0006091300000000, -0.0006960300000000 ] - [ 0.0003418000000000, 0.0000326600000000, -0.0002973400000000 ] - [ 0.0001874500000000, -0.0004345600000000, -0.0002964500000000 ] - [ -0.0002909700000000, -0.0003659100000000, -0.0006107900000000 ] - [ 0.0000767200000000, -0.0002830500000000, -0.0003132700000000 ] - [ 0.0000484300000000, -0.0004083300000000, -0.0004584800000000 ] - [ -0.0002173000000000, -0.0004558500000000, 0.0004881800000000 ] - [ 0.0000349000000000, 0.0000182700000000, 0.0001338600000000 ] - [ 0.0002337400000000, -0.0003603100000000, 0.0005519600000000 ] - [ -0.0002160900000000, -0.0006029800000000, 0.0002281900000000 ] - [ 0.0005597300000000, -0.0001423000000000, 0.0010236500000000 ] - [ 0.0002610000000000, -0.0003864700000000, 0.0005415600000000 ] - [ -0.0004022300000000, 0.0009092700000000, -0.0000642100000000 ] - [ 0.0001951700000000, 0.0003948900000000, -0.0004852000000000 ] - [ 0.0001349400000000, 0.0002057200000000, -0.0005280800000000 ] - [ -0.0001056400000000, 0.0004289900000000, -0.0004179500000000 ] - [ 0.0002090100000000, 0.0003806000000000, -0.0005510700000000 ] - [ 0.0000700000000000, 0.0003026700000000, -0.0004543800000000 ] - [ -0.0478625000000000, -0.0264165000000000, 0.0236892400000000 ] - [ 0.0000372200000000, -0.0008317200000000, -0.0004061100000000 ] - [ 0.0000427700000000, -0.0008073800000000, -0.0004061400000000 ] - [ -0.0006629200000000, -0.0010031100000000, -0.0004131600000000 ] - [ -0.0002261600000000, -0.0008646800000000, -0.0004383400000000 ] - [ -0.0002262300000000, -0.0009041900000000, -0.0004668200000000 ] - [ -0.0004635300000000, 0.0011858000000000, 0.0004589500000000 ] - [ -0.0004643700000000, 0.0008586900000000, 0.0003578500000000 ] - [ -0.0002093200000000, 0.0008377400000000, 0.0004018300000000 ] - [ -0.0005258400000000, 0.0009991600000000, 0.0002279200000000 ] - [ -0.0005250900000000, 0.0009150800000000, 0.0002971500000000 ] - [ -0.0002547500000000, 0.0008403100000000, 0.0003796600000000 ] - [ 0.0001323100000000, 0.0007713700000000, -0.0004160000000000 ] - [ 0.0005292200000000, 0.0009029800000000, -0.0003241600000000 ] - [ 0.0005558400000000, 0.0009908100000000, -0.0002387600000000 ] - [ 0.0001311000000000, 0.0010271400000000, -0.0005116500000000 ] - [ 0.0005262600000000, 0.0008892700000000, -0.0002770500000000 ] - [ 0.0005553700000000, 0.0009956200000000, -0.0003343600000000 ] - [ 0.0048303200000000, -0.0007057800000000, -0.0030414000000000 ] - [ 0.0019758000000000, -0.0012300700000000, 0.0016374300000000 ] - [ 0.0007323200000000, -0.0009664200000000, 0.0002595800000000 ] - [ 0.0001221900000000, -0.0008773100000000, 0.0005429000000000 ] - [ 0.0007231000000000, -0.0006716800000000, -0.0001835600000000 ] - [ 0.0006650400000000, -0.0009456800000000, 0.0002517200000000 ] - [ 0.0027758700000000, -0.0006607200000000, 0.0018622800000000 ] - [ 0.0033146000000000, 0.0022957900000000, -0.0012147200000000 ] - [ 0.0007034000000000, 0.0009218400000000, 0.0002703100000000 ] - [ 0.0002297600000000, 0.0006411800000000, 0.0001060800000000 ] - [ 0.0002585100000000, 0.0008193800000000, 0.0004419100000000 ] - [ 0.0006560600000000, 0.0009065200000000, 0.0002402900000000 ] - [ 0.0000679000000000, -0.0006182500000000, -0.0003639500000000 ] - [ 0.0005385400000000, -0.0008715600000000, -0.0002866500000000 ] - [ 0.0004960600000000, -0.0008454400000000, -0.0003035300000000 ] - [ 0.0002223200000000, -0.0007833900000000, -0.0004271300000000 ] - [ 0.0005024600000000, -0.0008817000000000, -0.0003151900000000 ] - [ 0.0004535900000000, -0.0008588400000000, -0.0003247100000000 ] - [ -0.0004282500000000, -0.0007549600000000, 0.0002681200000000 ] - [ -0.0004287300000000, -0.0007830200000000, 0.0003895200000000 ] - [ -0.0002168500000000, -0.0007895100000000, 0.0003876200000000 ] - [ -0.0004771700000000, -0.0008455300000000, 0.0003229500000000 ] - [ -0.0004789700000000, -0.0008859200000000, 0.0002695300000000 ] - [ -0.0002444000000000, -0.0008123200000000, 0.0003783300000000 ] - [ -0.0015027000000000, 0.0013357200000000, -0.0007294000000000 ] - [ 0.0001101500000000, 0.0008145600000000, -0.0006360600000000 ] - [ -0.0001245600000000, 0.0006926100000000, -0.0002514800000000 ] - [ -0.0014999600000000, 0.0005747600000000, -0.0003705100000000 ] - [ -0.0001195700000000, 0.0008413200000000, -0.0003065400000000 ] - [ 0.0001114000000000, 0.0006325500000000, -0.0006109600000000 ] - [ -0.0000494600000000, -0.0004224300000000, -0.0000094900000000 ] - [ 0.0003272300000000, -0.0009167500000000, -0.0000712400000000 ] - [ -0.0002838700000000, -0.0005142400000000, -0.0000221700000000 ] - [ 0.0000037700000000, -0.0004333900000000, 0.0000007300000000 ] - [ 0.0002460700000000, -0.0005534000000000, 0.0000822900000000 ] - [ -0.0002416500000000, -0.0005118600000000, 0.0000419400000000 ] - [ 0.0018405900000000, 0.0011712700000000, -0.0008866600000000 ] - [ -0.0012416900000000, -0.0005437100000000, 0.0008832900000000 ] - [ -0.0004466600000000, 0.0004943100000000, -0.0000036900000000 ] - [ 0.0006433200000000, 0.0006731900000000, 0.0002728600000000 ] - [ -0.0002365500000000, 0.0004930200000000, -0.0003762000000000 ] - [ -0.0004950600000000, 0.0006563100000000, 0.0002017200000000 ] - [ -0.0001324800000000, 0.0000438200000000, -0.0003001900000000 ] - [ 0.0004073800000000, 0.0006902400000000, -0.0001969000000000 ] - [ -0.0002959600000000, 0.0005064000000000, 0.0000411600000000 ] - [ -0.0001622600000000, 0.0000779800000000, 0.0002805000000000 ] - [ 0.0004071900000000, 0.0004147200000000, 0.0000237100000000 ] - [ -0.0002462800000000, 0.0004560000000000, 0.0000022500000000 ] - [ 0.0268521700000000, 0.0157347400000000, -0.0172715300000000 ] - [ -0.0010458500000000, -0.0000403900000000, -0.0000558700000000 ] - [ -0.0006177700000000, -0.0005049700000000, 0.0000771200000000 ] - [ 0.0005967200000000, -0.0004472600000000, 0.0001917500000000 ] - [ -0.0003278400000000, -0.0001952000000000, 0.0002938200000000 ] - [ -0.0003684300000000, -0.0003973100000000, -0.0000046600000000 ] - [ 0.0008617600000000, -0.0010579700000000, 0.0001121100000000 ] - [ -0.0000995400000000, 0.0010124000000000, -0.0002192200000000 ] - [ -0.0004996000000000, 0.0004533800000000, 0.0000889900000000 ] - [ 0.0004350700000000, 0.0005520000000000, 0.0000861400000000 ] - [ -0.0001771100000000, 0.0008003500000000, 0.0002063700000000 ] - [ -0.0003464300000000, 0.0005499500000000, 0.0000067200000000 ] - [ -0.0011479500000000, -0.0005120100000000, -0.0011977400000000 ] - [ 0.0038826800000000, -0.0015814400000000, -0.0034284800000000 ] - [ -0.0006285300000000, -0.0004805800000000, 0.0000271200000000 ] - [ -0.0006515700000000, -0.0011601400000000, 0.0011013600000000 ] - [ 0.0012667900000000, -0.0000263000000000, -0.0000871600000000 ] - [ -0.0005117900000000, -0.0005872600000000, -0.0000777100000000 ] - [ 0.0004817200000000, -0.0007830000000000, -0.0000431200000000 ] - [ -0.0001981300000000, -0.0009795300000000, 0.0001259600000000 ] - [ -0.0003122100000000, -0.0006393100000000, -0.0000235800000000 ] - [ 0.0004441000000000, -0.0007095000000000, -0.0000015000000000 ] - [ -0.0001066200000000, -0.0009174600000000, -0.0001218100000000 ] - [ -0.0002964800000000, -0.0006284400000000, 0.0000636200000000 ] - [ -0.0007691500000000, 0.0019200600000000, 0.0000167400000000 ] - [ 0.0035150200000000, 0.0034660700000000, 0.0005079500000000 ] - [ -0.0006490200000000, 0.0005813900000000, -0.0001306300000000 ] - [ -0.0000171900000000, 0.0008359000000000, -0.0000028800000000 ] - [ 0.0004198500000000, 0.0004222000000000, 0.0004011600000000 ] - [ -0.0004637900000000, 0.0005802800000000, 0.0000972800000000 ]- atom: 49 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0006637200000000, 0.0001279700000000, -0.0008977300000000 ] - [ -0.0001501200000000, -0.0002583800000000, -0.0003473500000000 ] - [ -0.0003759000000000, -0.0006785800000000, -0.0004767800000000 ] - [ 0.0002430200000000, -0.0003569400000000, -0.0003873600000000 ] - [ -0.0000721300000000, -0.0003118500000000, -0.0003915800000000 ] - [ -0.0000887600000000, -0.0005013400000000, -0.0002802200000000 ] - [ -0.0045350000000000, -0.0056033200000000, -0.0010553200000000 ] - [ -0.0004611400000000, 0.0008179300000000, 0.0001598700000000 ] - [ -0.0002259200000000, 0.0003177900000000, 0.0003098100000000 ] - [ 0.0002916000000000, 0.0003011800000000, 0.0007197900000000 ] - [ 0.0001077200000000, 0.0004235000000000, 0.0005811700000000 ] - [ -0.0001217900000000, 0.0003408100000000, 0.0003651400000000 ] - [ 0.0004621500000000, -0.0018985000000000, 0.0018813700000000 ] - [ -0.0003386500000000, 0.0005705900000000, -0.0006929500000000 ] - [ -0.0003155700000000, 0.0002551200000000, -0.0005241400000000 ] - [ 0.0005812100000000, 0.0004835700000000, -0.0000648100000000 ] - [ -0.0001781400000000, 0.0004150000000000, -0.0004180100000000 ] - [ -0.0002913100000000, 0.0002854500000000, -0.0006280300000000 ] - [ 0.0000241600000000, -0.0005246300000000, 0.0001582800000000 ] - [ -0.0001598000000000, 0.0006187200000000, 0.0006927200000000 ] - [ -0.0002199900000000, -0.0003028600000000, 0.0005358400000000 ] - [ -0.0002350800000000, -0.0006299600000000, 0.0007095200000000 ] - [ 0.0002523100000000, -0.0003031500000000, 0.0002949800000000 ] - [ -0.0002381000000000, -0.0003059800000000, 0.0005356400000000 ] - [ 0.0000539500000000, 0.0004584600000000, 0.0003583500000000 ] - [ -0.0000398700000000, -0.0002471400000000, 0.0006076000000000 ] - [ -0.0002319100000000, 0.0002821200000000, 0.0005133100000000 ] - [ -0.0000143100000000, 0.0003663100000000, 0.0004341700000000 ] - [ 0.0000404400000000, 0.0002536900000000, 0.0004283400000000 ] - [ -0.0001901300000000, 0.0003017900000000, 0.0005270300000000 ] - [ 0.0007785400000000, -0.0000672300000000, -0.0001919500000000 ] - [ -0.0004342500000000, -0.0006893400000000, -0.0005871400000000 ] - [ -0.0002884800000000, -0.0002348900000000, -0.0006005300000000 ] - [ 0.0001924300000000, -0.0003018800000000, -0.0002822200000000 ] - [ -0.0001745100000000, -0.0003813400000000, -0.0005758100000000 ] - [ -0.0001424100000000, -0.0002516500000000, -0.0004274800000000 ] - [ 0.0003163500000000, -0.0002089600000000, 0.0004035900000000 ] - [ 0.0000572900000000, -0.0006755200000000, 0.0007486100000000 ] - [ -0.0001316800000000, -0.0003092600000000, 0.0003452400000000 ] - [ 0.0003159000000000, -0.0000644100000000, 0.0006639300000000 ] - [ -0.0004627800000000, -0.0005222300000000, -0.0001331900000000 ] - [ -0.0001658800000000, -0.0002737700000000, 0.0003453400000000 ] - [ 0.0004967200000000, -0.0002406700000000, -0.0008251000000000 ] - [ -0.0000997000000000, 0.0002671300000000, -0.0004013200000000 ] - [ -0.0000367100000000, 0.0004595100000000, -0.0003626500000000 ] - [ 0.0002030600000000, 0.0002361500000000, -0.0004732400000000 ] - [ -0.0001089900000000, 0.0002884000000000, -0.0003441900000000 ] - [ 0.0000287200000000, 0.0003629000000000, -0.0004379500000000 ] - [ 0.0480180600000000, 0.0255583600000000, -0.0251863000000000 ] - [ -0.0008414200000000, -0.0009097600000000, -0.0002679600000000 ] - [ -0.0008383700000000, -0.0009275500000000, -0.0002738600000000 ] - [ -0.0001396500000000, -0.0007340400000000, -0.0002637700000000 ] - [ -0.0005797000000000, -0.0008772400000000, -0.0002364400000000 ] - [ -0.0005792000000000, -0.0008376700000000, -0.0002071300000000 ] - [ -0.0003358100000000, 0.0005508000000000, 0.0002191900000000 ] - [ -0.0003382800000000, 0.0008799400000000, 0.0003194500000000 ] - [ -0.0005942000000000, 0.0009036600000000, 0.0002730900000000 ] - [ -0.0002735700000000, 0.0007367200000000, 0.0004499200000000 ] - [ -0.0002772600000000, 0.0008233400000000, 0.0003793900000000 ] - [ -0.0005467300000000, 0.0008979800000000, 0.0002970000000000 ] - [ 0.0006683500000000, 0.0009659800000000, -0.0002600100000000 ] - [ 0.0002755100000000, 0.0008369000000000, -0.0003503500000000 ] - [ 0.0002445100000000, 0.0007465800000000, -0.0004389400000000 ] - [ 0.0006697900000000, 0.0007126500000000, -0.0001661400000000 ] - [ 0.0002758600000000, 0.0008498000000000, -0.0003990000000000 ] - [ 0.0002441900000000, 0.0007417300000000, -0.0003439000000000 ] - [ -0.0040869000000000, -0.0010251100000000, 0.0037670700000000 ] - [ -0.0011466600000000, -0.0005111300000000, -0.0009396000000000 ] - [ 0.0000646200000000, -0.0007697900000000, 0.0004211100000000 ] - [ 0.0006810200000000, -0.0008619500000000, 0.0001336900000000 ] - [ 0.0000823300000000, -0.0010697300000000, 0.0008573300000000 ] - [ 0.0001414300000000, -0.0007966700000000, 0.0004225200000000 ] - [ -0.0020284000000000, 0.0024251900000000, -0.0012119000000000 ] - [ -0.0024585800000000, -0.0005328200000000, 0.0018640100000000 ] - [ 0.0001080700000000, 0.0008228000000000, 0.0004007800000000 ] - [ 0.0005764800000000, 0.0011005000000000, 0.0005676200000000 ] - [ 0.0005414400000000, 0.0009189700000000, 0.0002350600000000 ] - [ 0.0001434100000000, 0.0008298700000000, 0.0004390300000000 ] - [ 0.0007337400000000, -0.0011220600000000, -0.0003110600000000 ] - [ 0.0002620100000000, -0.0008656200000000, -0.0003901700000000 ] - [ 0.0003091000000000, -0.0008945100000000, -0.0003705300000000 ] - [ 0.0005823300000000, -0.0009587400000000, -0.0002468900000000 ] - [ 0.0003059400000000, -0.0008612400000000, -0.0003567400000000 ] - [ 0.0003503200000000, -0.0008816000000000, -0.0003498200000000 ] - [ -0.0003754500000000, -0.0009855500000000, 0.0004059900000000 ] - [ -0.0003759900000000, -0.0009566500000000, 0.0002858300000000 ] - [ -0.0005831700000000, -0.0009480600000000, 0.0002903000000000 ] - [ -0.0003261500000000, -0.0008944500000000, 0.0003529000000000 ] - [ -0.0003272100000000, -0.0008561100000000, 0.0004043200000000 ] - [ -0.0005633700000000, -0.0009294900000000, 0.0002938700000000 ] - [ 0.0006922900000000, 0.0003985100000000, 0.0000751600000000 ] - [ -0.0009039000000000, 0.0009205600000000, -0.0000467200000000 ] - [ -0.0006860300000000, 0.0010514400000000, -0.0004193400000000 ] - [ 0.0006968700000000, 0.0011581600000000, -0.0003187400000000 ] - [ -0.0006827100000000, 0.0008979200000000, -0.0003692800000000 ] - [ -0.0009089800000000, 0.0011047900000000, -0.0000671700000000 ] - [ 0.0000487300000000, -0.0004615100000000, 0.0000094600000000 ] - [ -0.0003265700000000, 0.0000304500000000, 0.0000725400000000 ] - [ 0.0002829500000000, -0.0003704800000000, 0.0000239700000000 ] - [ -0.0000052800000000, -0.0004507800000000, -0.0000007300000000 ] - [ -0.0002436500000000, -0.0003318100000000, -0.0000816200000000 ] - [ 0.0002411400000000, -0.0003736600000000, -0.0000409700000000 ] - [ -0.0018526100000000, -0.0002774200000000, 0.0008753200000000 ] - [ 0.0012333200000000, 0.0014165400000000, -0.0008751500000000 ] - [ 0.0004473000000000, 0.0003901800000000, 0.0000041200000000 ] - [ -0.0006483600000000, 0.0002135800000000, -0.0002712600000000 ] - [ 0.0002352300000000, 0.0003901700000000, 0.0003730300000000 ] - [ 0.0004950100000000, 0.0002281000000000, -0.0002011400000000 ] - [ 0.0001326800000000, 0.0008400000000000, 0.0002991100000000 ] - [ -0.0004039200000000, 0.0001946100000000, 0.0001927300000000 ] - [ 0.0002954400000000, 0.0003777200000000, -0.0000402500000000 ] - [ 0.0001615700000000, 0.0008048200000000, -0.0002797100000000 ] - [ -0.0004066800000000, 0.0004678400000000, -0.0000246400000000 ] - [ 0.0002458100000000, 0.0004286300000000, -0.0000026000000000 ] - [ -0.0277942000000000, -0.0175373900000000, 0.0181735000000000 ] - [ 0.0010419800000000, -0.0008400900000000, 0.0000546900000000 ] - [ 0.0006174100000000, -0.0003784000000000, -0.0000768100000000 ] - [ -0.0005979500000000, -0.0004374200000000, -0.0001909400000000 ] - [ 0.0003274100000000, -0.0006895000000000, -0.0002928700000000 ] - [ 0.0003674600000000, -0.0004866100000000, 0.0000052900000000 ] - [ -0.0008656500000000, 0.0023313400000000, -0.0001178100000000 ] - [ 0.0001009100000000, 0.0002699600000000, 0.0002174700000000 ] - [ 0.0004976600000000, 0.0008272200000000, -0.0000878900000000 ] - [ -0.0004358400000000, 0.0007275600000000, -0.0000841100000000 ] - [ 0.0001773000000000, 0.0004825800000000, -0.0002046300000000 ] - [ 0.0003457000000000, 0.0007310800000000, -0.0000062200000000 ] - [ 0.0011455900000000, -0.0007684400000000, 0.0011982500000000 ] - [ -0.0038350000000000, 0.0002477000000000, 0.0033205300000000 ] - [ 0.0006261000000000, -0.0007992500000000, -0.0000271900000000 ] - [ 0.0006494600000000, -0.0001171600000000, -0.0011040200000000 ] - [ -0.0012550000000000, -0.0012510700000000, 0.0000913200000000 ] - [ 0.0005106000000000, -0.0006929400000000, 0.0000771900000000 ] - [ -0.0004820500000000, -0.0004942900000000, 0.0000419100000000 ] - [ 0.0001979500000000, -0.0003032600000000, -0.0001260000000000 ] - [ 0.0003115300000000, -0.0006423000000000, 0.0000231900000000 ] - [ -0.0004433400000000, -0.0005719500000000, 0.0000013100000000 ] - [ 0.0001071000000000, -0.0003659900000000, 0.0001207700000000 ] - [ 0.0002954500000000, -0.0006514300000000, -0.0000632800000000 ] - [ 0.0007673500000000, -0.0006430200000000, -0.0000165900000000 ] - [ -0.0034690000000000, -0.0020859200000000, -0.0004717300000000 ] - [ 0.0006460400000000, 0.0006990900000000, 0.0001311100000000 ] - [ 0.0000144600000000, 0.0004463900000000, 0.0000025800000000 ] - [ -0.0004138900000000, 0.0008616400000000, -0.0004014000000000 ] - [ 0.0004621000000000, 0.0006989000000000, -0.0000953100000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0004204200000000, 0.0006593800000000, 0.0001724300000000 ] - [ 0.0000217400000000, -0.0003220900000000, -0.0004229200000000 ] - [ 0.0004369800000000, -0.0000847100000000, -0.0004016400000000 ] - [ -0.0000657400000000, -0.0002291800000000, -0.0005479100000000 ] - [ 0.0000357500000000, -0.0003344000000000, -0.0004181400000000 ] - [ 0.0001418800000000, -0.0003073300000000, -0.0005330400000000 ] - [ 0.0052584500000000, 0.0045862900000000, 0.0019415400000000 ] - [ -0.0003650900000000, 0.0001621200000000, 0.0001179500000000 ] - [ 0.0001229800000000, 0.0002709200000000, 0.0004579300000000 ] - [ 0.0000662900000000, 0.0002075500000000, 0.0003819900000000 ] - [ -0.0000229300000000, 0.0002678500000000, 0.0004228700000000 ] - [ 0.0000958300000000, 0.0002952600000000, 0.0004672100000000 ] - [ 0.0002958800000000, 0.0041709600000000, -0.0054631100000000 ] - [ -0.0000365300000000, 0.0001602800000000, -0.0004672800000000 ] - [ 0.0000537200000000, 0.0002728300000000, -0.0004121400000000 ] - [ 0.0001386400000000, 0.0002146100000000, -0.0000440300000000 ] - [ -0.0001028100000000, 0.0002646800000000, -0.0004324100000000 ] - [ 0.0000702800000000, 0.0003067800000000, -0.0003358500000000 ] - [ 0.0000167200000000, -0.0002058100000000, 0.0005905900000000 ] - [ -0.0002641100000000, 0.0000327700000000, 0.0006880100000000 ] - [ -0.0000182700000000, -0.0003341200000000, 0.0004254500000000 ] - [ 0.0002928000000000, -0.0001787400000000, 0.0001187300000000 ] - [ -0.0002571800000000, -0.0001999600000000, 0.0003769300000000 ] - [ 0.0000059400000000, -0.0003367500000000, 0.0004057500000000 ] - [ -0.0002432300000000, 0.0005193000000000, 0.0005724400000000 ] - [ 0.0001809800000000, 0.0012327500000000, 0.0000768300000000 ] - [ 0.0000129800000000, 0.0003910800000000, 0.0004147000000000 ] - [ -0.0001109600000000, 0.0004097800000000, 0.0004752200000000 ] - [ -0.0000599900000000, 0.0004674000000000, 0.0004792100000000 ] - [ -0.0000064200000000, 0.0003760800000000, 0.0004259100000000 ] - [ -0.0010570900000000, 0.0023393500000000, -0.0019047500000000 ] - [ 0.0001507900000000, -0.0002145900000000, -0.0004230200000000 ] - [ -0.0000690600000000, -0.0003409100000000, -0.0004561300000000 ] - [ -0.0000989800000000, -0.0001941400000000, -0.0003114500000000 ] - [ 0.0000973900000000, -0.0003255300000000, -0.0002552800000000 ] - [ -0.0000544200000000, -0.0003384900000000, -0.0004539700000000 ] - [ -0.0002230600000000, -0.0002831900000000, 0.0001179300000000 ] - [ 0.0000923800000000, -0.0002345900000000, 0.0002979000000000 ] - [ 0.0000836500000000, -0.0003327400000000, 0.0004570500000000 ] - [ -0.0001472300000000, -0.0002705100000000, 0.0005288200000000 ] - [ 0.0009915100000000, -0.0001547400000000, 0.0014631100000000 ] - [ 0.0000983100000000, -0.0003394000000000, 0.0004729100000000 ] - [ -0.0002605000000000, 0.0012058800000000, -0.0000870100000000 ] - [ 0.0001558000000000, 0.0004174000000000, -0.0004964300000000 ] - [ 0.0000113900000000, 0.0004236700000000, -0.0004194400000000 ] - [ 0.0000971500000000, 0.0005143200000000, -0.0005664400000000 ] - [ 0.0001166700000000, 0.0003812000000000, -0.0004871500000000 ] - [ 0.0000142400000000, 0.0004049800000000, -0.0004431600000000 ] - [ -0.0262073700000000, -0.0374091300000000, 0.0079599500000000 ] - [ -0.0003452200000000, -0.0010264300000000, -0.0003583100000000 ] - [ -0.0003647200000000, -0.0010258700000000, -0.0003668500000000 ] - [ -0.0005399500000000, -0.0012433500000000, -0.0002882100000000 ] - [ -0.0004371400000000, -0.0009542700000000, -0.0003120300000000 ] - [ -0.0003972300000000, -0.0009538000000000, -0.0003619700000000 ] - [ -0.0003939300000000, 0.0012659000000000, 0.0005052600000000 ] - [ -0.0007209500000000, 0.0012654800000000, 0.0002734700000000 ] - [ -0.0003711300000000, 0.0009120000000000, 0.0003536000000000 ] - [ -0.0004517200000000, 0.0010455100000000, 0.0002968200000000 ] - [ -0.0005355100000000, 0.0010459300000000, 0.0003080400000000 ] - [ -0.0003762900000000, 0.0008971400000000, 0.0003502400000000 ] - [ 0.0005621600000000, 0.0012479100000000, -0.0001951200000000 ] - [ 0.0004256900000000, 0.0009531400000000, -0.0003457700000000 ] - [ 0.0005307200000000, 0.0010038100000000, -0.0002631200000000 ] - [ 0.0003073100000000, 0.0012489800000000, -0.0004925900000000 ] - [ 0.0004376300000000, 0.0009530700000000, -0.0003472300000000 ] - [ 0.0005261700000000, 0.0010041000000000, -0.0003355900000000 ] - [ 0.0002658500000000, -0.0009107100000000, 0.0004240200000000 ] - [ 0.0007608100000000, -0.0017733500000000, 0.0004943900000000 ] - [ 0.0005047900000000, -0.0009524400000000, 0.0003145900000000 ] - [ 0.0004125800000000, -0.0011249800000000, 0.0003759000000000 ] - [ 0.0002056000000000, -0.0013621300000000, 0.0006677600000000 ] - [ 0.0004788900000000, -0.0009404100000000, 0.0003183300000000 ] - [ -0.0011395500000000, 0.0003635600000000, 0.0000148400000000 ] - [ 0.0018247900000000, 0.0008194700000000, -0.0008078800000000 ] - [ 0.0004536400000000, 0.0008356500000000, 0.0003165000000000 ] - [ 0.0001737500000000, 0.0006829600000000, 0.0004067800000000 ] - [ 0.0003541500000000, 0.0006667400000000, 0.0004598900000000 ] - [ 0.0004447100000000, 0.0008450100000000, 0.0003227700000000 ] - [ 0.0001512900000000, -0.0002867400000000, -0.0003472600000000 ] - [ 0.0004081800000000, -0.0007672900000000, -0.0003282300000000 ] - [ 0.0003797000000000, -0.0007385000000000, -0.0003381800000000 ] - [ 0.0003158500000000, -0.0006642300000000, -0.0003409100000000 ] - [ 0.0004148400000000, -0.0007896900000000, -0.0003010600000000 ] - [ 0.0003928200000000, -0.0007990300000000, -0.0003359000000000 ] - [ -0.0003173400000000, -0.0005655500000000, 0.0002916700000000 ] - [ -0.0002885100000000, -0.0005647800000000, 0.0003794700000000 ] - [ -0.0003248100000000, -0.0007882000000000, 0.0003467600000000 ] - [ -0.0004194400000000, -0.0006945700000000, 0.0002792500000000 ] - [ -0.0003795800000000, -0.0006944900000000, 0.0003324200000000 ] - [ -0.0003455000000000, -0.0008095700000000, 0.0003518200000000 ] - [ -0.0001129500000000, 0.0006590800000000, -0.0021145000000000 ] - [ -0.0001681700000000, 0.0007685900000000, -0.0004956900000000 ] - [ -0.0003757200000000, 0.0007288000000000, -0.0003291200000000 ] - [ -0.0008742400000000, 0.0006579000000000, 0.0017512600000000 ] - [ -0.0002238200000000, 0.0007284800000000, -0.0003330300000000 ] - [ -0.0003487900000000, 0.0007682900000000, -0.0003408000000000 ] - [ 0.0000354100000000, -0.0007456900000000, -0.0001292100000000 ] - [ 0.0000980500000000, -0.0013487300000000, 0.0000078300000000 ] - [ -0.0000979500000000, -0.0005764700000000, 0.0000384700000000 ] - [ 0.0000257000000000, -0.0006024500000000, -0.0000213100000000 ] - [ 0.0000135800000000, -0.0007941600000000, 0.0000480100000000 ] - [ -0.0000717900000000, -0.0005388300000000, 0.0000139100000000 ] - [ 0.0012090400000000, 0.0006745800000000, 0.0015297600000000 ] - [ -0.0005936800000000, 0.0000830000000000, 0.0004838400000000 ] - [ -0.0000486700000000, 0.0004859400000000, 0.0000232900000000 ] - [ 0.0007196400000000, 0.0002663500000000, -0.0003974200000000 ] - [ -0.0002777400000000, 0.0008420500000000, -0.0004124400000000 ] - [ -0.0000691200000000, 0.0004962500000000, 0.0000214300000000 ] - [ -0.0001716700000000, 0.0000789400000000, -0.0002029200000000 ] - [ 0.0004835500000000, -0.0003709600000000, -0.0005815500000000 ] - [ -0.0000368600000000, 0.0003919900000000, -0.0000184200000000 ] - [ -0.0001936900000000, 0.0001244500000000, 0.0002593200000000 ] - [ 0.0002217700000000, 0.0000990700000000, 0.0001255800000000 ] - [ -0.0000489000000000, 0.0003920100000000, -0.0000146200000000 ] - [ 0.0190633400000000, 0.0142998000000000, -0.0118393100000000 ] - [ -0.0001079600000000, 0.0002118800000000, 0.0003655800000000 ] - [ -0.0001372500000000, -0.0003081500000000, 0.0000001800000000 ] - [ 0.0000565800000000, 0.0001508800000000, -0.0001580300000000 ] - [ 0.0001101100000000, -0.0003065500000000, -0.0000528500000000 ] - [ -0.0000936000000000, -0.0003153000000000, -0.0000401500000000 ] - [ -0.0000893800000000, -0.0014338200000000, 0.0002395300000000 ] - [ 0.0002439700000000, 0.0003942400000000, 0.0000912300000000 ] - [ -0.0002579700000000, 0.0005025500000000, 0.0000933800000000 ] - [ -0.0000247300000000, 0.0003029700000000, -0.0001047700000000 ] - [ 0.0001918800000000, 0.0004851100000000, -0.0000958600000000 ] - [ -0.0001390700000000, 0.0005632800000000, -0.0000288300000000 ] - [ -0.0008014100000000, 0.0003668000000000, -0.0007025200000000 ] - [ -0.0021911800000000, 0.0041105800000000, 0.0040907700000000 ] - [ -0.0000856400000000, -0.0004390100000000, 0.0000111400000000 ] - [ -0.0002710000000000, -0.0003087200000000, 0.0002527300000000 ] - [ 0.0007694700000000, 0.0005871200000000, 0.0004454400000000 ] - [ -0.0000989600000000, -0.0004950300000000, -0.0000352800000000 ] - [ 0.0003547600000000, -0.0017249900000000, 0.0003538600000000 ] - [ -0.0002052300000000, -0.0010855300000000, 0.0001805100000000 ] - [ -0.0000593100000000, -0.0007813800000000, 0.0000105800000000 ] - [ 0.0002511400000000, -0.0011911500000000, -0.0001578200000000 ] - [ -0.0001421600000000, -0.0010915900000000, -0.0001825800000000 ] - [ -0.0000619900000000, -0.0007523100000000, 0.0000044800000000 ] - [ 0.0003798900000000, 0.0008759100000000, -0.0001987100000000 ] - [ 0.0030100000000000, 0.0066134800000000, 0.0020857700000000 ] - [ -0.0002615100000000, 0.0006967700000000, -0.0000192900000000 ] - [ 0.0001796500000000, 0.0007734100000000, 0.0000622300000000 ] - [ -0.0001657800000000, 0.0007377700000000, 0.0001566700000000 ] - [ -0.0001587500000000, 0.0006821200000000, 0.0000152200000000 ]- atom: 49 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0005189800000000, -0.0013307200000000, -0.0010622600000000 ] - [ 0.0000759200000000, -0.0003426600000000, -0.0004630200000000 ] - [ -0.0003405400000000, -0.0005789200000000, -0.0004831400000000 ] - [ 0.0001622900000000, -0.0004348800000000, -0.0003382400000000 ] - [ 0.0000603000000000, -0.0003280300000000, -0.0004654100000000 ] - [ -0.0000467200000000, -0.0003536500000000, -0.0003507300000000 ] - [ -0.0052107400000000, -0.0039483300000000, -0.0010726900000000 ] - [ 0.0004597000000000, 0.0005045200000000, 0.0007672800000000 ] - [ -0.0000257500000000, 0.0003925700000000, 0.0004273000000000 ] - [ 0.0000292200000000, 0.0004572400000000, 0.0005016400000000 ] - [ 0.0001202700000000, 0.0003968900000000, 0.0004627600000000 ] - [ 0.0000001200000000, 0.0003671800000000, 0.0004159700000000 ] - [ -0.0003954800000000, -0.0035243400000000, 0.0046199500000000 ] - [ -0.0000607500000000, 0.0005052600000000, -0.0004189800000000 ] - [ -0.0001487300000000, 0.0003913500000000, -0.0004713900000000 ] - [ -0.0002339900000000, 0.0004501400000000, -0.0008381800000000 ] - [ 0.0000058300000000, 0.0003999900000000, -0.0004535400000000 ] - [ -0.0001651500000000, 0.0003557100000000, -0.0005465000000000 ] - [ -0.0001133600000000, -0.0004573900000000, 0.0002952400000000 ] - [ 0.0001661700000000, -0.0006899900000000, 0.0001989700000000 ] - [ -0.0000779200000000, -0.0003312900000000, 0.0004605700000000 ] - [ -0.0003870900000000, -0.0004810200000000, 0.0007622200000000 ] - [ 0.0001590300000000, -0.0004630500000000, 0.0005083700000000 ] - [ -0.0001006800000000, -0.0003255600000000, 0.0004779100000000 ] - [ 0.0001451300000000, 0.0001437300000000, 0.0003135300000000 ] - [ -0.0002772900000000, -0.0005594700000000, 0.0008063400000000 ] - [ -0.0001077900000000, 0.0002731400000000, 0.0004695700000000 ] - [ 0.0000134800000000, 0.0002547800000000, 0.0004107400000000 ] - [ -0.0000368600000000, 0.0001969800000000, 0.0004069200000000 ] - [ -0.0000910100000000, 0.0002915000000000, 0.0004622100000000 ] - [ 0.0009439600000000, -0.0029432700000000, 0.0009956400000000 ] - [ -0.0002432500000000, -0.0004455000000000, -0.0004581700000000 ] - [ -0.0000285100000000, -0.0003267100000000, -0.0004313500000000 ] - [ 0.0000007900000000, -0.0004721000000000, -0.0005747200000000 ] - [ -0.0001929100000000, -0.0003395500000000, -0.0006275400000000 ] - [ -0.0000415900000000, -0.0003259500000000, -0.0004312200000000 ] - [ 0.0003175100000000, -0.0003825600000000, 0.0007654000000000 ] - [ 0.0000012000000000, -0.0004257900000000, 0.0005821600000000 ] - [ 0.0000157100000000, -0.0003343700000000, 0.0004317500000000 ] - [ 0.0002423900000000, -0.0003972200000000, 0.0003566800000000 ] - [ -0.0008829000000000, -0.0005088500000000, -0.0005641100000000 ] - [ -0.0000005900000000, -0.0003251500000000, 0.0004123300000000 ] - [ 0.0003537600000000, -0.0005333900000000, -0.0007953300000000 ] - [ -0.0000582100000000, 0.0002467200000000, -0.0003882300000000 ] - [ 0.0000846300000000, 0.0002393000000000, -0.0004642800000000 ] - [ -0.0000003500000000, 0.0001498200000000, -0.0003196400000000 ] - [ -0.0000176800000000, 0.0002861200000000, -0.0004016800000000 ] - [ 0.0000825500000000, 0.0002597500000000, -0.0004426300000000 ] - [ 0.0257697000000000, 0.0355694100000000, -0.0090598700000000 ] - [ -0.0004606100000000, -0.0007152400000000, -0.0003150800000000 ] - [ -0.0004373400000000, -0.0007126500000000, -0.0003076500000000 ] - [ -0.0002650500000000, -0.0004965900000000, -0.0003874700000000 ] - [ -0.0003682100000000, -0.0007863200000000, -0.0003624900000000 ] - [ -0.0004050400000000, -0.0007848800000000, -0.0003150300000000 ] - [ -0.0004121100000000, 0.0004752700000000, 0.0001697000000000 ] - [ -0.0000834900000000, 0.0004747300000000, 0.0004010800000000 ] - [ -0.0004338700000000, 0.0008286500000000, 0.0003208200000000 ] - [ -0.0003522200000000, 0.0006928000000000, 0.0003784900000000 ] - [ -0.0002706300000000, 0.0006951200000000, 0.0003661700000000 ] - [ -0.0004269000000000, 0.0008414200000000, 0.0003254000000000 ] - [ 0.0002423100000000, 0.0004918700000000, -0.0004804800000000 ] - [ 0.0003806500000000, 0.0007871400000000, -0.0003282700000000 ] - [ 0.0002745300000000, 0.0007361400000000, -0.0004111000000000 ] - [ 0.0004981700000000, 0.0004930500000000, -0.0001817700000000 ] - [ 0.0003671200000000, 0.0007865400000000, -0.0003280400000000 ] - [ 0.0002772100000000, 0.0007347900000000, -0.0003402300000000 ] - [ 0.0005759400000000, -0.0008379800000000, 0.0002267100000000 ] - [ 0.0000389700000000, 0.0000270600000000, 0.0001771000000000 ] - [ 0.0003009100000000, -0.0007875500000000, 0.0003607100000000 ] - [ 0.0003910600000000, -0.0006143000000000, 0.0003005100000000 ] - [ 0.0006005300000000, -0.0003785500000000, 0.0000053800000000 ] - [ 0.0003251100000000, -0.0007985800000000, 0.0003577500000000 ] - [ 0.0019421100000000, 0.0013647900000000, 0.0006635400000000 ] - [ -0.0010105900000000, 0.0009147500000000, 0.0014771500000000 ] - [ 0.0003553900000000, 0.0009053200000000, 0.0003562000000000 ] - [ 0.0006299700000000, 0.0010544400000000, 0.0002657900000000 ] - [ 0.0004495500000000, 0.0010707800000000, 0.0002153400000000 ] - [ 0.0003614700000000, 0.0008943500000000, 0.0003516300000000 ] - [ 0.0006528300000000, -0.0014507700000000, -0.0003260100000000 ] - [ 0.0003972200000000, -0.0009710400000000, -0.0003461000000000 ] - [ 0.0004250100000000, -0.0009998600000000, -0.0003361300000000 ] - [ 0.0004882900000000, -0.0010748100000000, -0.0003338400000000 ] - [ 0.0003938800000000, -0.0009513800000000, -0.0003705100000000 ] - [ 0.0004119900000000, -0.0009404400000000, -0.0003383000000000 ] - [ -0.0004878300000000, -0.0011733800000000, 0.0003826900000000 ] - [ -0.0005168200000000, -0.0011729400000000, 0.0002950200000000 ] - [ -0.0004785500000000, -0.0009503700000000, 0.0003285900000000 ] - [ -0.0003868700000000, -0.0010441800000000, 0.0003942100000000 ] - [ -0.0004253100000000, -0.0010442200000000, 0.0003420400000000 ] - [ -0.0004619600000000, -0.0009311000000000, 0.0003207100000000 ] - [ -0.0006936200000000, 0.0010724100000000, 0.0014329800000000 ] - [ -0.0006288600000000, 0.0009660400000000, -0.0001844900000000 ] - [ -0.0004316400000000, 0.0010120200000000, -0.0003426900000000 ] - [ 0.0000675400000000, 0.0010705300000000, -0.0024204300000000 ] - [ -0.0005800000000000, 0.0010090900000000, -0.0003418700000000 ] - [ -0.0004519000000000, 0.0009693500000000, -0.0003355000000000 ] - [ -0.0000342600000000, -0.0001340300000000, 0.0001281600000000 ] - [ -0.0000983000000000, 0.0004619600000000, -0.0000082800000000 ] - [ 0.0000959900000000, -0.0003037000000000, -0.0000371300000000 ] - [ -0.0000253300000000, -0.0002769900000000, 0.0000219300000000 ] - [ -0.0000129200000000, -0.0000877000000000, -0.0000470100000000 ] - [ 0.0000706300000000, -0.0003418700000000, -0.0000132000000000 ] - [ -0.0011992000000000, 0.0002189300000000, -0.0015251600000000 ] - [ 0.0005894000000000, 0.0007920300000000, -0.0004796800000000 ] - [ 0.0000478500000000, 0.0003945300000000, -0.0000233700000000 ] - [ -0.0007171100000000, 0.0006165600000000, 0.0003980800000000 ] - [ 0.0002741900000000, 0.0000433200000000, 0.0004074800000000 ] - [ 0.0000666500000000, 0.0003854600000000, -0.0000192800000000 ] - [ 0.0001724300000000, 0.0007985600000000, 0.0002022300000000 ] - [ -0.0004847900000000, 0.0012480400000000, 0.0005841200000000 ] - [ 0.0000359700000000, 0.0004865500000000, 0.0000185800000000 ] - [ 0.0001936400000000, 0.0007522700000000, -0.0002579500000000 ] - [ -0.0002217600000000, 0.0007785900000000, -0.0001261100000000 ] - [ 0.0000478900000000, 0.0004868700000000, 0.0000144000000000 ] - [ -0.0196649400000000, -0.0152988400000000, 0.0122316000000000 ] - [ 0.0001096500000000, -0.0010895600000000, -0.0003659500000000 ] - [ 0.0001347400000000, -0.0005714600000000, 0.0000001700000000 ] - [ -0.0000554600000000, -0.0010286800000000, 0.0001577400000000 ] - [ -0.0001104300000000, -0.0005720200000000, 0.0000530700000000 ] - [ 0.0000923100000000, -0.0005639700000000, 0.0000408900000000 ] - [ 0.0000911300000000, 0.0026993400000000, -0.0002417900000000 ] - [ -0.0002438000000000, 0.0008777200000000, -0.0000913700000000 ] - [ 0.0002560700000000, 0.0007705800000000, -0.0000927900000000 ] - [ 0.0000253500000000, 0.0009680100000000, 0.0001058900000000 ] - [ -0.0001911300000000, 0.0007892000000000, 0.0000960900000000 ] - [ 0.0001380900000000, 0.0007101100000000, 0.0000292000000000 ] - [ 0.0007976200000000, -0.0016435200000000, 0.0006995800000000 ] - [ 0.0022539600000000, -0.0053942600000000, -0.0041753000000000 ] - [ 0.0000836400000000, -0.0008344700000000, -0.0000118500000000 ] - [ 0.0002662200000000, -0.0009700100000000, -0.0002452300000000 ] - [ -0.0007643500000000, -0.0018596200000000, -0.0004399100000000 ] - [ 0.0000974700000000, -0.0007795300000000, 0.0000353500000000 ] - [ -0.0003496300000000, 0.0004448500000000, -0.0003497300000000 ] - [ 0.0002018300000000, -0.0001912400000000, -0.0001784700000000 ] - [ 0.0000589800000000, -0.0004934000000000, -0.0000109200000000 ] - [ -0.0002474900000000, -0.0000847600000000, 0.0001562200000000 ] - [ 0.0001401800000000, -0.0001880100000000, 0.0001800100000000 ] - [ 0.0000610500000000, -0.0005213300000000, -0.0000040300000000 ] - [ -0.0003826200000000, 0.0004083100000000, 0.0001964700000000 ] - [ -0.0028228200000000, -0.0050913800000000, -0.0019724100000000 ] - [ 0.0002576700000000, 0.0005791300000000, 0.0000195200000000 ] - [ -0.0001797000000000, 0.0005039800000000, -0.0000614200000000 ] - [ 0.0001680500000000, 0.0005393700000000, -0.0001553700000000 ] - [ 0.0001562700000000, 0.0005924000000000, -0.0000139000000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0003497700000000, 0.0003707000000000, -0.0008713700000000 ] - [ -0.0000137800000000, -0.0002922500000000, -0.0004446100000000 ] - [ 0.0000504000000000, -0.0003393800000000, -0.0005048400000000 ] - [ 0.0000738000000000, -0.0004850000000000, -0.0001486400000000 ] - [ -0.0000126100000000, -0.0003364500000000, -0.0003790500000000 ] - [ -0.0000446800000000, -0.0004295200000000, -0.0003133300000000 ] - [ 0.0002455600000000, 0.0006846600000000, -0.0001231900000000 ] - [ -0.0004952200000000, 0.0004754500000000, -0.0002676700000000 ] - [ -0.0000380500000000, 0.0003220900000000, 0.0003619900000000 ] - [ 0.0002434900000000, 0.0003331300000000, 0.0008672500000000 ] - [ 0.0002074200000000, 0.0003562900000000, 0.0007666700000000 ] - [ 0.0000087700000000, 0.0003311000000000, 0.0004631100000000 ] - [ -0.0005437700000000, -0.0049993900000000, 0.0034197200000000 ] - [ -0.0000421400000000, 0.0002641200000000, -0.0005741800000000 ] - [ -0.0001948000000000, 0.0002937200000000, -0.0005495400000000 ] - [ 0.0005669600000000, 0.0005954600000000, 0.0003538300000000 ] - [ -0.0001763200000000, 0.0003900100000000, -0.0003923400000000 ] - [ -0.0000542800000000, 0.0003304400000000, -0.0004151800000000 ] - [ 0.0000219100000000, -0.0002872100000000, 0.0003883600000000 ] - [ -0.0003089300000000, 0.0008771500000000, 0.0008342500000000 ] - [ -0.0001145100000000, -0.0003105700000000, 0.0004750400000000 ] - [ -0.0002443300000000, -0.0005439800000000, 0.0005592200000000 ] - [ 0.0002057300000000, -0.0005283000000000, 0.0003797100000000 ] - [ -0.0000900500000000, -0.0003371300000000, 0.0004726400000000 ] - [ 0.0000404400000000, 0.0003524900000000, 0.0002980600000000 ] - [ 0.0000821300000000, 0.0005502400000000, 0.0001278900000000 ] - [ -0.0000888400000000, 0.0003189400000000, 0.0004306300000000 ] - [ -0.0001067200000000, 0.0003506100000000, 0.0005587900000000 ] - [ -0.0000635000000000, 0.0002633300000000, 0.0005863900000000 ] - [ -0.0000977000000000, 0.0003302800000000, 0.0005007000000000 ] - [ -0.0000174200000000, -0.0011283000000000, -0.0008625600000000 ] - [ -0.0002545500000000, -0.0005473700000000, -0.0005977400000000 ] - [ -0.0001202000000000, -0.0003215900000000, -0.0005397700000000 ] - [ 0.0001095200000000, 0.0000258400000000, 0.0000966200000000 ] - [ 0.0000031700000000, -0.0003178400000000, -0.0003523100000000 ] - [ -0.0000662000000000, -0.0002918200000000, -0.0003934700000000 ] - [ 0.0003076300000000, -0.0005631300000000, 0.0005778200000000 ] - [ -0.0000134700000000, -0.0005512300000000, 0.0005230200000000 ] - [ 0.0000165500000000, -0.0003432200000000, 0.0004277900000000 ] - [ -0.0001055300000000, 0.0000065800000000, 0.0004453200000000 ] - [ 0.0002342100000000, -0.0002864100000000, 0.0006370100000000 ] - [ -0.0000320700000000, -0.0002921300000000, 0.0004082600000000 ] - [ 0.0000990300000000, 0.0004978700000000, -0.0005387600000000 ] - [ 0.0000496900000000, 0.0003388500000000, -0.0004809900000000 ] - [ -0.0000017900000000, 0.0003887000000000, -0.0004588800000000 ] - [ 0.0000549400000000, 0.0002086900000000, -0.0003582200000000 ] - [ -0.0000122000000000, 0.0003113500000000, -0.0003909700000000 ] - [ 0.0000617700000000, 0.0003213300000000, -0.0004042300000000 ] - [ 0.0241896100000000, 0.0078473300000000, -0.0362146500000000 ] - [ -0.0004658300000000, -0.0009004800000000, -0.0004746700000000 ] - [ -0.0004667700000000, -0.0008901400000000, -0.0004765900000000 ] - [ -0.0004753300000000, -0.0008214300000000, 0.0002662200000000 ] - [ -0.0005304700000000, -0.0008943400000000, -0.0001921000000000 ] - [ -0.0005031900000000, -0.0008465600000000, -0.0001906400000000 ] - [ -0.0004202900000000, 0.0008071900000000, 0.0002160300000000 ] - [ -0.0005209800000000, 0.0010370000000000, 0.0002168500000000 ] - [ -0.0004651800000000, 0.0008875900000000, 0.0003025100000000 ] - [ -0.0003556300000000, 0.0008382500000000, 0.0004529000000000 ] - [ -0.0002916400000000, 0.0008307300000000, 0.0004498400000000 ] - [ -0.0004414200000000, 0.0008833700000000, 0.0003428000000000 ] - [ 0.0005714700000000, 0.0010246400000000, -0.0002706200000000 ] - [ 0.0003398900000000, 0.0008803800000000, -0.0003537600000000 ] - [ 0.0003970400000000, 0.0008690500000000, -0.0003498800000000 ] - [ 0.0004794400000000, 0.0007285600000000, -0.0002708200000000 ] - [ 0.0003885400000000, 0.0008794200000000, -0.0003541100000000 ] - [ 0.0002974300000000, 0.0007940300000000, -0.0003530100000000 ] - [ -0.0030172400000000, -0.0009653200000000, 0.0019795100000000 ] - [ 0.0016915700000000, -0.0010268400000000, 0.0003527300000000 ] - [ 0.0003170500000000, -0.0008467600000000, 0.0003289700000000 ] - [ 0.0006033200000000, -0.0009082000000000, 0.0004983300000000 ] - [ -0.0001176500000000, -0.0012004500000000, 0.0010730700000000 ] - [ 0.0003172400000000, -0.0008527900000000, 0.0003936900000000 ] - [ 0.0019353900000000, 0.0005458900000000, 0.0000146900000000 ] - [ -0.0011342100000000, -0.0002687100000000, 0.0006128000000000 ] - [ 0.0003390700000000, 0.0008510600000000, 0.0003195600000000 ] - [ 0.0001704300000000, 0.0009412500000000, 0.0007143000000000 ] - [ 0.0005040100000000, 0.0009920700000000, 0.0006032600000000 ] - [ 0.0003005400000000, 0.0008558600000000, 0.0004088000000000 ] - [ 0.0004275600000000, -0.0008819700000000, -0.0004690300000000 ] - [ 0.0003485300000000, -0.0008612100000000, -0.0003915300000000 ] - [ 0.0003678200000000, -0.0008712500000000, -0.0003850800000000 ] - [ 0.0004915400000000, -0.0008747200000000, -0.0001928500000000 ] - [ 0.0003831400000000, -0.0008365600000000, -0.0002947100000000 ] - [ 0.0003878800000000, -0.0008693600000000, -0.0003055500000000 ] - [ -0.0004531200000000, -0.0009128500000000, 0.0002906700000000 ] - [ -0.0003334600000000, -0.0008255500000000, 0.0002910600000000 ] - [ -0.0004484800000000, -0.0008791400000000, 0.0003082300000000 ] - [ -0.0003336600000000, -0.0008655000000000, 0.0004022800000000 ] - [ -0.0003864700000000, -0.0008139900000000, 0.0004015800000000 ] - [ -0.0004455700000000, -0.0008862400000000, 0.0003408200000000 ] - [ -0.0004246400000000, -0.0011936900000000, 0.0036170400000000 ] - [ -0.0006659400000000, 0.0008698600000000, -0.0002203500000000 ] - [ -0.0003716500000000, 0.0008671800000000, -0.0003272200000000 ] - [ -0.0008075000000000, 0.0026636300000000, 0.0037081500000000 ] - [ -0.0003170100000000, 0.0008619800000000, -0.0003301200000000 ] - [ -0.0006951600000000, 0.0010279700000000, -0.0002168500000000 ] - [ 0.0000374500000000, -0.0004250900000000, 0.0001510600000000 ] - [ -0.0000882500000000, -0.0005788900000000, 0.0002308800000000 ] - [ 0.0000672700000000, -0.0004482100000000, 0.0000767600000000 ] - [ -0.0000103600000000, -0.0004714600000000, -0.0001328500000000 ] - [ -0.0000742000000000, -0.0003951400000000, -0.0002353900000000 ] - [ 0.0000731600000000, -0.0004267100000000, -0.0000617600000000 ] - [ -0.0013534200000000, 0.0017479400000000, 0.0001790700000000 ] - [ 0.0006697300000000, 0.0009963100000000, -0.0003453100000000 ] - [ 0.0000474500000000, 0.0004750600000000, 0.0000535800000000 ] - [ 0.0009882900000000, -0.0004581400000000, -0.0007966200000000 ] - [ -0.0001426600000000, 0.0004491000000000, -0.0001480400000000 ] - [ 0.0002315100000000, 0.0003131800000000, -0.0001359100000000 ] - [ -0.0000215000000000, 0.0004250700000000, 0.0000998400000000 ] - [ -0.0001113000000000, -0.0000652000000000, 0.0001603000000000 ] - [ 0.0001093600000000, 0.0004128700000000, 0.0000106300000000 ] - [ 0.0001297200000000, 0.0006473000000000, -0.0002006600000000 ] - [ -0.0002304200000000, 0.0006189000000000, -0.0002124900000000 ] - [ 0.0000601000000000, 0.0004253200000000, -0.0000409400000000 ] - [ -0.0185192600000000, -0.0112586400000000, 0.0138252200000000 ] - [ -0.0001318200000000, 0.0000216700000000, 0.0007702000000000 ] - [ 0.0001643500000000, -0.0004495600000000, 0.0001007300000000 ] - [ -0.0003230900000000, -0.0003254900000000, -0.0008261900000000 ] - [ 0.0003801900000000, -0.0007257300000000, -0.0004833900000000 ] - [ 0.0001180800000000, -0.0004234000000000, -0.0001014800000000 ] - [ 0.0000156800000000, 0.0014851200000000, 0.0009786500000000 ] - [ -0.0000042300000000, 0.0005093100000000, 0.0003374600000000 ] - [ 0.0001259800000000, 0.0006873900000000, 0.0000867300000000 ] - [ -0.0001791200000000, 0.0004767900000000, -0.0004295100000000 ] - [ 0.0002164400000000, 0.0004826200000000, -0.0003423000000000 ] - [ 0.0001083400000000, 0.0006563000000000, -0.0000888800000000 ] - [ -0.0002200700000000, -0.0008528600000000, 0.0001943800000000 ] - [ -0.0038486400000000, 0.0020377100000000, 0.0059887400000000 ] - [ 0.0002565400000000, -0.0006798300000000, 0.0000757300000000 ] - [ 0.0005553200000000, -0.0002358400000000, -0.0007301800000000 ] - [ -0.0011762700000000, -0.0004187000000000, -0.0012822100000000 ] - [ 0.0000920900000000, -0.0006124100000000, -0.0000728200000000 ] - [ -0.0001594700000000, -0.0004492800000000, 0.0000943700000000 ] - [ 0.0000295900000000, -0.0005638900000000, 0.0000840100000000 ] - [ 0.0000641200000000, -0.0006384100000000, 0.0000301800000000 ] - [ -0.0000069400000000, -0.0008321800000000, -0.0001512500000000 ] - [ -0.0000515900000000, -0.0006950300000000, -0.0000871000000000 ] - [ 0.0001078900000000, -0.0006593400000000, -0.0000487700000000 ] - [ 0.0003822600000000, 0.0001291700000000, 0.0007093900000000 ] - [ 0.0012770800000000, 0.0038687400000000, 0.0032765800000000 ] - [ 0.0001422500000000, 0.0006310700000000, 0.0001739500000000 ] - [ -0.0000789200000000, 0.0005988700000000, -0.0003789400000000 ] - [ 0.0000965200000000, 0.0011393700000000, -0.0010782200000000 ] - [ 0.0001455600000000, 0.0007068200000000, -0.0001480300000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0002601900000000, -0.0010316900000000, -0.0000119300000000 ] - [ 0.0001132300000000, -0.0003735700000000, -0.0004503000000000 ] - [ 0.0000473200000000, -0.0003210300000000, -0.0003853500000000 ] - [ 0.0000230800000000, -0.0001791800000000, -0.0007468200000000 ] - [ 0.0001088500000000, -0.0003239200000000, -0.0005112600000000 ] - [ 0.0001351600000000, -0.0002261200000000, -0.0005714700000000 ] - [ -0.0001240900000000, 0.0000094800000000, 0.0010345600000000 ] - [ 0.0005945600000000, 0.0001892800000000, 0.0011673500000000 ] - [ 0.0001318600000000, 0.0003347300000000, 0.0005261500000000 ] - [ -0.0001488700000000, 0.0003299400000000, 0.0000234200000000 ] - [ -0.0001078400000000, 0.0003084500000000, 0.0001279500000000 ] - [ 0.0000889700000000, 0.0003322700000000, 0.0004312100000000 ] - [ 0.0004460600000000, 0.0056069500000000, -0.0042813000000000 ] - [ -0.0000545200000000, 0.0004003800000000, -0.0003176000000000 ] - [ 0.0001020300000000, 0.0003641000000000, -0.0003369500000000 ] - [ -0.0006683400000000, 0.0000656800000000, -0.0012482000000000 ] - [ 0.0000796500000000, 0.0002745400000000, -0.0005028500000000 ] - [ -0.0000428400000000, 0.0003333300000000, -0.0004771800000000 ] - [ -0.0001182900000000, -0.0003732000000000, 0.0005057500000000 ] - [ 0.0002162500000000, -0.0015524900000000, 0.0000524500000000 ] - [ 0.0000175300000000, -0.0003548400000000, 0.0004209600000000 ] - [ 0.0001526800000000, -0.0001108800000000, 0.0003239100000000 ] - [ -0.0003038900000000, -0.0001345400000000, 0.0005135200000000 ] - [ -0.0000040800000000, -0.0003231900000000, 0.0004181000000000 ] - [ -0.0001368200000000, 0.0003102100000000, 0.0005950000000000 ] - [ -0.0001836100000000, 0.0001146700000000, 0.0007711500000000 ] - [ -0.0000037600000000, 0.0003409000000000, 0.0004588200000000 ] - [ 0.0000068800000000, 0.0003158000000000, 0.0003382000000000 ] - [ -0.0000317800000000, 0.0003995100000000, 0.0003056200000000 ] - [ -0.0000013100000000, 0.0003386000000000, 0.0003977200000000 ] - [ -0.0000759100000000, 0.0004658500000000, -0.0000185800000000 ] - [ 0.0001619600000000, -0.0001092200000000, -0.0002879700000000 ] - [ 0.0000203600000000, -0.0003458900000000, -0.0003578800000000 ] - [ -0.0002097700000000, -0.0006883300000000, -0.0009910100000000 ] - [ -0.0001023300000000, -0.0003471800000000, -0.0005423700000000 ] - [ -0.0000280200000000, -0.0003679400000000, -0.0004961000000000 ] - [ -0.0002134200000000, -0.0000959500000000, 0.0003136700000000 ] - [ 0.0001065300000000, -0.0001056000000000, 0.0003654300000000 ] - [ 0.0000843500000000, -0.0003239200000000, 0.0004711500000000 ] - [ 0.0002038700000000, -0.0006734100000000, 0.0004488700000000 ] - [ -0.0001407300000000, -0.0003795400000000, 0.0002536800000000 ] - [ 0.0001271800000000, -0.0003678400000000, 0.0004821500000000 ] - [ 0.0000010900000000, 0.0001640000000000, -0.0003592400000000 ] - [ 0.0000446200000000, 0.0003200300000000, -0.0004063300000000 ] - [ 0.0000983700000000, 0.0002745200000000, -0.0004328200000000 ] - [ 0.0000406500000000, 0.0004542700000000, -0.0005318800000000 ] - [ 0.0001123400000000, 0.0003565200000000, -0.0005068900000000 ] - [ 0.0000370800000000, 0.0003447000000000, -0.0004913400000000 ] - [ -0.0246785300000000, -0.0091743000000000, 0.0355500400000000 ] - [ -0.0003306800000000, -0.0008370800000000, -0.0002018400000000 ] - [ -0.0003218500000000, -0.0008427100000000, -0.0002052500000000 ] - [ -0.0003224400000000, -0.0009162300000000, -0.0009461200000000 ] - [ -0.0002680400000000, -0.0008445300000000, -0.0004853200000000 ] - [ -0.0002951800000000, -0.0008929700000000, -0.0004862600000000 ] - [ -0.0003761700000000, 0.0009305500000000, 0.0004637000000000 ] - [ -0.0002731300000000, 0.0006971200000000, 0.0004650100000000 ] - [ -0.0003334700000000, 0.0008529600000000, 0.0003745100000000 ] - [ -0.0004336000000000, 0.0008919200000000, 0.0002304900000000 ] - [ -0.0005065200000000, 0.0009070000000000, 0.0002269100000000 ] - [ -0.0003531000000000, 0.0008518900000000, 0.0003370300000000 ] - [ 0.0002212600000000, 0.0007093600000000, -0.0004076900000000 ] - [ 0.0004610100000000, 0.0008577500000000, -0.0003210100000000 ] - [ 0.0003994800000000, 0.0008678600000000, -0.0003279300000000 ] - [ 0.0003178700000000, 0.0010096400000000, -0.0004075600000000 ] - [ 0.0004069300000000, 0.0008569200000000, -0.0003246600000000 ] - [ 0.0004907200000000, 0.0009376700000000, -0.0003307600000000 ] - [ 0.0037891400000000, -0.0007630000000000, -0.0012944100000000 ] - [ -0.0008897800000000, -0.0007068700000000, 0.0003260600000000 ] - [ 0.0004737300000000, -0.0008874800000000, 0.0003544300000000 ] - [ 0.0001907400000000, -0.0008289200000000, 0.0001820700000000 ] - [ 0.0009210600000000, -0.0005363600000000, -0.0004013000000000 ] - [ 0.0004818000000000, -0.0008862800000000, 0.0002845100000000 ] - [ -0.0011462200000000, 0.0011889900000000, 0.0006749300000000 ] - [ 0.0019405800000000, 0.0020111800000000, 0.0000691200000000 ] - [ 0.0004648700000000, 0.0008898600000000, 0.0003554700000000 ] - [ 0.0006290400000000, 0.0007983200000000, -0.0000402300000000 ] - [ 0.0002962900000000, 0.0007463000000000, 0.0000710600000000 ] - [ 0.0004937900000000, 0.0008787000000000, 0.0002722800000000 ] - [ 0.0003709800000000, -0.0008589000000000, -0.0002054500000000 ] - [ 0.0004443900000000, -0.0008730300000000, -0.0002879000000000 ] - [ 0.0004294900000000, -0.0008653800000000, -0.0002912700000000 ] - [ 0.0003037600000000, -0.0008625800000000, -0.0004854200000000 ] - [ 0.0004201900000000, -0.0009050500000000, -0.0003788600000000 ] - [ 0.0004115300000000, -0.0008706300000000, -0.0003691600000000 ] - [ -0.0003438200000000, -0.0008253800000000, 0.0003856800000000 ] - [ -0.0004674900000000, -0.0009141400000000, 0.0003854100000000 ] - [ -0.0003435000000000, -0.0008552900000000, 0.0003735200000000 ] - [ -0.0004665700000000, -0.0008740700000000, 0.0002743500000000 ] - [ -0.0004093800000000, -0.0009243100000000, 0.0002776900000000 ] - [ -0.0003558700000000, -0.0008533300000000, 0.0003341500000000 ] - [ -0.0003640500000000, 0.0029724100000000, -0.0043907400000000 ] - [ -0.0001229800000000, 0.0008631000000000, -0.0004629200000000 ] - [ -0.0004307500000000, 0.0008725400000000, -0.0003452200000000 ] - [ -0.0000009700000000, -0.0008853600000000, -0.0042958800000000 ] - [ -0.0004828100000000, 0.0008770100000000, -0.0003466800000000 ] - [ -0.0000958800000000, 0.0007073200000000, -0.0004632900000000 ] - [ -0.0000373100000000, -0.0004578400000000, -0.0001502600000000 ] - [ 0.0000883800000000, -0.0003033500000000, -0.0002303000000000 ] - [ -0.0000680200000000, -0.0004346200000000, -0.0000750500000000 ] - [ 0.0000101700000000, -0.0004126500000000, 0.0001331600000000 ] - [ 0.0000756000000000, -0.0004894300000000, 0.0002372300000000 ] - [ -0.0000742400000000, -0.0004575900000000, 0.0000628100000000 ] - [ 0.0013615600000000, -0.0008674800000000, -0.0001919600000000 ] - [ -0.0006735500000000, -0.0001190200000000, 0.0003478800000000 ] - [ -0.0000472700000000, 0.0004084200000000, -0.0000531800000000 ] - [ -0.0009801000000000, 0.0013398800000000, 0.0008004700000000 ] - [ 0.0001411600000000, 0.0004320400000000, 0.0001506500000000 ] - [ -0.0002318900000000, 0.0005708500000000, 0.0001378500000000 ] - [ 0.0000214300000000, 0.0004557600000000, -0.0001025000000000 ] - [ 0.0001147800000000, 0.0009529400000000, -0.0001663300000000 ] - [ -0.0001105200000000, 0.0004703600000000, -0.0000100400000000 ] - [ -0.0001292400000000, 0.0002337500000000, 0.0002022600000000 ] - [ 0.0002292100000000, 0.0002654900000000, 0.0002131400000000 ] - [ -0.0000610400000000, 0.0004581700000000, 0.0000417400000000 ] - [ 0.0179866600000000, 0.0100157700000000, -0.0137523200000000 ] - [ 0.0001348400000000, -0.0009072000000000, -0.0007745700000000 ] - [ -0.0001655700000000, -0.0004332200000000, -0.0000997300000000 ] - [ 0.0003273700000000, -0.0005579100000000, 0.0008298800000000 ] - [ -0.0003849600000000, -0.0001571300000000, 0.0004871200000000 ] - [ -0.0001188500000000, -0.0004593600000000, 0.0001021100000000 ] - [ -0.0000118100000000, -0.0002117600000000, -0.0009749000000000 ] - [ 0.0000044500000000, 0.0007718300000000, -0.0003390300000000 ] - [ -0.0001283900000000, 0.0005918700000000, -0.0000838900000000 ] - [ 0.0001817700000000, 0.0008044300000000, 0.0004313300000000 ] - [ -0.0002193600000000, 0.0008020800000000, 0.0003460800000000 ] - [ -0.0001089300000000, 0.0006250000000000, 0.0000891300000000 ] - [ 0.0002147000000000, -0.0004248900000000, -0.0002005700000000 ] - [ 0.0040353100000000, -0.0034590300000000, -0.0061951500000000 ] - [ -0.0002592400000000, -0.0006011800000000, -0.0000767100000000 ] - [ -0.0005565200000000, -0.0010443700000000, 0.0007327500000000 ] - [ 0.0011775400000000, -0.0008612300000000, 0.0012894300000000 ] - [ -0.0000931700000000, -0.0006688300000000, 0.0000743500000000 ] - [ 0.0001610100000000, -0.0008311800000000, -0.0000964000000000 ] - [ -0.0000304800000000, -0.0007165500000000, -0.0000851600000000 ] - [ -0.0000645700000000, -0.0006437300000000, -0.0000303300000000 ] - [ 0.0000072100000000, -0.0004493000000000, 0.0001549000000000 ] - [ 0.0000515700000000, -0.0005873100000000, 0.0000889000000000 ] - [ -0.0001082900000000, -0.0006199100000000, 0.0000491100000000 ] - [ -0.0003847300000000, 0.0011524600000000, -0.0007079100000000 ] - [ -0.0012540900000000, -0.0025507200000000, -0.0032954300000000 ] - [ -0.0001438100000000, 0.0006500400000000, -0.0001731500000000 ] - [ 0.0000794700000000, 0.0006841900000000, 0.0003792600000000 ] - [ -0.0000990700000000, 0.0001375100000000, 0.0010846300000000 ] - [ -0.0001471700000000, 0.0005724400000000, 0.0001502000000000 ]- atom: 97 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0004240400000000, -0.0005765500000000, -0.0000041000000000 ] - [ -0.0003392600000000, -0.0001075100000000, -0.0002858000000000 ] - [ 0.0010498400000000, 0.0004610800000000, -0.0011023500000000 ] - [ -0.0000595700000000, -0.0005715800000000, -0.0005811500000000 ] - [ -0.0002110900000000, -0.0002616400000000, -0.0002555000000000 ] - [ 0.0005691200000000, -0.0001336000000000, -0.0004943500000000 ] - [ 0.0004061800000000, -0.0000454900000000, 0.0007335700000000 ] - [ -0.0002184000000000, 0.0003229900000000, 0.0003294200000000 ] - [ -0.0000140300000000, 0.0007678900000000, 0.0003059600000000 ] - [ 0.0001958800000000, 0.0002118200000000, 0.0004739500000000 ] - [ -0.0001891400000000, 0.0003256600000000, 0.0003095100000000 ] - [ 0.0000951400000000, 0.0004133400000000, 0.0004455600000000 ] - [ -0.0001085000000000, -0.0001087300000000, -0.0005693700000000 ] - [ -0.0003127400000000, 0.0003362200000000, -0.0005457900000000 ] - [ 0.0003120000000000, 0.0007047400000000, -0.0001414700000000 ] - [ 0.0000006100000000, 0.0002459200000000, -0.0004297800000000 ] - [ -0.0002836200000000, 0.0003335300000000, -0.0005657600000000 ] - [ 0.0001014200000000, 0.0004474000000000, -0.0004014500000000 ] - [ 0.0004750200000000, -0.0005272900000000, 0.0003817800000000 ] - [ -0.0003052400000000, -0.0003983000000000, 0.0006197200000000 ] - [ -0.0001533200000000, -0.0000880000000000, 0.0002937400000000 ] - [ 0.0009552300000000, -0.0011223700000000, -0.0002274000000000 ] - [ -0.0004327800000000, -0.0005517600000000, 0.0005891400000000 ] - [ -0.0005184100000000, -0.0000836100000000, 0.0008711400000000 ] - [ 0.0101582500000000, -0.0112470500000000, -0.0143334000000000 ] - [ -0.0005274100000000, 0.0004678600000000, 0.0007029000000000 ] - [ -0.0006341100000000, -0.0000027400000000, 0.0006000300000000 ] - [ 0.0006385800000000, 0.0005395000000000, 0.0001679400000000 ] - [ -0.0003179600000000, 0.0003698600000000, 0.0005467900000000 ] - [ -0.0004016400000000, 0.0002032000000000, 0.0007062300000000 ] - [ -0.0003094900000000, 0.0001931700000000, -0.0003116600000000 ] - [ -0.0003956500000000, -0.0003541800000000, -0.0006183300000000 ] - [ 0.0003374400000000, -0.0012055000000000, -0.0008182800000000 ] - [ -0.0001945100000000, 0.0001676300000000, -0.0007230400000000 ] - [ -0.0003130900000000, -0.0003314800000000, -0.0005606700000000 ] - [ 0.0001038500000000, -0.0007801400000000, 0.0001668600000000 ] - [ 0.0001987500000000, 0.0001196300000000, 0.0010410400000000 ] - [ -0.0002186200000000, -0.0003285300000000, 0.0003146600000000 ] - [ -0.0000997700000000, -0.0008281000000000, 0.0001528300000000 ] - [ 0.0004299900000000, 0.0005501400000000, 0.0000535200000000 ] - [ -0.0003013000000000, -0.0003057300000000, 0.0002568700000000 ] - [ -0.0002173200000000, -0.0008528700000000, 0.0005619800000000 ] - [ -0.0005410400000000, 0.0006620300000000, -0.0002759300000000 ] - [ -0.0004327600000000, 0.0001918200000000, -0.0001728700000000 ] - [ 0.0103027100000000, 0.0116685300000000, -0.0149522900000000 ] - [ -0.0003075700000000, 0.0004558500000000, -0.0001687900000000 ] - [ -0.0002239100000000, 0.0002889500000000, -0.0003282600000000 ] - [ 0.0007327100000000, 0.0001195900000000, -0.0007070700000000 ] - [ -0.0004495900000000, -0.0008332900000000, -0.0003008000000000 ] - [ -0.0006840200000000, -0.0009652300000000, -0.0002703500000000 ] - [ -0.0000740600000000, -0.0007705100000000, -0.0004265300000000 ] - [ -0.0003965500000000, -0.0008428400000000, -0.0003483200000000 ] - [ -0.0006420800000000, -0.0009394900000000, -0.0002646600000000 ] - [ -0.0001559300000000, -0.0008549700000000, -0.0004130400000000 ] - [ 0.0014480400000000, -0.0003389000000000, 0.0016975700000000 ] - [ -0.0008476000000000, 0.0009153800000000, 0.0002910200000000 ] - [ -0.0016404800000000, 0.0014603700000000, -0.0003348500000000 ] - [ 0.0002447200000000, 0.0001491800000000, -0.0006466000000000 ] - [ -0.0008952800000000, 0.0009353600000000, 0.0001065900000000 ] - [ -0.0006366100000000, 0.0011442300000000, 0.0004796800000000 ] - [ 0.0001639100000000, 0.0005913600000000, -0.0001963400000000 ] - [ -0.0000955800000000, 0.0007999400000000, -0.0005700400000000 ] - [ 0.0010462100000000, 0.0015859000000000, -0.0013217700000000 ] - [ -0.0008354500000000, 0.0002772700000000, -0.0010086100000000 ] - [ -0.0000468600000000, 0.0008197800000000, -0.0003854100000000 ] - [ 0.0022442400000000, 0.0020699500000000, 0.0010174600000000 ] - [ 0.0007269300000000, -0.0009662600000000, 0.0002501400000000 ] - [ 0.0001164500000000, -0.0007711300000000, 0.0004060500000000 ] - [ 0.0003508500000000, -0.0009032600000000, 0.0003755900000000 ] - [ 0.0006448300000000, -0.0008818900000000, 0.0002631700000000 ] - [ 0.0001584000000000, -0.0007969500000000, 0.0004118300000000 ] - [ 0.0004042000000000, -0.0008938100000000, 0.0003280100000000 ] - [ 0.0008054800000000, 0.0013516000000000, 0.0002249300000000 ] - [ 0.0001042500000000, 0.0008314900000000, 0.0004481700000000 ] - [ 0.0002676300000000, 0.0006962300000000, 0.0003167500000000 ] - [ 0.0008069500000000, 0.0010896400000000, 0.0001080100000000 ] - [ 0.0001537900000000, 0.0008193100000000, 0.0003986200000000 ] - [ 0.0002377400000000, 0.0006743100000000, 0.0004676300000000 ] - [ -0.0006461800000000, -0.0007599200000000, -0.0002050700000000 ] - [ -0.0002175900000000, -0.0007324600000000, -0.0005028900000000 ] - [ 0.0272638800000000, -0.0197916600000000, 0.0174818500000000 ] - [ 0.0000720200000000, -0.0009783500000000, -0.0007208700000000 ] - [ 0.0000318500000000, -0.0007753000000000, -0.0004565300000000 ] - [ 0.0009970300000000, -0.0009238400000000, -0.0000130500000000 ] - [ 0.0273801100000000, 0.0189443600000000, 0.0190318500000000 ] - [ -0.0010188500000000, -0.0010045200000000, 0.0001727100000000 ] - [ -0.0014427200000000, -0.0009775600000000, 0.0004712700000000 ] - [ 0.0001965700000000, -0.0008124200000000, 0.0006634400000000 ] - [ -0.0007686000000000, -0.0009611200000000, 0.0002197900000000 ] - [ -0.0007283300000000, -0.0007582700000000, -0.0000446600000000 ] - [ -0.0005624300000000, 0.0010612600000000, -0.0002087900000000 ] - [ -0.0006469700000000, 0.0009166100000000, -0.0002776500000000 ] - [ 0.0000057200000000, 0.0006468400000000, -0.0005674900000000 ] - [ -0.0005336200000000, 0.0010401500000000, -0.0003597300000000 ] - [ -0.0006964100000000, 0.0009043700000000, -0.0002282000000000 ] - [ 0.0000047600000000, 0.0003834400000000, -0.0004512000000000 ] - [ -0.0813889100000000, -0.0010600200000000, -0.0104147800000000 ] - [ 0.0013523000000000, -0.0007149700000000, 0.0001302700000000 ] - [ 0.0013472600000000, -0.0001604900000000, 0.0001293100000000 ] - [ -0.0011403800000000, -0.0004374100000000, -0.0000489800000000 ] - [ 0.0005790900000000, -0.0004638400000000, 0.0000464800000000 ] - [ 0.0005792500000000, -0.0004104500000000, 0.0000465800000000 ] - [ 0.0000302400000000, -0.0003570000000000, -0.0003892800000000 ] - [ 0.0004928800000000, 0.0004766500000000, 0.0000366000000000 ] - [ 0.0000302400000000, 0.0010918300000000, 0.0004494000000000 ] - [ 0.0000323700000000, -0.0002208000000000, 0.0004525600000000 ] - [ 0.0004929700000000, 0.0003965200000000, 0.0000368100000000 ] - [ 0.0000323400000000, 0.0012315300000000, -0.0003895300000000 ] - [ -0.0032999200000000, 0.0003329100000000, 0.0002389100000000 ] - [ 0.0005848000000000, 0.0005259000000000, -0.0001857400000000 ] - [ 0.0010723600000000, -0.0002134100000000, 0.0005989000000000 ] - [ -0.0032956700000000, 0.0005411100000000, 0.0002396300000000 ] - [ 0.0010702900000000, 0.0010851000000000, 0.0005972700000000 ] - [ 0.0005846600000000, 0.0003483300000000, -0.0001852800000000 ] - [ -0.0002213600000000, -0.0002036400000000, -0.0000190800000000 ] - [ 0.0004831800000000, -0.0004371900000000, -0.0000257400000000 ] - [ -0.0002212700000000, -0.0006706100000000, -0.0000191900000000 ] - [ -0.0001726200000000, -0.0003585800000000, 0.0000328400000000 ] - [ 0.0004220100000000, -0.0004371900000000, 0.0000143000000000 ] - [ -0.0001725800000000, -0.0005156200000000, 0.0000327300000000 ] - [ 0.0018916500000000, 0.0047206800000000, -0.0015992900000000 ] - [ 0.0009493200000000, 0.0006338200000000, -0.0001255200000000 ] - [ 0.0018895500000000, -0.0034536600000000, -0.0016066400000000 ] - [ -0.0001782800000000, 0.0010646300000000, 0.0003156300000000 ] - [ 0.0007178200000000, 0.0006334500000000, 0.0000555700000000 ] - [ -0.0001788200000000, 0.0002022300000000, 0.0003162300000000 ] - [ -0.0009409400000000, -0.0009472300000000, 0.0000451200000000 ] - [ 0.0003874000000000, -0.0005226800000000, -0.0000849700000000 ] - [ 0.0004119400000000, -0.0008073900000000, 0.0001383400000000 ] - [ -0.0009413400000000, -0.0003199200000000, 0.0000445800000000 ] - [ 0.0004120600000000, -0.0004612900000000, 0.0001383600000000 ] - [ 0.0003874200000000, -0.0007451300000000, -0.0000849500000000 ] - [ 0.0018921000000000, -0.0001539100000000, -0.0027345900000000 ] - [ 0.0009305000000000, -0.0005708500000000, -0.0000389000000000 ] - [ 0.0017185400000000, 0.0016896700000000, 0.0039689200000000 ] - [ 0.0017203000000000, -0.0029489500000000, 0.0039722900000000 ] - [ 0.0009302900000000, -0.0006967600000000, -0.0000382900000000 ] - [ 0.0018938700000000, -0.0011214300000000, -0.0027276900000000 ] - [ -0.0037441400000000, 0.0006379000000000, 0.0026381300000000 ] - [ 0.0007061800000000, 0.0001422000000000, 0.0000795400000000 ] - [ 0.0007060300000000, 0.0011240100000000, 0.0000803400000000 ] - [ -0.0010855600000000, 0.0006340000000000, -0.0003465000000000 ] - [ 0.0004894100000000, 0.0004110600000000, 0.0000153400000000 ] - [ 0.0004900100000000, 0.0008569200000000, 0.0000150100000000 ]- atom: 97 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0002564700000000, -0.0004930500000000, -0.0001311800000000 ] - [ 0.0002070200000000, -0.0005551500000000, -0.0004853800000000 ] - [ -0.0000407300000000, -0.0012544200000000, 0.0000020400000000 ] - [ -0.0000102200000000, -0.0005580100000000, -0.0005498400000000 ] - [ 0.0000624900000000, -0.0003849900000000, -0.0004750800000000 ] - [ 0.0001998500000000, -0.0008164400000000, -0.0008142300000000 ] - [ 0.0000421500000000, -0.0003785300000000, 0.0004739500000000 ] - [ 0.0000532000000000, 0.0001969800000000, 0.0004412600000000 ] - [ 0.0001086700000000, -0.0002783300000000, 0.0004942000000000 ] - [ 0.0000064800000000, 0.0000093100000000, 0.0003690600000000 ] - [ 0.0000251200000000, 0.0002260600000000, 0.0004161000000000 ] - [ 0.0000849200000000, 0.0000748600000000, 0.0004578000000000 ] - [ -0.0001086700000000, -0.0002783300000000, -0.0004942000000000 ] - [ -0.0000532000000000, 0.0001969800000000, -0.0004412600000000 ] - [ -0.0000421500000000, -0.0003785300000000, -0.0004739500000000 ] - [ -0.0000849200000000, 0.0000748600000000, -0.0004578000000000 ] - [ -0.0000251200000000, 0.0002260600000000, -0.0004161000000000 ] - [ -0.0000064800000000, 0.0000093100000000, -0.0003690600000000 ] - [ -0.0001998500000000, -0.0008164400000000, 0.0008142300000000 ] - [ -0.0000624900000000, -0.0003849900000000, 0.0004750800000000 ] - [ 0.0000102200000000, -0.0005580100000000, 0.0005498400000000 ] - [ 0.0000407300000000, -0.0012544200000000, -0.0000020400000000 ] - [ -0.0002070200000000, -0.0005551500000000, 0.0004853800000000 ] - [ 0.0002564700000000, -0.0004930500000000, 0.0001311800000000 ] - [ -0.0110340400000000, 0.0209112200000000, 0.0188541600000000 ] - [ -0.0000189500000000, 0.0006116100000000, 0.0005146900000000 ] - [ 0.0000318000000000, 0.0008132800000000, 0.0003102200000000 ] - [ 0.0002098900000000, 0.0008453200000000, 0.0005344000000000 ] - [ -0.0000094600000000, 0.0004876400000000, 0.0003649100000000 ] - [ -0.0003797400000000, 0.0004421700000000, 0.0007921600000000 ] - [ 0.0008429700000000, -0.0008242200000000, -0.0004401800000000 ] - [ -0.0000792000000000, -0.0002492700000000, -0.0004720100000000 ] - [ -0.0013869700000000, -0.0005514500000000, -0.0018595100000000 ] - [ 0.0001718400000000, 0.0001415700000000, -0.0002518000000000 ] - [ -0.0001040200000000, -0.0002855500000000, -0.0004683300000000 ] - [ -0.0002262400000000, -0.0006643800000000, 0.0001511500000000 ] - [ 0.0002262400000000, -0.0006643800000000, -0.0001511500000000 ] - [ 0.0001040200000000, -0.0002855500000000, 0.0004683300000000 ] - [ -0.0001718400000000, 0.0001415700000000, 0.0002518000000000 ] - [ 0.0013869700000000, -0.0005514500000000, 0.0018595100000000 ] - [ 0.0000792000000000, -0.0002492700000000, 0.0004720100000000 ] - [ -0.0008429700000000, -0.0008242200000000, 0.0004401800000000 ] - [ -0.0000318000000000, 0.0008132800000000, -0.0003102200000000 ] - [ 0.0000189500000000, 0.0006116100000000, -0.0005146900000000 ] - [ 0.0110340400000000, 0.0209112200000000, -0.0188541600000000 ] - [ 0.0003797400000000, 0.0004421700000000, -0.0007921600000000 ] - [ 0.0000094600000000, 0.0004876400000000, -0.0003649100000000 ] - [ -0.0002098900000000, 0.0008453200000000, -0.0005344000000000 ] - [ -0.0003857100000000, -0.0011793400000000, -0.0003189900000000 ] - [ -0.0004765500000000, -0.0010096700000000, -0.0003422200000000 ] - [ -0.0008779700000000, -0.0017778200000000, -0.0004736600000000 ] - [ -0.0003960000000000, -0.0010358500000000, -0.0003655100000000 ] - [ -0.0004736500000000, -0.0009719200000000, -0.0003203900000000 ] - [ -0.0005155700000000, -0.0012266100000000, -0.0002885000000000 ] - [ -0.0011319300000000, 0.0010983100000000, 0.0016480400000000 ] - [ -0.0004563400000000, 0.0009171400000000, 0.0003690100000000 ] - [ 0.0005740600000000, 0.0005172600000000, 0.0008928200000000 ] - [ -0.0006353500000000, 0.0006969100000000, -0.0005630300000000 ] - [ -0.0006186900000000, 0.0009274000000000, 0.0002065700000000 ] - [ -0.0004551400000000, 0.0012704500000000, 0.0003446000000000 ] - [ 0.0004551400000000, 0.0012704500000000, -0.0003446000000000 ] - [ 0.0006186900000000, 0.0009274000000000, -0.0002065700000000 ] - [ 0.0006353500000000, 0.0006969100000000, 0.0005630300000000 ] - [ -0.0005740600000000, 0.0005172600000000, -0.0008928200000000 ] - [ 0.0004563400000000, 0.0009171400000000, -0.0003690100000000 ] - [ 0.0011319300000000, 0.0010983100000000, -0.0016480400000000 ] - [ 0.0008779700000000, -0.0017778200000000, 0.0004736600000000 ] - [ 0.0004765500000000, -0.0010096700000000, 0.0003422200000000 ] - [ 0.0003857100000000, -0.0011793400000000, 0.0003189900000000 ] - [ 0.0005155700000000, -0.0012266100000000, 0.0002885000000000 ] - [ 0.0004736500000000, -0.0009719200000000, 0.0003203900000000 ] - [ 0.0003960000000000, -0.0010358500000000, 0.0003655100000000 ] - [ 0.0006522300000000, 0.0000612100000000, -0.0001731800000000 ] - [ 0.0004687000000000, 0.0008238400000000, 0.0003072500000000 ] - [ 0.0000070200000000, 0.0005120000000000, 0.0003202700000000 ] - [ 0.0003786500000000, 0.0005319300000000, 0.0005118500000000 ] - [ 0.0004184400000000, 0.0008239400000000, 0.0003192900000000 ] - [ 0.0000410400000000, 0.0005573400000000, 0.0005425300000000 ] - [ 0.0000045100000000, -0.0002220200000000, 0.0001284600000000 ] - [ 0.0004682100000000, -0.0007413300000000, -0.0003435900000000 ] - [ -0.0164685900000000, 0.0139709200000000, -0.0111289000000000 ] - [ 0.0001572700000000, -0.0007405200000000, -0.0006199900000000 ] - [ 0.0003598600000000, -0.0007486100000000, -0.0003176100000000 ] - [ 0.0004091900000000, -0.0002829600000000, -0.0002202000000000 ] - [ 0.0164685900000000, 0.0139709200000000, 0.0111289000000000 ] - [ -0.0004682100000000, -0.0007413300000000, 0.0003435900000000 ] - [ -0.0000045100000000, -0.0002220200000000, -0.0001284600000000 ] - [ -0.0004091900000000, -0.0002829600000000, 0.0002202000000000 ] - [ -0.0003598600000000, -0.0007486100000000, 0.0003176100000000 ] - [ -0.0001572700000000, -0.0007405200000000, 0.0006199900000000 ] - [ -0.0000410400000000, 0.0005573400000000, -0.0005425300000000 ] - [ -0.0004184400000000, 0.0008239400000000, -0.0003192900000000 ] - [ -0.0003786500000000, 0.0005319300000000, -0.0005118500000000 ] - [ -0.0000070200000000, 0.0005120000000000, -0.0003202700000000 ] - [ -0.0004687000000000, 0.0008238400000000, -0.0003072500000000 ] - [ -0.0006522300000000, 0.0000612100000000, 0.0001731800000000 ] - [ 0.0000000000000000, -0.0723819500000000, 0.0000000000000000 ] - [ 0.0002775300000000, -0.0009676300000000, -0.0000051100000000 ] - [ -0.0002775300000000, -0.0009676300000000, 0.0000051100000000 ] - [ 0.0000000000000000, -0.0013520100000000, 0.0000000000000000 ] - [ 0.0000267300000000, -0.0009168100000000, 0.0003021100000000 ] - [ -0.0000267300000000, -0.0009168100000000, -0.0003021100000000 ] - [ -0.0006573500000000, 0.0012154400000000, 0.0005360200000000 ] - [ -0.0000400500000000, 0.0004048100000000, -0.0000009700000000 ] - [ 0.0007933500000000, 0.0012126800000000, 0.0010008600000000 ] - [ -0.0007933500000000, 0.0012126800000000, -0.0010008600000000 ] - [ 0.0000400500000000, 0.0004048100000000, 0.0000009700000000 ] - [ 0.0006573500000000, 0.0012154400000000, -0.0005360200000000 ] - [ -0.0001080800000000, 0.0016180900000000, -0.0014368700000000 ] - [ 0.0000891700000000, 0.0003833600000000, -0.0002072900000000 ] - [ -0.0006486800000000, 0.0009179400000000, -0.0004327500000000 ] - [ 0.0001080800000000, 0.0016180900000000, 0.0014368700000000 ] - [ 0.0006486800000000, 0.0009179400000000, 0.0004327500000000 ] - [ -0.0000891700000000, 0.0003833600000000, 0.0002072900000000 ] - [ -0.0002330500000000, 0.0004889000000000, 0.0001412300000000 ] - [ 0.0000000000000000, -0.0002166100000000, 0.0000000000000000 ] - [ 0.0002330500000000, 0.0004889000000000, -0.0001412300000000 ] - [ -0.0000783600000000, 0.0000623200000000, 0.0001239900000000 ] - [ 0.0000000000000000, -0.0002402700000000, 0.0000000000000000 ] - [ 0.0000783600000000, 0.0000623200000000, -0.0001239900000000 ] - [ 0.0023235400000000, 0.0035651500000000, -0.0008262900000000 ] - [ 0.0000000000000000, 0.0006907600000000, 0.0000000000000000 ] - [ -0.0023235400000000, 0.0035651500000000, 0.0008262900000000 ] - [ 0.0003388100000000, 0.0007681700000000, 0.0002664300000000 ] - [ 0.0000000000000000, 0.0007016000000000, 0.0000000000000000 ] - [ -0.0003388100000000, 0.0007681700000000, -0.0002664300000000 ] - [ 0.0001210100000000, 0.0008381900000000, -0.0000016100000000 ] - [ -0.0000729800000000, -0.0001563600000000, -0.0000471100000000 ] - [ 0.0000094100000000, -0.0001375900000000, -0.0000165600000000 ] - [ -0.0001210100000000, 0.0008381900000000, 0.0000016100000000 ] - [ -0.0000094100000000, -0.0001375900000000, 0.0000165600000000 ] - [ 0.0000729800000000, -0.0001563600000000, 0.0000471100000000 ] - [ -0.0025784300000000, -0.0041851300000000, 0.0017887400000000 ] - [ -0.0000865000000000, -0.0009332900000000, -0.0000366700000000 ] - [ -0.0006185200000000, -0.0040973200000000, -0.0020229300000000 ] - [ 0.0006185200000000, -0.0040973200000000, 0.0020229300000000 ] - [ 0.0000865000000000, -0.0009332900000000, 0.0000366700000000 ] - [ 0.0025784300000000, -0.0041851300000000, -0.0017887400000000 ] - [ 0.0000000000000000, 0.0085894700000000, 0.0000000000000000 ] - [ -0.0006065000000000, 0.0006490300000000, -0.0002895000000000 ] - [ 0.0006065000000000, 0.0006490300000000, 0.0002895000000000 ] - [ 0.0000000000000000, 0.0009442100000000, 0.0000000000000000 ] - [ -0.0002733500000000, 0.0006642000000000, 0.0001510300000000 ] - [ 0.0002733500000000, 0.0006642000000000, -0.0001510300000000 ]- atom: 97 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0003511400000000, -0.0001706300000000, -0.0007458300000000 ] - [ -0.0001119400000000, -0.0001086700000000, -0.0003922500000000 ] - [ 0.0001381100000000, 0.0005875600000000, -0.0008770800000000 ] - [ 0.0001054700000000, -0.0001059500000000, -0.0003274300000000 ] - [ 0.0000324100000000, -0.0002785700000000, -0.0004017900000000 ] - [ -0.0001048000000000, 0.0001510100000000, -0.0000649100000000 ] - [ 0.0000526300000000, 0.0010386700000000, 0.0004027800000000 ] - [ 0.0000420500000000, 0.0004638900000000, 0.0004360800000000 ] - [ -0.0000128400000000, 0.0009388900000000, 0.0003832600000000 ] - [ 0.0000887400000000, 0.0006514900000000, 0.0005082900000000 ] - [ 0.0000700400000000, 0.0004344100000000, 0.0004609700000000 ] - [ 0.0000107500000000, 0.0005860100000000, 0.0004198200000000 ] - [ 0.0000128400000000, 0.0009388900000000, -0.0003832600000000 ] - [ -0.0000420500000000, 0.0004638900000000, -0.0004360800000000 ] - [ -0.0000526300000000, 0.0010386700000000, -0.0004027800000000 ] - [ -0.0000107500000000, 0.0005860100000000, -0.0004198200000000 ] - [ -0.0000700400000000, 0.0004344100000000, -0.0004609700000000 ] - [ -0.0000887400000000, 0.0006514900000000, -0.0005082900000000 ] - [ 0.0001048000000000, 0.0001510100000000, 0.0000649100000000 ] - [ -0.0000324100000000, -0.0002785700000000, 0.0004017900000000 ] - [ -0.0001054700000000, -0.0001059500000000, 0.0003274300000000 ] - [ -0.0001381100000000, 0.0005875600000000, 0.0008770800000000 ] - [ 0.0001119400000000, -0.0001086700000000, 0.0003922500000000 ] - [ -0.0003511400000000, -0.0001706300000000, 0.0007458300000000 ] - [ 0.0114100700000000, -0.0206477600000000, -0.0187100500000000 ] - [ -0.0000763300000000, 0.0000496500000000, 0.0003629500000000 ] - [ -0.0001267100000000, -0.0001525000000000, 0.0005672100000000 ] - [ -0.0003050100000000, -0.0001843100000000, 0.0003427900000000 ] - [ -0.0000856400000000, 0.0001729900000000, 0.0005123900000000 ] - [ 0.0002848000000000, 0.0002185100000000, 0.0000850100000000 ] - [ -0.0009365100000000, 0.0001596900000000, -0.0004363500000000 ] - [ -0.0000159200000000, -0.0004146200000000, -0.0004051700000000 ] - [ 0.0012953600000000, -0.0001099800000000, 0.0009875400000000 ] - [ -0.0002679900000000, -0.0008058600000000, -0.0006267400000000 ] - [ 0.0000089000000000, -0.0003783500000000, -0.0004085800000000 ] - [ 0.0001304300000000, -0.0000005500000000, -0.0010269300000000 ] - [ -0.0001304300000000, -0.0000005500000000, 0.0010269300000000 ] - [ -0.0000089000000000, -0.0003783500000000, 0.0004085800000000 ] - [ 0.0002679900000000, -0.0008058600000000, 0.0006267400000000 ] - [ -0.0012953600000000, -0.0001099800000000, -0.0009875400000000 ] - [ 0.0000159200000000, -0.0004146200000000, 0.0004051700000000 ] - [ 0.0009365100000000, 0.0001596900000000, 0.0004363500000000 ] - [ 0.0001267100000000, -0.0001525000000000, -0.0005672100000000 ] - [ 0.0000763300000000, 0.0000496500000000, -0.0003629500000000 ] - [ -0.0114100700000000, -0.0206477600000000, 0.0187100500000000 ] - [ -0.0002848000000000, 0.0002185100000000, -0.0000850100000000 ] - [ 0.0000856400000000, 0.0001729900000000, -0.0005123900000000 ] - [ 0.0003050100000000, -0.0001843100000000, -0.0003427900000000 ] - [ -0.0004186600000000, -0.0005603000000000, -0.0003557700000000 ] - [ -0.0003274800000000, -0.0007301500000000, -0.0003325000000000 ] - [ 0.0000749100000000, 0.0000397800000000, -0.0002010500000000 ] - [ -0.0004084300000000, -0.0007038600000000, -0.0003091600000000 ] - [ -0.0003300700000000, -0.0007675300000000, -0.0003544900000000 ] - [ -0.0002887400000000, -0.0005133700000000, -0.0003863400000000 ] - [ 0.0003217300000000, 0.0006357500000000, -0.0009637800000000 ] - [ -0.0003473300000000, 0.0008184400000000, 0.0003058800000000 ] - [ -0.0013812000000000, 0.0012203100000000, -0.0002197800000000 ] - [ -0.0001707500000000, 0.0010400300000000, 0.0012379800000000 ] - [ -0.0001851700000000, 0.0008090200000000, 0.0004681900000000 ] - [ -0.0003472000000000, 0.0004651800000000, 0.0003301300000000 ] - [ 0.0003472000000000, 0.0004651800000000, -0.0003301300000000 ] - [ 0.0001851700000000, 0.0008090200000000, -0.0004681900000000 ] - [ 0.0001707500000000, 0.0010400300000000, -0.0012379800000000 ] - [ 0.0013812000000000, 0.0012203100000000, 0.0002197800000000 ] - [ 0.0003473300000000, 0.0008184400000000, -0.0003058800000000 ] - [ -0.0003217300000000, 0.0006357500000000, 0.0009637800000000 ] - [ -0.0000749100000000, 0.0000397800000000, 0.0002010500000000 ] - [ 0.0003274800000000, -0.0007301500000000, 0.0003325000000000 ] - [ 0.0004186600000000, -0.0005603000000000, 0.0003557700000000 ] - [ 0.0002887400000000, -0.0005133700000000, 0.0003863400000000 ] - [ 0.0003300700000000, -0.0007675300000000, 0.0003544900000000 ] - [ 0.0004084300000000, -0.0007038600000000, 0.0003091600000000 ] - [ 0.0001508000000000, 0.0016724900000000, 0.0008485600000000 ] - [ 0.0003348200000000, 0.0009116000000000, 0.0003677500000000 ] - [ 0.0007978800000000, 0.0012245100000000, 0.0003545800000000 ] - [ 0.0004258600000000, 0.0012042000000000, 0.0001622700000000 ] - [ 0.0003852400000000, 0.0009116800000000, 0.0003558700000000 ] - [ 0.0007623500000000, 0.0011778700000000, 0.0001327200000000 ] - [ 0.0007990400000000, -0.0015168600000000, -0.0008033200000000 ] - [ 0.0003360400000000, -0.0009980900000000, -0.0003307700000000 ] - [ 0.0167892200000000, -0.0156206500000000, 0.0101421100000000 ] - [ 0.0006463500000000, -0.0009982900000000, -0.0000545600000000 ] - [ 0.0004439200000000, -0.0009903400000000, -0.0003570500000000 ] - [ 0.0003943100000000, -0.0014554800000000, -0.0004554400000000 ] - [ -0.0167892200000000, -0.0156206500000000, -0.0101421100000000 ] - [ -0.0003360400000000, -0.0009980900000000, 0.0003307700000000 ] - [ -0.0007990400000000, -0.0015168600000000, 0.0008033200000000 ] - [ -0.0003943100000000, -0.0014554800000000, 0.0004554400000000 ] - [ -0.0004439200000000, -0.0009903400000000, 0.0003570500000000 ] - [ -0.0006463500000000, -0.0009982900000000, 0.0000545600000000 ] - [ -0.0007623500000000, 0.0011778700000000, -0.0001327200000000 ] - [ -0.0003852400000000, 0.0009116800000000, -0.0003558700000000 ] - [ -0.0004258600000000, 0.0012042000000000, -0.0001622700000000 ] - [ -0.0007978800000000, 0.0012245100000000, -0.0003545800000000 ] - [ -0.0003348200000000, 0.0009116000000000, -0.0003677500000000 ] - [ -0.0001508000000000, 0.0016724900000000, -0.0008485600000000 ] - [ 0.0000000000000000, 0.0724043700000000, 0.0000000000000000 ] - [ -0.0002768300000000, 0.0000918500000000, 0.0000052300000000 ] - [ 0.0002768300000000, 0.0000918500000000, -0.0000052300000000 ] - [ 0.0000000000000000, 0.0004743700000000, 0.0000000000000000 ] - [ -0.0000267200000000, 0.0000407000000000, -0.0003020800000000 ] - [ 0.0000267200000000, 0.0000407000000000, 0.0003020800000000 ] - [ 0.0006552300000000, -0.0003403800000000, -0.0005347300000000 ] - [ 0.0000399500000000, 0.0004674300000000, 0.0000009900000000 ] - [ -0.0007950500000000, -0.0003430900000000, -0.0010039600000000 ] - [ 0.0007950500000000, -0.0003430900000000, 0.0010039600000000 ] - [ -0.0000399500000000, 0.0004674300000000, -0.0000009900000000 ] - [ -0.0006552300000000, -0.0003403800000000, 0.0005347300000000 ] - [ 0.0001000900000000, -0.0007420000000000, 0.0014293400000000 ] - [ -0.0000883900000000, 0.0004892700000000, 0.0002076100000000 ] - [ 0.0006497800000000, -0.0000469800000000, 0.0004339400000000 ] - [ -0.0001000900000000, -0.0007420000000000, -0.0014293400000000 ] - [ -0.0006497800000000, -0.0000469800000000, -0.0004339400000000 ] - [ 0.0000883900000000, 0.0004892700000000, -0.0002076100000000 ] - [ 0.0002341100000000, -0.0013637500000000, -0.0001415300000000 ] - [ 0.0000000000000000, -0.0006588300000000, 0.0000000000000000 ] - [ -0.0002341100000000, -0.0013637500000000, 0.0001415300000000 ] - [ 0.0000786500000000, -0.0009372800000000, -0.0001237800000000 ] - [ 0.0000000000000000, -0.0006347300000000, 0.0000000000000000 ] - [ -0.0000786500000000, -0.0009372800000000, 0.0001237800000000 ] - [ -0.0023158600000000, -0.0023017800000000, 0.0008359500000000 ] - [ 0.0000000000000000, 0.0005746500000000, 0.0000000000000000 ] - [ 0.0023158600000000, -0.0023017800000000, -0.0008359500000000 ] - [ -0.0003375400000000, 0.0004969200000000, -0.0002676400000000 ] - [ 0.0000000000000000, 0.0005636700000000, 0.0000000000000000 ] - [ 0.0003375400000000, 0.0004969200000000, 0.0002676400000000 ] - [ -0.0001201000000000, -0.0021044300000000, 0.0000012800000000 ] - [ 0.0000733000000000, -0.0011120600000000, 0.0000471400000000 ] - [ -0.0000099800000000, -0.0011316800000000, 0.0000163900000000 ] - [ 0.0001201000000000, -0.0021044300000000, -0.0000012800000000 ] - [ 0.0000099800000000, -0.0011316800000000, -0.0000163900000000 ] - [ -0.0000733000000000, -0.0011120600000000, -0.0000471400000000 ] - [ 0.0025749300000000, 0.0029074400000000, -0.0017844100000000 ] - [ 0.0000864800000000, -0.0003356300000000, 0.0000366300000000 ] - [ 0.0006219000000000, 0.0028328000000000, 0.0020267300000000 ] - [ -0.0006219000000000, 0.0028328000000000, -0.0020267300000000 ] - [ -0.0000864800000000, -0.0003356300000000, -0.0000366300000000 ] - [ -0.0025749300000000, 0.0029074400000000, 0.0017844100000000 ] - [ 0.0000000000000000, -0.0073632500000000, 0.0000000000000000 ] - [ 0.0006061700000000, 0.0006172900000000, 0.0002884200000000 ] - [ -0.0006061700000000, 0.0006172900000000, -0.0002884200000000 ] - [ 0.0000000000000000, 0.0003233900000000, 0.0000000000000000 ] - [ 0.0002728600000000, 0.0006025900000000, -0.0001504300000000 ] - [ -0.0002728600000000, 0.0006025900000000, 0.0001504300000000 ]- atom: 97 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0001365900000000, -0.0003395900000000, -0.0001328200000000 ] - [ -0.0001373200000000, -0.0001887500000000, -0.0003532700000000 ] - [ 0.0000452700000000, 0.0004643800000000, -0.0004806800000000 ] - [ 0.0000415200000000, -0.0004686400000000, -0.0006102900000000 ] - [ 0.0000951700000000, -0.0003771200000000, -0.0004644800000000 ] - [ 0.0002608300000000, -0.0007020600000000, -0.0009529800000000 ] - [ 0.0003071900000000, 0.0001650500000000, 0.0008554300000000 ] - [ 0.0000444700000000, 0.0003293300000000, 0.0005008800000000 ] - [ -0.0000052100000000, 0.0005711800000000, 0.0005124200000000 ] - [ -0.0000666000000000, 0.0002672100000000, 0.0001930800000000 ] - [ 0.0000005800000000, 0.0003235300000000, 0.0003673700000000 ] - [ 0.0000513800000000, 0.0003549400000000, 0.0003175800000000 ] - [ -0.0001015500000000, 0.0000914200000000, -0.0003785300000000 ] - [ -0.0000534000000000, 0.0003367800000000, -0.0003923600000000 ] - [ 0.0002112900000000, 0.0004973900000000, -0.0000346900000000 ] - [ -0.0000445200000000, 0.0003069100000000, -0.0005716900000000 ] - [ -0.0000984700000000, 0.0003433600000000, -0.0005273100000000 ] - [ -0.0001624100000000, 0.0003948300000000, -0.0006961000000000 ] - [ 0.0001645700000000, 0.0000354900000000, -0.0000599600000000 ] - [ -0.0000027500000000, -0.0002873400000000, 0.0004271200000000 ] - [ -0.0000550700000000, -0.0001958400000000, 0.0002818100000000 ] - [ -0.0000538400000000, -0.0011293100000000, 0.0004123400000000 ] - [ -0.0002346600000000, -0.0004752400000000, 0.0005383700000000 ] - [ -0.0002334300000000, -0.0003245600000000, 0.0007595600000000 ] - [ -0.0138149900000000, 0.0184943700000000, 0.0239418900000000 ] - [ -0.0000300800000000, 0.0004496600000000, 0.0006117900000000 ] - [ -0.0004299700000000, 0.0001532000000000, 0.0008864700000000 ] - [ 0.0002202700000000, 0.0004124700000000, -0.0006503400000000 ] - [ -0.0000300900000000, 0.0003640400000000, 0.0002998300000000 ] - [ 0.0003813500000000, 0.0003827100000000, -0.0000877400000000 ] - [ 0.0010402700000000, -0.0011092500000000, -0.0003209500000000 ] - [ -0.0000228400000000, -0.0003662300000000, -0.0003982300000000 ] - [ -0.0005822800000000, -0.0012316000000000, -0.0005065800000000 ] - [ -0.0003064300000000, -0.0000316200000000, -0.0008063000000000 ] - [ -0.0000270700000000, -0.0003136600000000, -0.0004605500000000 ] - [ -0.0000463000000000, 0.0001903700000000, -0.0011741200000000 ] - [ 0.0000486700000000, -0.0008512600000000, -0.0002891500000000 ] - [ 0.0000680600000000, -0.0003484200000000, 0.0004282200000000 ] - [ -0.0002068200000000, -0.0006370100000000, 0.0000891700000000 ] - [ -0.0004844800000000, 0.0005667600000000, 0.0003884400000000 ] - [ 0.0000725700000000, -0.0002958400000000, 0.0004907000000000 ] - [ 0.0011342500000000, 0.0004488900000000, 0.0005657300000000 ] - [ -0.0003329500000000, 0.0005111200000000, -0.0000064100000000 ] - [ 0.0000681100000000, 0.0002149000000000, -0.0002805200000000 ] - [ -0.0143269200000000, -0.0186584700000000, 0.0236503600000000 ] - [ 0.0004785600000000, 0.0002831100000000, -0.0009801200000000 ] - [ 0.0000677700000000, 0.0003009900000000, -0.0005933000000000 ] - [ 0.0003204900000000, 0.0002559000000000, -0.0015452600000000 ] - [ -0.0004116900000000, -0.0009996400000000, -0.0001854200000000 ] - [ -0.0004254600000000, -0.0008328400000000, -0.0002603800000000 ] - [ -0.0004710600000000, -0.0008604000000000, -0.0001084700000000 ] - [ -0.0004016100000000, -0.0008920200000000, -0.0004694800000000 ] - [ -0.0003617600000000, -0.0008578400000000, -0.0003985200000000 ] - [ -0.0003169000000000, -0.0008212600000000, -0.0005745300000000 ] - [ 0.0004761500000000, 0.0023900200000000, 0.0005258800000000 ] - [ -0.0003970600000000, 0.0008926700000000, 0.0003927200000000 ] - [ -0.0012832000000000, 0.0013540100000000, -0.0000097800000000 ] - [ -0.0006748300000000, 0.0004714700000000, -0.0004592000000000 ] - [ -0.0006016500000000, 0.0008896400000000, 0.0002023800000000 ] - [ -0.0000275300000000, 0.0004605900000000, 0.0001886400000000 ] - [ 0.0007743700000000, 0.0012794200000000, -0.0004864300000000 ] - [ 0.0002011900000000, 0.0008500900000000, -0.0004730000000000 ] - [ 0.0001306700000000, 0.0012674300000000, -0.0011358600000000 ] - [ -0.0004772400000000, 0.0003882400000000, -0.0006839300000000 ] - [ 0.0004065800000000, 0.0008476100000000, -0.0002826900000000 ] - [ 0.0012849100000000, -0.0006642600000000, -0.0001538500000000 ] - [ 0.0003304600000000, -0.0008787000000000, 0.0005683200000000 ] - [ 0.0003790000000000, -0.0009088800000000, 0.0004138800000000 ] - [ 0.0003894100000000, -0.0007404000000000, 0.0004909500000000 ] - [ 0.0004841300000000, -0.0009186000000000, 0.0001021200000000 ] - [ 0.0004444200000000, -0.0008849200000000, 0.0002749800000000 ] - [ 0.0003996400000000, -0.0008469900000000, 0.0002079300000000 ] - [ 0.0002049700000000, 0.0002861000000000, 0.0005034500000000 ] - [ 0.0004375300000000, 0.0008484100000000, 0.0003522500000000 ] - [ 0.0001053600000000, 0.0006694800000000, 0.0004379700000000 ] - [ 0.0004261200000000, 0.0009959400000000, 0.0001254600000000 ] - [ 0.0004037900000000, 0.0008553300000000, 0.0002969500000000 ] - [ 0.0006788800000000, 0.0011266700000000, 0.0001391300000000 ] - [ 0.0004579400000000, -0.0005067100000000, 0.0004368900000000 ] - [ 0.0003228400000000, -0.0008688300000000, -0.0002377000000000 ] - [ 0.0178872000000000, -0.0127456800000000, 0.0134270500000000 ] - [ 0.0001076400000000, -0.0009237100000000, -0.0008219000000000 ] - [ 0.0004081600000000, -0.0009116000000000, -0.0004377700000000 ] - [ 0.0002116600000000, -0.0010291300000000, -0.0011638800000000 ] - [ 0.0175484000000000, 0.0113241100000000, 0.0141497600000000 ] - [ -0.0004811200000000, -0.0008718700000000, 0.0004372600000000 ] - [ -0.0003440500000000, -0.0012340300000000, 0.0011126600000000 ] - [ -0.0005948000000000, -0.0007132300000000, -0.0004893400000000 ] - [ -0.0003966100000000, -0.0008297300000000, 0.0002368700000000 ] - [ -0.0006961500000000, -0.0008174000000000, -0.0001473300000000 ] - [ -0.0001198100000000, 0.0006108600000000, -0.0005392500000000 ] - [ -0.0003946000000000, 0.0008815000000000, -0.0003816000000000 ] - [ -0.0003806200000000, 0.0007468500000000, -0.0005468900000000 ] - [ -0.0007019600000000, 0.0010734900000000, -0.0002353200000000 ] - [ -0.0003613400000000, 0.0008885300000000, -0.0003265400000000 ] - [ -0.0005933800000000, 0.0014510700000000, -0.0001750600000000 ] - [ -0.0104072300000000, 0.0000853900000000, -0.0760717300000000 ] - [ 0.0001335600000000, -0.0004377700000000, -0.0004674000000000 ] - [ 0.0001335800000000, -0.0004478600000000, -0.0004676100000000 ] - [ -0.0000490900000000, -0.0004428200000000, 0.0018465900000000 ] - [ 0.0000468700000000, -0.0007450500000000, 0.0004901500000000 ] - [ 0.0000462400000000, -0.0001406900000000, 0.0004903600000000 ] - [ -0.0004517700000000, 0.0014452100000000, 0.0005557700000000 ] - [ -0.0000369100000000, 0.0004403100000000, 0.0000017800000000 ] - [ 0.0003896300000000, 0.0009772100000000, 0.0005549500000000 ] - [ 0.0003894200000000, -0.0000935500000000, 0.0005554200000000 ] - [ -0.0000376500000000, 0.0004429700000000, 0.0000011300000000 ] - [ -0.0004498100000000, -0.0005587800000000, 0.0005556500000000 ] - [ 0.0002345300000000, -0.0009876400000000, 0.0013087400000000 ] - [ -0.0001848500000000, 0.0002355100000000, -0.0002246400000000 ] - [ 0.0005986900000000, 0.0000077400000000, 0.0003912700000000 ] - [ 0.0002451600000000, 0.0018790000000000, 0.0013136800000000 ] - [ 0.0005964600000000, 0.0008746100000000, 0.0003885600000000 ] - [ -0.0001860400000000, 0.0006497900000000, -0.0002245900000000 ] - [ 0.0000194700000000, -0.0003006900000000, -0.0005048500000000 ] - [ 0.0000255400000000, -0.0004424400000000, -0.0000984900000000 ] - [ 0.0000192400000000, -0.0005831100000000, -0.0005044500000000 ] - [ -0.0000329000000000, -0.0003181300000000, 0.0003706600000000 ] - [ -0.0000145200000000, -0.0004429200000000, 0.0001442200000000 ] - [ -0.0000331400000000, -0.0005655100000000, 0.0003708700000000 ] - [ 0.0008732300000000, 0.0026135700000000, -0.0027498200000000 ] - [ 0.0001910500000000, 0.0006407700000000, -0.0002330200000000 ] - [ 0.0008731900000000, -0.0013368300000000, -0.0027594800000000 ] - [ -0.0000440000000000, 0.0007252200000000, 0.0009928600000000 ] - [ 0.0000664400000000, 0.0006408800000000, 0.0002342300000000 ] - [ -0.0000456000000000, 0.0005554500000000, 0.0009942100000000 ] - [ -0.0000144700000000, -0.0008040400000000, 0.0001307100000000 ] - [ -0.0000901900000000, -0.0004774000000000, -0.0000464000000000 ] - [ 0.0001382400000000, -0.0007364400000000, 0.0000771000000000 ] - [ -0.0000140800000000, -0.0004751400000000, 0.0001292200000000 ] - [ 0.0001392400000000, -0.0005443000000000, 0.0000771600000000 ] - [ -0.0000910500000000, -0.0008034100000000, -0.0000471200000000 ] - [ -0.0038261300000000, -0.0020328000000000, 0.0027911600000000 ] - [ 0.0000325500000000, -0.0006040900000000, 0.0000105200000000 ] - [ 0.0026131200000000, 0.0004850500000000, 0.0026476000000000 ] - [ 0.0026201600000000, -0.0017583700000000, 0.0026437400000000 ] - [ 0.0000325300000000, -0.0006775000000000, 0.0000107400000000 ] - [ -0.0038309300000000, 0.0007393100000000, 0.0027924600000000 ] - [ 0.0026053800000000, 0.0006459200000000, -0.0059126900000000 ] - [ -0.0002924100000000, 0.0007225000000000, -0.0006727000000000 ] - [ -0.0002923700000000, 0.0005586600000000, -0.0006720200000000 ] - [ 0.0003401700000000, 0.0006411600000000, 0.0013199700000000 ] - [ -0.0000306400000000, 0.0006659400000000, 0.0004309600000000 ] - [ -0.0000305200000000, 0.0006157400000000, 0.0004313100000000 ]- atom: 121 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0058687700000000, 0.0029009900000000, -0.0037606300000000 ] - [ -0.0005062100000000, -0.0003622000000000, -0.0001383700000000 ] - [ -0.0007388100000000, 0.0001672800000000, -0.0012742800000000 ] - [ 0.0005314000000000, -0.0007874600000000, -0.0014139900000000 ] - [ -0.0003664200000000, -0.0003652800000000, -0.0002537200000000 ] - [ -0.0007290400000000, -0.0001909700000000, 0.0007561700000000 ] - [ 0.0029480500000000, -0.0015389700000000, 0.0031036600000000 ] - [ -0.0006268100000000, -0.0001586700000000, 0.0001445000000000 ] - [ -0.0004874500000000, 0.0005711100000000, 0.0001641400000000 ] - [ 0.0008482000000000, 0.0004770800000000, 0.0010029800000000 ] - [ -0.0002455800000000, 0.0001651400000000, 0.0002605800000000 ] - [ -0.0002998100000000, 0.0004740600000000, 0.0003192200000000 ] - [ 0.0028534800000000, 0.0022428400000000, 0.0022415400000000 ] - [ -0.0005826800000000, 0.0000877900000000, -0.0007228400000000 ] - [ -0.0007206200000000, 0.0008175500000000, -0.0007432000000000 ] - [ 0.0007513600000000, 0.0001881400000000, 0.0001119000000000 ] - [ -0.0003984100000000, 0.0001926200000000, -0.0005747400000000 ] - [ -0.0003462400000000, 0.0005009200000000, -0.0006339500000000 ] - [ 0.0004339900000000, 0.0001250900000000, -0.0005244500000000 ] - [ -0.0008200500000000, -0.0004671400000000, 0.0016395500000000 ] - [ -0.0004633700000000, -0.0002989300000000, 0.0006378400000000 ] - [ 0.0055731400000000, -0.0034324200000000, -0.0026598800000000 ] - [ -0.0008387100000000, -0.0008329600000000, -0.0004000900000000 ] - [ -0.0006025000000000, -0.0003023400000000, 0.0007519300000000 ] - [ 0.0003114200000000, -0.0005788600000000, -0.0001848800000000 ] - [ -0.0004676200000000, 0.0010195500000000, 0.0006924600000000 ] - [ -0.0004193800000000, 0.0002925200000000, 0.0005980900000000 ] - [ 0.0001917600000000, 0.0001457100000000, 0.0003345300000000 ] - [ 0.0000110500000000, 0.0005029200000000, 0.0003812400000000 ] - [ -0.0003861200000000, 0.0002950900000000, 0.0006364100000000 ] - [ 0.0004658000000000, -0.0002230500000000, -0.0001334500000000 ] - [ -0.0003418000000000, -0.0002349500000000, -0.0005553800000000 ] - [ -0.0002401000000000, -0.0004414800000000, -0.0005809500000000 ] - [ 0.0002992100000000, -0.0003808500000000, -0.0003216200000000 ] - [ -0.0002838600000000, -0.0002573100000000, -0.0006006000000000 ] - [ -0.0001257100000000, -0.0004034700000000, -0.0003902500000000 ] - [ 0.0003967200000000, -0.0002838300000000, 0.0005691700000000 ] - [ -0.0000316300000000, -0.0002562900000000, 0.0004966100000000 ] - [ -0.0001862700000000, -0.0004076700000000, 0.0002907500000000 ] - [ 0.0005632400000000, -0.0004418800000000, 0.0007580400000000 ] - [ -0.0001419100000000, -0.0002234200000000, 0.0003113700000000 ] - [ -0.0002476900000000, -0.0004253000000000, 0.0003310800000000 ] - [ 0.0004086200000000, 0.0012432400000000, -0.0010748800000000 ] - [ -0.0003265000000000, 0.0003670400000000, -0.0002865700000000 ] - [ -0.0003748900000000, -0.0003573400000000, -0.0001966000000000 ] - [ 0.0002900500000000, 0.0005192900000000, -0.0005571100000000 ] - [ -0.0002878300000000, 0.0003725800000000, -0.0002570100000000 ] - [ 0.0001074600000000, 0.0001622200000000, -0.0005103100000000 ] - [ 0.0004663700000000, -0.0009571300000000, -0.0003273800000000 ] - [ -0.0009006800000000, -0.0011278400000000, -0.0002103700000000 ] - [ -0.0004969400000000, -0.0006227800000000, -0.0003454200000000 ] - [ 0.0000328800000000, -0.0008948300000000, -0.0005176000000000 ] - [ -0.0007477700000000, -0.0010086200000000, -0.0002295600000000 ] - [ -0.0005820900000000, -0.0006813600000000, -0.0001183400000000 ] - [ 0.0034334800000000, 0.0030548000000000, 0.0042184700000000 ] - [ -0.0015430200000000, 0.0016663200000000, 0.0005602900000000 ] - [ -0.0010287000000000, 0.0009558800000000, 0.0000798400000000 ] - [ 0.0008608700000000, 0.0001016200000000, 0.0015153100000000 ] - [ -0.0010486700000000, 0.0011371900000000, -0.0002163400000000 ] - [ -0.0009121500000000, 0.0009675700000000, 0.0002451600000000 ] - [ 0.0016571300000000, 0.0016338100000000, 0.0008367100000000 ] - [ -0.0001089600000000, 0.0007718000000000, -0.0004300700000000 ] - [ -0.0002513400000000, 0.0006008400000000, -0.0008942300000000 ] - [ 0.0042819000000000, -0.0013907300000000, 0.0036638700000000 ] - [ -0.0002264600000000, 0.0007850500000000, -0.0005967100000000 ] - [ -0.0007477700000000, 0.0000698800000000, -0.0001244500000000 ] - [ 0.0012600400000000, -0.0007762900000000, 0.0003545900000000 ] - [ 0.0003024600000000, -0.0011143600000000, 0.0003329400000000 ] - [ -0.0001029200000000, -0.0006095500000000, 0.0004692100000000 ] - [ 0.0008376700000000, -0.0008454400000000, 0.0001573000000000 ] - [ 0.0002247900000000, -0.0010616800000000, 0.0005554800000000 ] - [ 0.0000579800000000, -0.0007339500000000, 0.0004449300000000 ] - [ 0.0008829300000000, 0.0012234500000000, 0.0001780000000000 ] - [ 0.0002004600000000, 0.0006638600000000, 0.0003698500000000 ] - [ 0.0000905700000000, 0.0008113700000000, 0.0004016600000000 ] - [ 0.0008453800000000, 0.0011196900000000, 0.0003302200000000 ] - [ 0.0002942300000000, 0.0007286100000000, 0.0002868300000000 ] - [ 0.0001032400000000, 0.0008063700000000, 0.0004477600000000 ] - [ 0.0039209600000000, -0.0038467700000000, -0.0016231200000000 ] - [ -0.0002494900000000, -0.0006071600000000, -0.0004833600000000 ] - [ -0.0003684500000000, -0.0012473800000000, -0.0007214800000000 ] - [ 0.0008171700000000, -0.0007033200000000, -0.0004353400000000 ] - [ -0.0000602100000000, -0.0007130500000000, -0.0004835800000000 ] - [ 0.0003859400000000, -0.0010495900000000, -0.0002583200000000 ] - [ 0.0030631800000000, 0.0019865900000000, -0.0009058700000000 ] - [ -0.0011700000000000, -0.0004874500000000, -0.0000461600000000 ] - [ -0.0010451700000000, -0.0011266400000000, 0.0001967600000000 ] - [ 0.0000139900000000, -0.0010368800000000, 0.0002389700000000 ] - [ -0.0004157600000000, -0.0006902100000000, 0.0004176800000000 ] - [ -0.0008658900000000, -0.0010277100000000, 0.0001904000000000 ] - [ 0.0000428600000000, 0.0006208500000000, -0.0003454600000000 ] - [ -0.0006941100000000, 0.0009288500000000, -0.0002325700000000 ] - [ -0.0005105300000000, 0.0010118900000000, -0.0003881300000000 ] - [ 0.0000793400000000, 0.0005198000000000, -0.0004972700000000 ] - [ -0.0007128600000000, 0.0009284500000000, -0.0002743400000000 ] - [ -0.0005973600000000, 0.0010720200000000, -0.0003093200000000 ] - [ 0.0018946300000000, 0.0018744600000000, 0.0008773300000000 ] - [ 0.0018871400000000, -0.0027647900000000, 0.0008699400000000 ] - [ 0.0009492900000000, -0.0004422200000000, 0.0001918200000000 ] - [ -0.0001778700000000, -0.0001045400000000, -0.0000446000000000 ] - [ -0.0001789400000000, -0.0007810100000000, -0.0000446900000000 ] - [ 0.0007181300000000, -0.0004422400000000, 0.0000668100000000 ] - [ -0.0009413600000000, 0.0003206900000000, 0.0000150700000000 ] - [ 0.0004116500000000, 0.0004312300000000, -0.0001385500000000 ] - [ 0.0003890000000000, 0.0005150500000000, 0.0000905600000000 ] - [ -0.0009404000000000, 0.0005621000000000, 0.0000131000000000 ] - [ 0.0003861200000000, 0.0003684300000000, 0.0000901500000000 ] - [ 0.0004129800000000, 0.0004522700000000, -0.0001382100000000 ] - [ 0.0017245800000000, -0.0001845400000000, 0.0026097100000000 ] - [ 0.0018966200000000, -0.0021362100000000, -0.0038366800000000 ] - [ 0.0009304200000000, 0.0003552800000000, 0.0000325900000000 ] - [ 0.0018903500000000, 0.0030167000000000, -0.0038203700000000 ] - [ 0.0017146900000000, 0.0010564500000000, 0.0026211600000000 ] - [ 0.0009305700000000, 0.0005283300000000, 0.0000331000000000 ] - [ -0.0037434400000000, -0.0004536200000000, -0.0026055500000000 ] - [ 0.0007059300000000, 0.0001660600000000, 0.0002919200000000 ] - [ 0.0007069200000000, -0.0010464600000000, 0.0002917100000000 ] - [ -0.0010856900000000, -0.0004413900000000, -0.0003402200000000 ] - [ 0.0004890100000000, -0.0001692700000000, 0.0000302000000000 ] - [ 0.0004906400000000, -0.0007156900000000, 0.0000304400000000 ] - [ -0.0339992300000000, 0.0006843700000000, 0.0016961000000000 ] - [ 0.0021745300000000, 0.0006094200000000, -0.0000376000000000 ] - [ 0.0021659600000000, 0.0006684200000000, -0.0000353100000000 ] - [ -0.0022890700000000, 0.0006394100000000, -0.0001307500000000 ] - [ 0.0010195400000000, 0.0005653000000000, -0.0000966600000000 ] - [ 0.0010202100000000, 0.0007151500000000, -0.0000966100000000 ] - [ 0.0001182500000000, -0.0020006000000000, 0.0009055100000000 ] - [ 0.0001118300000000, 0.0019256500000000, -0.0012756900000000 ] - [ 0.0009597000000000, -0.0006508600000000, 0.0000593100000000 ] - [ 0.0001128000000000, -0.0031990800000000, -0.0012749200000000 ] - [ 0.0001065800000000, 0.0007245400000000, 0.0009015600000000 ] - [ 0.0009599800000000, -0.0006275900000000, 0.0000603400000000 ] - [ -0.0033673700000000, -0.0003065000000000, -0.0004114800000000 ] - [ 0.0009476100000000, -0.0011409200000000, -0.0004274200000000 ] - [ 0.0008575000000000, -0.0001288400000000, 0.0003164100000000 ] - [ -0.0033666700000000, -0.0009705800000000, -0.0004151900000000 ] - [ 0.0008564800000000, -0.0011531400000000, 0.0003178700000000 ] - [ 0.0009487100000000, -0.0001404200000000, -0.0004269100000000 ] - [ -0.0002887100000000, 0.0010175600000000, -0.0000356800000000 ] - [ -0.0002918900000000, 0.0002600200000000, -0.0000360500000000 ] - [ 0.0007816000000000, 0.0006396400000000, 0.0000990800000000 ] - [ -0.0003198400000000, 0.0006693600000000, -0.0000620800000000 ] - [ -0.0003207400000000, 0.0006116100000000, -0.0000620000000000 ] - [ 0.0006529900000000, 0.0006394500000000, 0.0000199900000000 ]- atom: 121 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0023483300000000, 0.0037237100000000, -0.0016238300000000 ] - [ 0.0000093000000000, -0.0001548600000000, -0.0004133800000000 ] - [ 0.0002135500000000, 0.0011102800000000, -0.0000347800000000 ] - [ -0.0000592200000000, 0.0010317300000000, -0.0002665100000000 ] - [ 0.0000286500000000, -0.0001829200000000, -0.0004091100000000 ] - [ 0.0005280300000000, 0.0001291400000000, -0.0011193500000000 ] - [ -0.0019976400000000, 0.0069860800000000, -0.0034367100000000 ] - [ -0.0003936300000000, 0.0003781100000000, 0.0002192100000000 ] - [ 0.0001724700000000, 0.0004638700000000, 0.0005144400000000 ] - [ -0.0000415000000000, 0.0005186700000000, -0.0000142100000000 ] - [ -0.0002437900000000, 0.0005290300000000, 0.0002020700000000 ] - [ 0.0001306500000000, 0.0003996900000000, 0.0004534500000000 ] - [ 0.0019976400000000, 0.0069860800000000, 0.0034367100000000 ] - [ -0.0001724700000000, 0.0004638700000000, -0.0005144400000000 ] - [ 0.0003936300000000, 0.0003781100000000, -0.0002192100000000 ] - [ 0.0000415000000000, 0.0005186700000000, 0.0000142100000000 ] - [ -0.0001306500000000, 0.0003996900000000, -0.0004534500000000 ] - [ 0.0002437900000000, 0.0005290300000000, -0.0002020700000000 ] - [ 0.0000592200000000, 0.0010317300000000, 0.0002665100000000 ] - [ -0.0005280300000000, 0.0001291400000000, 0.0011193500000000 ] - [ -0.0000286500000000, -0.0001829200000000, 0.0004091100000000 ] - [ -0.0023483300000000, 0.0037237100000000, 0.0016238300000000 ] - [ -0.0002135500000000, 0.0011102800000000, 0.0000347800000000 ] - [ -0.0000093000000000, -0.0001548600000000, 0.0004133800000000 ] - [ -0.0004100500000000, -0.0011045500000000, -0.0000697500000000 ] - [ 0.0009073000000000, -0.0008283500000000, -0.0000109100000000 ] - [ -0.0001049100000000, 0.0002347600000000, 0.0004666100000000 ] - [ -0.0003254100000000, 0.0000111200000000, 0.0007329600000000 ] - [ 0.0000411100000000, 0.0001128100000000, 0.0004808300000000 ] - [ -0.0000829100000000, 0.0002470600000000, 0.0004700600000000 ] - [ -0.0000846200000000, -0.0014838900000000, -0.0005559300000000 ] - [ 0.0000161100000000, -0.0005996600000000, -0.0004719900000000 ] - [ -0.0001308600000000, -0.0007096900000000, -0.0005256700000000 ] - [ 0.0000335400000000, -0.0011484600000000, -0.0003487100000000 ] - [ -0.0000358900000000, -0.0005526900000000, -0.0004099700000000 ] - [ -0.0000777800000000, -0.0005922700000000, -0.0004268800000000 ] - [ -0.0000335400000000, -0.0011484600000000, 0.0003487100000000 ] - [ 0.0000777800000000, -0.0005922700000000, 0.0004268800000000 ] - [ 0.0000358900000000, -0.0005526900000000, 0.0004099700000000 ] - [ 0.0000846200000000, -0.0014838900000000, 0.0005559300000000 ] - [ 0.0001308600000000, -0.0007096900000000, 0.0005256700000000 ] - [ -0.0000161100000000, -0.0005996600000000, 0.0004719900000000 ] - [ 0.0004100500000000, -0.0011045500000000, 0.0000697500000000 ] - [ 0.0001049100000000, 0.0002347600000000, -0.0004666100000000 ] - [ -0.0009073000000000, -0.0008283500000000, 0.0000109100000000 ] - [ 0.0003254100000000, 0.0000111200000000, -0.0007329600000000 ] - [ 0.0000829100000000, 0.0002470600000000, -0.0004700600000000 ] - [ -0.0000411100000000, 0.0001128100000000, -0.0004808300000000 ] - [ -0.0020985800000000, -0.0029351000000000, 0.0005128600000000 ] - [ -0.0005860400000000, -0.0009986200000000, -0.0002908200000000 ] - [ -0.0000266500000000, -0.0011060400000000, -0.0004706200000000 ] - [ -0.0004867500000000, -0.0011971200000000, -0.0005029800000000 ] - [ -0.0004894400000000, -0.0009378900000000, -0.0003231800000000 ] - [ -0.0002401200000000, -0.0010157900000000, -0.0004981600000000 ] - [ 0.0004823100000000, 0.0055954100000000, 0.0030361700000000 ] - [ -0.0005271800000000, 0.0018666700000000, 0.0001255500000000 ] - [ -0.0005583800000000, 0.0010613400000000, 0.0002993100000000 ] - [ -0.0010113200000000, 0.0020849000000000, 0.0005590400000000 ] - [ 0.0001239700000000, 0.0011943200000000, 0.0007437600000000 ] - [ -0.0004516400000000, 0.0010056600000000, 0.0003667200000000 ] - [ 0.0010113200000000, 0.0020849000000000, -0.0005590400000000 ] - [ 0.0004516400000000, 0.0010056600000000, -0.0003667200000000 ] - [ -0.0001239700000000, 0.0011943200000000, -0.0007437600000000 ] - [ -0.0004823100000000, 0.0055954100000000, -0.0030361700000000 ] - [ 0.0005583800000000, 0.0010613400000000, -0.0002993100000000 ] - [ 0.0005271800000000, 0.0018666700000000, -0.0001255500000000 ] - [ 0.0020985800000000, -0.0029351000000000, -0.0005128600000000 ] - [ 0.0000266500000000, -0.0011060400000000, 0.0004706200000000 ] - [ 0.0005860400000000, -0.0009986200000000, 0.0002908200000000 ] - [ 0.0004867500000000, -0.0011971200000000, 0.0005029800000000 ] - [ 0.0002401200000000, -0.0010157900000000, 0.0004981600000000 ] - [ 0.0004894400000000, -0.0009378900000000, 0.0003231800000000 ] - [ 0.0002548600000000, -0.0002210200000000, 0.0005303700000000 ] - [ 0.0000600000000000, 0.0004170600000000, 0.0004161300000000 ] - [ 0.0004007600000000, 0.0007196300000000, 0.0003411800000000 ] - [ 0.0003310300000000, 0.0003111200000000, 0.0001467300000000 ] - [ 0.0001226100000000, 0.0004113000000000, 0.0002846900000000 ] - [ 0.0004103600000000, 0.0007485300000000, 0.0003193800000000 ] - [ -0.0022766700000000, 0.0048491100000000, 0.0028049700000000 ] - [ 0.0004581600000000, -0.0008059000000000, -0.0003477900000000 ] - [ -0.0008805600000000, -0.0006320300000000, -0.0008490900000000 ] - [ 0.0006187900000000, -0.0007660100000000, 0.0001630400000000 ] - [ 0.0004585300000000, -0.0008202100000000, -0.0002715000000000 ] - [ 0.0002042400000000, -0.0007300800000000, -0.0003810800000000 ] - [ 0.0022766700000000, 0.0048491100000000, -0.0028049700000000 ] - [ 0.0008805600000000, -0.0006320300000000, 0.0008490900000000 ] - [ -0.0004581600000000, -0.0008059000000000, 0.0003477900000000 ] - [ -0.0006187900000000, -0.0007660100000000, -0.0001630400000000 ] - [ -0.0002042400000000, -0.0007300800000000, 0.0003810800000000 ] - [ -0.0004585300000000, -0.0008202100000000, 0.0002715000000000 ] - [ -0.0003310300000000, 0.0003111200000000, -0.0001467300000000 ] - [ -0.0004103600000000, 0.0007485300000000, -0.0003193800000000 ] - [ -0.0001226100000000, 0.0004113000000000, -0.0002846900000000 ] - [ -0.0002548600000000, -0.0002210200000000, -0.0005303700000000 ] - [ -0.0004007600000000, 0.0007196300000000, -0.0003411800000000 ] - [ -0.0000600000000000, 0.0004170600000000, -0.0004161300000000 ] - [ 0.0040784200000000, 0.0024894900000000, 0.0019731700000000 ] - [ -0.0040784200000000, 0.0024894900000000, -0.0019731700000000 ] - [ 0.0000000000000000, -0.0003794200000000, 0.0000000000000000 ] - [ 0.0004317800000000, -0.0003005700000000, 0.0000853800000000 ] - [ -0.0004317800000000, -0.0003005700000000, -0.0000853800000000 ] - [ 0.0000000000000000, -0.0003682100000000, 0.0000000000000000 ] - [ 0.0003136700000000, 0.0019084700000000, -0.0001660700000000 ] - [ 0.0001735300000000, 0.0009339200000000, -0.0000963600000000 ] - [ -0.0001118500000000, 0.0009146200000000, 0.0001624500000000 ] - [ -0.0003136700000000, 0.0019084700000000, 0.0001660700000000 ] - [ 0.0001118500000000, 0.0009146200000000, -0.0001624500000000 ] - [ -0.0001735300000000, 0.0009339200000000, 0.0000963600000000 ] - [ 0.0023229900000000, -0.0030332800000000, 0.0011243400000000 ] - [ 0.0004803400000000, -0.0031015000000000, -0.0013823600000000 ] - [ 0.0000628300000000, 0.0001379400000000, 0.0000358300000000 ] - [ -0.0004803400000000, -0.0031015000000000, 0.0013823600000000 ] - [ -0.0023229900000000, -0.0030332800000000, -0.0011243400000000 ] - [ -0.0000628300000000, 0.0001379400000000, -0.0000358300000000 ] - [ 0.0000000000000000, 0.0075725100000000, 0.0000000000000000 ] - [ 0.0004914200000000, -0.0004231200000000, 0.0000809500000000 ] - [ -0.0004914200000000, -0.0004231200000000, -0.0000809500000000 ] - [ 0.0000000000000000, -0.0001288200000000, 0.0000000000000000 ] - [ 0.0002225100000000, -0.0004077000000000, 0.0000244700000000 ] - [ -0.0002225100000000, -0.0004077000000000, -0.0000244700000000 ] - [ 0.0000000000000000, -0.0481424600000000, 0.0000000000000000 ] - [ 0.0000284800000000, -0.0004423300000000, 0.0001186400000000 ] - [ -0.0000284800000000, -0.0004423300000000, -0.0001186400000000 ] - [ 0.0000000000000000, -0.0008949600000000, 0.0000000000000000 ] - [ 0.0000741500000000, -0.0000028500000000, -0.0002178100000000 ] - [ -0.0000741500000000, -0.0000028500000000, 0.0002178100000000 ] - [ -0.0025669600000000, 0.0001280400000000, -0.0021857300000000 ] - [ 0.0013645500000000, 0.0001194700000000, -0.0013327100000000 ] - [ 0.0000112300000000, -0.0006737900000000, -0.0000508200000000 ] - [ -0.0013645500000000, 0.0001194700000000, 0.0013327100000000 ] - [ 0.0025669600000000, 0.0001280400000000, 0.0021857300000000 ] - [ -0.0000112300000000, -0.0006737900000000, 0.0000508200000000 ] - [ 0.0003286500000000, 0.0016690300000000, 0.0030308500000000 ] - [ -0.0005002200000000, -0.0006722900000000, 0.0003144800000000 ] - [ 0.0005119100000000, -0.0002786600000000, 0.0003431500000000 ] - [ -0.0003286500000000, 0.0016690300000000, -0.0030308500000000 ] - [ -0.0005119100000000, -0.0002786600000000, -0.0003431500000000 ] - [ 0.0005002200000000, -0.0006722900000000, -0.0003144800000000 ] - [ -0.0003813700000000, 0.0030769500000000, -0.0001241000000000 ] - [ 0.0003813700000000, 0.0030769500000000, 0.0001241000000000 ] - [ 0.0000000000000000, 0.0010364900000000, 0.0000000000000000 ] - [ -0.0000294600000000, 0.0015335500000000, -0.0000028100000000 ] - [ 0.0000294600000000, 0.0015335500000000, 0.0000028100000000 ] - [ 0.0000000000000000, 0.0009182100000000, 0.0000000000000000 ]- atom: 121 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0021955700000000, -0.0043755400000000, 0.0006924800000000 ] - [ 0.0000845500000000, -0.0005044700000000, -0.0004613800000000 ] - [ -0.0001184700000000, -0.0017647500000000, -0.0008413400000000 ] - [ 0.0001527000000000, -0.0016880700000000, -0.0006100300000000 ] - [ 0.0000651900000000, -0.0004762700000000, -0.0004658600000000 ] - [ -0.0004387300000000, -0.0007878400000000, 0.0002505800000000 ] - [ 0.0019558500000000, -0.0059995700000000, 0.0040983900000000 ] - [ 0.0004896800000000, 0.0002840800000000, 0.0006581500000000 ] - [ -0.0000785400000000, 0.0001964500000000, 0.0003603600000000 ] - [ 0.0001368200000000, 0.0001431800000000, 0.0008893000000000 ] - [ 0.0003373900000000, 0.0001314800000000, 0.0006721000000000 ] - [ -0.0000371000000000, 0.0002604900000000, 0.0004216300000000 ] - [ -0.0019558500000000, -0.0059995700000000, -0.0040983900000000 ] - [ 0.0000785400000000, 0.0001964500000000, -0.0003603600000000 ] - [ -0.0004896800000000, 0.0002840800000000, -0.0006581500000000 ] - [ -0.0001368200000000, 0.0001431800000000, -0.0008893000000000 ] - [ 0.0000371000000000, 0.0002604900000000, -0.0004216300000000 ] - [ -0.0003373900000000, 0.0001314800000000, -0.0006721000000000 ] - [ -0.0001527000000000, -0.0016880700000000, 0.0006100300000000 ] - [ 0.0004387300000000, -0.0007878400000000, -0.0002505800000000 ] - [ -0.0000651900000000, -0.0004762700000000, 0.0004658600000000 ] - [ 0.0021955700000000, -0.0043755400000000, -0.0006924800000000 ] - [ 0.0001184700000000, -0.0017647500000000, 0.0008413400000000 ] - [ -0.0000845500000000, -0.0005044700000000, 0.0004613800000000 ] - [ 0.0003183700000000, 0.0017662200000000, 0.0009484100000000 ] - [ -0.0010008400000000, 0.0014859000000000, 0.0008861400000000 ] - [ 0.0000110600000000, 0.0004248000000000, 0.0004086600000000 ] - [ 0.0002323600000000, 0.0006467000000000, 0.0001406200000000 ] - [ -0.0001346500000000, 0.0005452300000000, 0.0003935600000000 ] - [ -0.0000106900000000, 0.0004120400000000, 0.0004048200000000 ] - [ -0.0000089200000000, 0.0008242400000000, -0.0003169900000000 ] - [ -0.0001104000000000, -0.0000598700000000, -0.0004027100000000 ] - [ 0.0000384200000000, 0.0000502000000000, -0.0003479100000000 ] - [ -0.0001280700000000, 0.0004888600000000, -0.0005275800000000 ] - [ -0.0000581400000000, -0.0001067600000000, -0.0004648200000000 ] - [ -0.0000157500000000, -0.0000674200000000, -0.0004482200000000 ] - [ 0.0001280700000000, 0.0004888600000000, 0.0005275800000000 ] - [ 0.0000157500000000, -0.0000674200000000, 0.0004482200000000 ] - [ 0.0000581400000000, -0.0001067600000000, 0.0004648200000000 ] - [ 0.0000089200000000, 0.0008242400000000, 0.0003169900000000 ] - [ -0.0000384200000000, 0.0000502000000000, 0.0003479100000000 ] - [ 0.0001104000000000, -0.0000598700000000, 0.0004027100000000 ] - [ -0.0003183700000000, 0.0017662200000000, -0.0009484100000000 ] - [ -0.0000110600000000, 0.0004248000000000, -0.0004086600000000 ] - [ 0.0010008400000000, 0.0014859000000000, -0.0008861400000000 ] - [ -0.0002323600000000, 0.0006467000000000, -0.0001406200000000 ] - [ 0.0000106900000000, 0.0004120400000000, -0.0004048200000000 ] - [ 0.0001346500000000, 0.0005452300000000, -0.0003935600000000 ] - [ 0.0012896300000000, 0.0011913900000000, -0.0011833800000000 ] - [ -0.0002129000000000, -0.0007362300000000, -0.0003857800000000 ] - [ -0.0007698800000000, -0.0006287000000000, -0.0002066500000000 ] - [ -0.0003119800000000, -0.0005377300000000, -0.0001746600000000 ] - [ -0.0003092400000000, -0.0007971200000000, -0.0003538400000000 ] - [ -0.0005586800000000, -0.0007186400000000, -0.0001783600000000 ] - [ -0.0013467800000000, -0.0039019300000000, -0.0024596600000000 ] - [ -0.0002710900000000, -0.0001359300000000, 0.0005529500000000 ] - [ -0.0002401200000000, 0.0006734100000000, 0.0003777400000000 ] - [ 0.0002129500000000, -0.0003541600000000, 0.0001169100000000 ] - [ -0.0009191400000000, 0.0005402300000000, -0.0000652300000000 ] - [ -0.0003472700000000, 0.0007291400000000, 0.0003098700000000 ] - [ -0.0002129500000000, -0.0003541600000000, -0.0001169100000000 ] - [ 0.0003472700000000, 0.0007291400000000, -0.0003098700000000 ] - [ 0.0009191400000000, 0.0005402300000000, 0.0000652300000000 ] - [ 0.0013467800000000, -0.0039019300000000, 0.0024596600000000 ] - [ 0.0002401200000000, 0.0006734100000000, -0.0003777400000000 ] - [ 0.0002710900000000, -0.0001359300000000, -0.0005529500000000 ] - [ -0.0012896300000000, 0.0011913900000000, 0.0011833800000000 ] - [ 0.0007698800000000, -0.0006287000000000, 0.0002066500000000 ] - [ 0.0002129000000000, -0.0007362300000000, 0.0003857800000000 ] - [ 0.0003119800000000, -0.0005377300000000, 0.0001746600000000 ] - [ 0.0005586800000000, -0.0007186400000000, 0.0001783600000000 ] - [ 0.0003092400000000, -0.0007971200000000, 0.0003538400000000 ] - [ 0.0005443500000000, 0.0019560400000000, 0.0001482900000000 ] - [ 0.0007372000000000, 0.0013186100000000, 0.0002625700000000 ] - [ 0.0003982000000000, 0.0010155100000000, 0.0003361100000000 ] - [ 0.0004691900000000, 0.0014248400000000, 0.0005285100000000 ] - [ 0.0006750800000000, 0.0013231400000000, 0.0003920900000000 ] - [ 0.0003886700000000, 0.0009868600000000, 0.0003574900000000 ] - [ 0.0032774100000000, -0.0068611600000000, -0.0036157500000000 ] - [ 0.0003411400000000, -0.0009299400000000, -0.0003285900000000 ] - [ 0.0016836100000000, -0.0011050600000000, 0.0001755400000000 ] - [ 0.0001800600000000, -0.0009708800000000, -0.0008381100000000 ] - [ 0.0003405200000000, -0.0009154700000000, -0.0004053000000000 ] - [ 0.0005939500000000, -0.0010058000000000, -0.0002961800000000 ] - [ -0.0032774100000000, -0.0068611600000000, 0.0036157500000000 ] - [ -0.0016836100000000, -0.0011050600000000, -0.0001755400000000 ] - [ -0.0003411400000000, -0.0009299400000000, 0.0003285900000000 ] - [ -0.0001800600000000, -0.0009708800000000, 0.0008381100000000 ] - [ -0.0005939500000000, -0.0010058000000000, 0.0002961800000000 ] - [ -0.0003405200000000, -0.0009154700000000, 0.0004053000000000 ] - [ -0.0004691900000000, 0.0014248400000000, -0.0005285100000000 ] - [ -0.0003886700000000, 0.0009868600000000, -0.0003574900000000 ] - [ -0.0006750800000000, 0.0013231400000000, -0.0003920900000000 ] - [ -0.0005443500000000, 0.0019560400000000, -0.0001482900000000 ] - [ -0.0003982000000000, 0.0010155100000000, -0.0003361100000000 ] - [ -0.0007372000000000, 0.0013186100000000, -0.0002625700000000 ] - [ -0.0040959200000000, -0.0033757800000000, -0.0019767000000000 ] - [ 0.0040959200000000, -0.0033757800000000, 0.0019767000000000 ] - [ 0.0000000000000000, -0.0004938100000000, 0.0000000000000000 ] - [ -0.0004306100000000, -0.0005702900000000, -0.0000844900000000 ] - [ 0.0004306100000000, -0.0005702900000000, 0.0000844900000000 ] - [ 0.0000000000000000, -0.0005046400000000, 0.0000000000000000 ] - [ -0.0003135500000000, -0.0010341300000000, 0.0001624100000000 ] - [ -0.0001725000000000, -0.0000601300000000, 0.0000956500000000 ] - [ 0.0001106000000000, -0.0000412900000000, -0.0001631600000000 ] - [ 0.0003135500000000, -0.0010341300000000, -0.0001624100000000 ] - [ -0.0001106000000000, -0.0000412900000000, 0.0001631600000000 ] - [ 0.0001725000000000, -0.0000601300000000, -0.0000956500000000 ] - [ -0.0023156100000000, 0.0038966900000000, -0.0011188300000000 ] - [ -0.0004870000000000, 0.0039908200000000, 0.0013895400000000 ] - [ -0.0000630500000000, 0.0007359000000000, -0.0000361200000000 ] - [ 0.0004870000000000, 0.0039908200000000, -0.0013895400000000 ] - [ 0.0023156100000000, 0.0038966900000000, 0.0011188300000000 ] - [ 0.0000630500000000, 0.0007359000000000, 0.0000361200000000 ] - [ 0.0000000000000000, -0.0083778600000000, 0.0000000000000000 ] - [ -0.0004904900000000, -0.0004532400000000, -0.0000831800000000 ] - [ 0.0004904900000000, -0.0004532400000000, 0.0000831800000000 ] - [ 0.0000000000000000, -0.0007478300000000, 0.0000000000000000 ] - [ -0.0002229200000000, -0.0004676600000000, -0.0000240700000000 ] - [ 0.0002229200000000, -0.0004676600000000, 0.0000240700000000 ] - [ 0.0000000000000000, 0.0493512400000000, 0.0000000000000000 ] - [ -0.0000307500000000, 0.0017101700000000, -0.0001196200000000 ] - [ 0.0000307500000000, 0.0017101700000000, 0.0001196200000000 ] - [ 0.0000000000000000, 0.0021588400000000, 0.0000000000000000 ] - [ -0.0000759500000000, 0.0012691500000000, 0.0002182900000000 ] - [ 0.0000759500000000, 0.0012691500000000, -0.0002182900000000 ] - [ 0.0025578300000000, -0.0013919300000000, 0.0021775900000000 ] - [ -0.0013608000000000, -0.0014005100000000, 0.0013315600000000 ] - [ -0.0000114500000000, -0.0005935400000000, 0.0000506400000000 ] - [ 0.0013608000000000, -0.0014005100000000, -0.0013315600000000 ] - [ -0.0025578300000000, -0.0013919300000000, -0.0021775900000000 ] - [ 0.0000114500000000, -0.0005935400000000, -0.0000506400000000 ] - [ -0.0003354400000000, -0.0029328700000000, -0.0030459000000000 ] - [ 0.0005006600000000, -0.0005924800000000, -0.0003153400000000 ] - [ -0.0005118700000000, -0.0009860000000000, -0.0003447800000000 ] - [ 0.0003354400000000, -0.0029328700000000, 0.0030459000000000 ] - [ 0.0005118700000000, -0.0009860000000000, 0.0003447800000000 ] - [ -0.0005006600000000, -0.0005924800000000, 0.0003153400000000 ] - [ 0.0003769000000000, -0.0018081400000000, 0.0001235500000000 ] - [ -0.0003769000000000, -0.0018081400000000, -0.0001235500000000 ] - [ 0.0000000000000000, 0.0002297000000000, 0.0000000000000000 ] - [ 0.0000282300000000, -0.0002664000000000, 0.0000025200000000 ] - [ -0.0000282300000000, -0.0002664000000000, -0.0000025200000000 ] - [ 0.0000000000000000, 0.0003481900000000, 0.0000000000000000 ]- atom: 121 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0040920000000000, -0.0028383800000000, 0.0026718500000000 ] - [ 0.0000770600000000, -0.0003446300000000, -0.0004159800000000 ] - [ -0.0011765600000000, 0.0002192900000000, 0.0000759500000000 ] - [ -0.0000303900000000, -0.0009412200000000, -0.0016142800000000 ] - [ 0.0000684300000000, -0.0003368900000000, -0.0005031900000000 ] - [ 0.0009005300000000, -0.0005050100000000, -0.0015972100000000 ] - [ 0.0023836200000000, -0.0024497500000000, 0.0055460200000000 ] - [ 0.0006352700000000, 0.0006065800000000, 0.0010564600000000 ] - [ 0.0000173100000000, 0.0004050000000000, 0.0006701200000000 ] - [ -0.0002991800000000, 0.0000705800000000, -0.0005561900000000 ] - [ -0.0002469500000000, 0.0002901800000000, 0.0000198600000000 ] - [ 0.0000834800000000, 0.0002978300000000, 0.0002917200000000 ] - [ 0.0023374600000000, 0.0032356800000000, 0.0047104600000000 ] - [ -0.0000799900000000, 0.0002593300000000, -0.0002212000000000 ] - [ 0.0005380900000000, 0.0000581600000000, 0.0001648700000000 ] - [ -0.0003946600000000, 0.0005880800000000, -0.0014429500000000 ] - [ -0.0000143400000000, 0.0003669500000000, -0.0006005800000000 ] - [ -0.0003455800000000, 0.0003739800000000, -0.0008726000000000 ] - [ -0.0001233600000000, 0.0002742800000000, -0.0007218800000000 ] - [ 0.0008046500000000, -0.0001590800000000, -0.0007101800000000 ] - [ -0.0000290300000000, -0.0003277000000000, 0.0003881600000000 ] - [ -0.0043643900000000, 0.0022630900000000, 0.0036665300000000 ] - [ -0.0012763500000000, -0.0008860400000000, 0.0009696400000000 ] - [ -0.0000205600000000, -0.0003202300000000, 0.0004760400000000 ] - [ -0.0004631200000000, 0.0002432600000000, 0.0015395500000000 ] - [ 0.0003113300000000, -0.0001384300000000, 0.0005654200000000 ] - [ -0.0000743800000000, 0.0003162400000000, 0.0005401700000000 ] - [ 0.0002655600000000, 0.0004277600000000, -0.0001419200000000 ] - [ -0.0000565900000000, 0.0004497600000000, 0.0002177400000000 ] - [ 0.0000229400000000, 0.0003513100000000, 0.0003241100000000 ] - [ 0.0000385400000000, -0.0006211900000000, -0.0002898300000000 ] - [ 0.0000638900000000, -0.0003724200000000, -0.0003830900000000 ] - [ -0.0000334600000000, -0.0003605200000000, -0.0003706200000000 ] - [ -0.0002236100000000, -0.0001055500000000, -0.0007016600000000 ] - [ -0.0000973000000000, -0.0003153700000000, -0.0004903100000000 ] - [ -0.0000523600000000, -0.0002883300000000, -0.0005290300000000 ] - [ -0.0001252800000000, -0.0005595600000000, 0.0001900500000000 ] - [ 0.0000413300000000, -0.0003714100000000, 0.0003574300000000 ] - [ 0.0000029100000000, -0.0003525900000000, 0.0004046200000000 ] - [ 0.0001373600000000, -0.0000449100000000, 0.0006037100000000 ] - [ 0.0000668200000000, -0.0003072300000000, 0.0005253400000000 ] - [ 0.0001584100000000, -0.0002880200000000, 0.0005042800000000 ] - [ -0.0003656800000000, 0.0004227700000000, 0.0006496900000000 ] - [ 0.0000183900000000, 0.0003425300000000, -0.0003443300000000 ] - [ 0.0004058100000000, 0.0008008600000000, -0.0003257500000000 ] - [ 0.0003641700000000, 0.0002397700000000, -0.0010353600000000 ] - [ 0.0001229800000000, 0.0003181200000000, -0.0005721200000000 ] - [ 0.0000423500000000, 0.0002168800000000, -0.0006760700000000 ] - [ -0.0002828600000000, -0.0006274900000000, 0.0006362900000000 ] - [ -0.0003148800000000, -0.0007780600000000, -0.0002507300000000 ] - [ -0.0006195600000000, -0.0007784500000000, 0.0000002600000000 ] - [ -0.0003157200000000, -0.0009741600000000, -0.0007682000000000 ] - [ -0.0003960700000000, -0.0008998500000000, -0.0004263700000000 ] - [ -0.0001970300000000, -0.0009664300000000, -0.0006812100000000 ] - [ 0.0028743800000000, 0.0049166000000000, 0.0063141500000000 ] - [ 0.0007958100000000, 0.0001696800000000, 0.0005352200000000 ] - [ -0.0004299000000000, 0.0008827700000000, 0.0004132900000000 ] - [ -0.0003088300000000, 0.0013130300000000, -0.0009484000000000 ] - [ -0.0015031300000000, 0.0011174000000000, -0.0003918500000000 ] - [ -0.0003239400000000, 0.0008340200000000, 0.0002649900000000 ] - [ 0.0004870700000000, 0.0004287400000000, -0.0016217900000000 ] - [ 0.0004804500000000, 0.0009059800000000, -0.0004100500000000 ] - [ -0.0007002600000000, 0.0006215400000000, -0.0010690300000000 ] - [ 0.0038747200000000, -0.0033527400000000, 0.0058675500000000 ] - [ 0.0003744400000000, 0.0008585000000000, -0.0002612900000000 ] - [ 0.0015988900000000, 0.0015706900000000, -0.0001396200000000 ] - [ 0.0005127700000000, -0.0011078000000000, 0.0013163900000000 ] - [ 0.0001850100000000, -0.0009621200000000, 0.0006749500000000 ] - [ 0.0004893900000000, -0.0009631500000000, 0.0004246500000000 ] - [ 0.0004861100000000, -0.0007643400000000, -0.0000914400000000 ] - [ 0.0006080700000000, -0.0007751500000000, -0.0000066700000000 ] - [ 0.0004089000000000, -0.0008416000000000, 0.0002488500000000 ] - [ 0.0003598000000000, 0.0012229700000000, 0.0004331400000000 ] - [ 0.0005213700000000, 0.0010444700000000, 0.0004270000000000 ] - [ 0.0003821800000000, 0.0008828100000000, 0.0003665400000000 ] - [ 0.0004017300000000, 0.0007145000000000, 0.0001842000000000 ] - [ 0.0002815600000000, 0.0006894100000000, 0.0002495300000000 ] - [ 0.0004652900000000, 0.0008740200000000, 0.0002891900000000 ] - [ -0.0000732100000000, 0.0011329300000000, 0.0029472200000000 ] - [ 0.0005294600000000, -0.0008864100000000, -0.0001659400000000 ] - [ 0.0003855800000000, -0.0010664200000000, 0.0003698800000000 ] - [ 0.0000011000000000, -0.0007142600000000, -0.0014160600000000 ] - [ 0.0003081200000000, -0.0008567700000000, -0.0004845900000000 ] - [ 0.0004054100000000, -0.0008086600000000, -0.0007153600000000 ] - [ -0.0009067200000000, -0.0029242200000000, 0.0036235400000000 ] - [ -0.0004189800000000, -0.0006725800000000, 0.0010467900000000 ] - [ -0.0002675000000000, -0.0008483600000000, 0.0005140600000000 ] - [ -0.0008025900000000, -0.0010245700000000, -0.0007427600000000 ] - [ -0.0004012400000000, -0.0009323500000000, -0.0000416000000000 ] - [ -0.0005007900000000, -0.0008860000000000, 0.0001870500000000 ] - [ -0.0004030400000000, 0.0010274900000000, -0.0004899300000000 ] - [ -0.0003324900000000, 0.0008614300000000, -0.0003910900000000 ] - [ -0.0005265000000000, 0.0010537400000000, -0.0004230300000000 ] - [ -0.0004457700000000, 0.0005206900000000, -0.0002407600000000 ] - [ -0.0004261800000000, 0.0008599300000000, -0.0003063200000000 ] - [ -0.0002758800000000, 0.0006908600000000, -0.0002522600000000 ] - [ -0.0015979100000000, -0.0012709600000000, -0.0027492100000000 ] - [ -0.0016079100000000, 0.0003910800000000, -0.0027606800000000 ] - [ -0.0001256500000000, -0.0004420000000000, -0.0002324300000000 ] - [ 0.0003145300000000, -0.0001770200000000, 0.0009922600000000 ] - [ 0.0003173400000000, -0.0007111100000000, 0.0009926900000000 ] - [ 0.0000554600000000, -0.0004428700000000, 0.0002339700000000 ] - [ -0.0000448800000000, 0.0004403900000000, 0.0001309400000000 ] - [ -0.0001384900000000, 0.0004247900000000, 0.0000772400000000 ] - [ 0.0000858500000000, 0.0003953800000000, -0.0000472100000000 ] - [ -0.0000447600000000, 0.0004436100000000, 0.0001282600000000 ] - [ 0.0000837800000000, 0.0004891800000000, -0.0000485300000000 ] - [ -0.0001377300000000, 0.0004589600000000, 0.0000772500000000 ] - [ 0.0039622700000000, -0.0015832300000000, 0.0026407700000000 ] - [ -0.0027235400000000, 0.0022310600000000, 0.0027913600000000 ] - [ -0.0000386200000000, 0.0004053700000000, 0.0000106600000000 ] - [ -0.0027376800000000, -0.0013426200000000, 0.0027902700000000 ] - [ 0.0039789800000000, 0.0024669100000000, 0.0026481000000000 ] - [ -0.0000385100000000, 0.0004787300000000, 0.0000098100000000 ] - [ -0.0026378700000000, -0.0004490000000000, -0.0059130800000000 ] - [ -0.0000801200000000, -0.0007307400000000, -0.0006735700000000 ] - [ -0.0000792900000000, -0.0001529700000000, -0.0006730800000000 ] - [ 0.0003461000000000, -0.0004399000000000, 0.0013195500000000 ] - [ -0.0000155700000000, -0.0002924800000000, 0.0004300900000000 ] - [ -0.0000148000000000, -0.0005928300000000, 0.0004303500000000 ] - [ 0.0016936700000000, 0.0006648100000000, -0.0384359200000000 ] - [ -0.0000368200000000, 0.0005210400000000, -0.0012293800000000 ] - [ -0.0000365100000000, 0.0007591000000000, -0.0012278400000000 ] - [ -0.0001312500000000, 0.0006403600000000, 0.0032855300000000 ] - [ -0.0000962000000000, 0.0008595700000000, 0.0009355700000000 ] - [ -0.0000974100000000, 0.0004227300000000, 0.0009349800000000 ] - [ 0.0012773700000000, -0.0019710400000000, 0.0009670800000000 ] - [ -0.0009025000000000, -0.0028212000000000, 0.0009658300000000 ] - [ -0.0000602200000000, -0.0006910200000000, 0.0000207300000000 ] - [ -0.0009041900000000, 0.0015420700000000, 0.0009622100000000 ] - [ 0.0012736600000000, 0.0006934900000000, 0.0009608500000000 ] - [ -0.0000599100000000, -0.0005898500000000, 0.0000209300000000 ] - [ -0.0004107600000000, 0.0023922300000000, 0.0013416000000000 ] - [ -0.0004278300000000, -0.0003258300000000, 0.0002341600000000 ] - [ 0.0003175400000000, -0.0002976000000000, -0.0000913700000000 ] - [ -0.0004158000000000, -0.0036851000000000, 0.0013350800000000 ] - [ 0.0003174200000000, -0.0009857100000000, -0.0000926500000000 ] - [ -0.0004264800000000, -0.0009554000000000, 0.0002325500000000 ] - [ 0.0000366200000000, 0.0005166800000000, -0.0006847800000000 ] - [ 0.0000352200000000, 0.0007641300000000, -0.0006856700000000 ] - [ -0.0000989000000000, 0.0006406800000000, -0.0002098500000000 ] - [ 0.0000616500000000, 0.0006383000000000, 0.0005317200000000 ] - [ 0.0000624300000000, 0.0006437600000000, 0.0005319400000000 ] - [ -0.0000199000000000, 0.0006399500000000, 0.0001790400000000 ]