# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e02ba1a5-3ffc-48a4-840f-6740683e3390/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 SiO2 / P4_2/mmc (131) / materials id 639480](https://mdr.nims.go.jp/datasets/866abe20-ed7c-4c84-a8c7-b990f6005507) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P4_2/mmc" number: 131 Hall_symbol: "-P 4c 2"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 7.201918100000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.201918100000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 20.977859450000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.284312060000000, 0.500000000000000, 0.076733520000000 ] mass: 28.085500 - symbol: Si # 2 coordinates: [ 0.500000000000000, 0.284312060000000, 0.576733520000000 ] mass: 28.085500 - symbol: Si # 3 coordinates: [ 0.500000000000000, 0.715687940000000, 0.576733520000000 ] mass: 28.085500 - symbol: Si # 4 coordinates: [ 0.284312060000000, 0.500000000000000, 0.923266480000000 ] mass: 28.085500 - symbol: Si # 5 coordinates: [ 0.715687940000000, 0.500000000000000, 0.923266480000000 ] mass: 28.085500 - symbol: Si # 6 coordinates: [ 0.715687940000000, 0.500000000000000, 0.076733520000000 ] mass: 28.085500 - symbol: Si # 7 coordinates: [ 0.500000000000000, 0.284312060000000, 0.423266480000000 ] mass: 28.085500 - symbol: Si # 8 coordinates: [ 0.500000000000000, 0.715687940000000, 0.423266480000000 ] mass: 28.085500 - symbol: Si # 9 coordinates: [ 0.000000000000000, 0.793878190000000, 0.126930030000000 ] mass: 28.085500 - symbol: Si # 10 coordinates: [ 0.206121810000000, 0.000000000000000, 0.626930030000000 ] mass: 28.085500 - symbol: Si # 11 coordinates: [ 0.793878190000000, 0.000000000000000, 0.626930030000000 ] mass: 28.085500 - symbol: Si # 12 coordinates: [ 0.000000000000000, 0.206121810000000, 0.873069970000000 ] mass: 28.085500 - symbol: Si # 13 coordinates: [ 0.000000000000000, 0.793878190000000, 0.873069970000000 ] mass: 28.085500 - symbol: Si # 14 coordinates: [ 0.000000000000000, 0.206121810000000, 0.126930030000000 ] mass: 28.085500 - symbol: Si # 15 coordinates: [ 0.793878190000000, 0.000000000000000, 0.373069970000000 ] mass: 28.085500 - symbol: Si # 16 coordinates: [ 0.206121810000000, 0.000000000000000, 0.373069970000000 ] mass: 28.085500 - symbol: Si # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 28.085500 - symbol: Si # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 28.085500 - symbol: O # 19 coordinates: [ 0.266438590000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.500000000000000, 0.266438590000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.500000000000000, 0.733561410000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.733561410000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.185229430000000, 0.684193730000000, 0.104988700000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.315806270000000, 0.185229430000000, 0.604988700000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.684193730000000, 0.814770570000000, 0.604988700000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.185229430000000, 0.315806270000000, 0.895011300000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.814770570000000, 0.684193730000000, 0.895011300000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.814770570000000, 0.315806270000000, 0.104988700000000 ] mass: 15.999400 - symbol: O # 29 coordinates: [ 0.684193730000000, 0.185229430000000, 0.395011300000000 ] mass: 15.999400 - symbol: O # 30 coordinates: [ 0.315806270000000, 0.814770570000000, 0.395011300000000 ] mass: 15.999400 - symbol: O # 31 coordinates: [ 0.814770570000000, 0.315806270000000, 0.895011300000000 ] mass: 15.999400 - symbol: O # 32 coordinates: [ 0.684193730000000, 0.814770570000000, 0.395011300000000 ] mass: 15.999400 - symbol: O # 33 coordinates: [ 0.315806270000000, 0.185229430000000, 0.395011300000000 ] mass: 15.999400 - symbol: O # 34 coordinates: [ 0.814770570000000, 0.684193730000000, 0.104988700000000 ] mass: 15.999400 - symbol: O # 35 coordinates: [ 0.185229430000000, 0.315806270000000, 0.104988700000000 ] mass: 15.999400 - symbol: O # 36 coordinates: [ 0.185229430000000, 0.684193730000000, 0.895011300000000 ] mass: 15.999400 - symbol: O # 37 coordinates: [ 0.315806270000000, 0.814770570000000, 0.604988700000000 ] mass: 15.999400 - symbol: O # 38 coordinates: [ 0.684193730000000, 0.185229430000000, 0.604988700000000 ] mass: 15.999400 - symbol: O # 39 coordinates: [ 0.500000000000000, 0.500000000000000, 0.097897600000000 ] mass: 15.999400 - symbol: O # 40 coordinates: [ 0.500000000000000, 0.500000000000000, 0.597897600000000 ] mass: 15.999400 - symbol: O # 41 coordinates: [ 0.500000000000000, 0.500000000000000, 0.902102400000000 ] mass: 15.999400 - symbol: O # 42 coordinates: [ 0.500000000000000, 0.500000000000000, 0.402102400000000 ] mass: 15.999400 - symbol: O # 43 coordinates: [ 0.000000000000000, 0.000000000000000, 0.094982420000000 ] mass: 15.999400 - symbol: O # 44 coordinates: [ 0.000000000000000, 0.000000000000000, 0.594982420000000 ] mass: 15.999400 - symbol: O # 45 coordinates: [ 0.000000000000000, 0.000000000000000, 0.905017580000000 ] mass: 15.999400 - symbol: O # 46 coordinates: [ 0.000000000000000, 0.000000000000000, 0.405017580000000 ] mass: 15.999400 - symbol: O # 47 coordinates: [ 0.000000000000000, 0.816987710000000, 0.204324530000000 ] mass: 15.999400 - symbol: O # 48 coordinates: [ 0.183012290000000, 0.000000000000000, 0.704324530000000 ] mass: 15.999400 - symbol: O # 49 coordinates: [ 0.816987710000000, 0.000000000000000, 0.704324530000000 ] mass: 15.999400 - symbol: O # 50 coordinates: [ 0.000000000000000, 0.183012290000000, 0.795675470000000 ] mass: 15.999400 - symbol: O # 51 coordinates: [ 0.000000000000000, 0.816987710000000, 0.795675470000000 ] mass: 15.999400 - symbol: O # 52 coordinates: [ 0.000000000000000, 0.183012290000000, 0.204324530000000 ] mass: 15.999400 - symbol: O # 53 coordinates: [ 0.816987710000000, 0.000000000000000, 0.295675470000000 ] mass: 15.999400 - symbol: O # 54 coordinates: [ 0.183012290000000, 0.000000000000000, 0.295675470000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.138851898357467, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.138851898357467, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.047669305935787 ] # c*unit_cell: lattice: - [ 7.201918100000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.201918100000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 20.977859450000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.284312060000000, 0.500000000000000, 0.076733520000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.500000000000000, 0.284312060000000, 0.576733520000000 ] mass: 28.085500 reduced_to: 2 - symbol: Si # 3 coordinates: [ 0.500000000000000, 0.715687940000000, 0.576733520000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 4 coordinates: [ 0.284312060000000, 0.500000000000000, 0.923266480000000 ] mass: 28.085500 reduced_to: 4 - symbol: Si # 5 coordinates: [ 0.715687940000000, 0.500000000000000, 0.923266480000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 6 coordinates: [ 0.715687940000000, 0.500000000000000, 0.076733520000000 ] mass: 28.085500 reduced_to: 6 - symbol: Si # 7 coordinates: [ 0.500000000000000, 0.284312060000000, 0.423266480000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 8 coordinates: [ 0.500000000000000, 0.715687940000000, 0.423266480000000 ] mass: 28.085500 reduced_to: 8 - symbol: Si # 9 coordinates: [ 0.000000000000000, 0.793878190000000, 0.126930030000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 10 coordinates: [ 0.206121810000000, 0.000000000000000, 0.626930030000000 ] mass: 28.085500 reduced_to: 10 - symbol: Si # 11 coordinates: [ 0.793878190000000, 0.000000000000000, 0.626930030000000 ] mass: 28.085500 reduced_to: 11 - symbol: Si # 12 coordinates: [ 0.000000000000000, 0.206121810000000, 0.873069970000000 ] mass: 28.085500 reduced_to: 12 - symbol: Si # 13 coordinates: [ 0.000000000000000, 0.793878190000000, 0.873069970000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 14 coordinates: [ 0.000000000000000, 0.206121810000000, 0.126930030000000 ] mass: 28.085500 reduced_to: 14 - symbol: Si # 15 coordinates: [ 0.793878190000000, 0.000000000000000, 0.373069970000000 ] mass: 28.085500 reduced_to: 15 - symbol: Si # 16 coordinates: [ 0.206121810000000, 0.000000000000000, 0.373069970000000 ] mass: 28.085500 reduced_to: 16 - symbol: Si # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.266438590000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.500000000000000, 0.266438590000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.500000000000000, 0.733561410000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.733561410000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.185229430000000, 0.684193730000000, 0.104988700000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.315806270000000, 0.185229430000000, 0.604988700000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.684193730000000, 0.814770570000000, 0.604988700000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.185229430000000, 0.315806270000000, 0.895011300000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.814770570000000, 0.684193730000000, 0.895011300000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.814770570000000, 0.315806270000000, 0.104988700000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.684193730000000, 0.185229430000000, 0.395011300000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.315806270000000, 0.814770570000000, 0.395011300000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 31 coordinates: [ 0.814770570000000, 0.315806270000000, 0.895011300000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.684193730000000, 0.814770570000000, 0.395011300000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.315806270000000, 0.185229430000000, 0.395011300000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.814770570000000, 0.684193730000000, 0.104988700000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 35 coordinates: [ 0.185229430000000, 0.315806270000000, 0.104988700000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.185229430000000, 0.684193730000000, 0.895011300000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 37 coordinates: [ 0.315806270000000, 0.814770570000000, 0.604988700000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.684193730000000, 0.185229430000000, 0.604988700000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 39 coordinates: [ 0.500000000000000, 0.500000000000000, 0.097897600000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.500000000000000, 0.500000000000000, 0.597897600000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 41 coordinates: [ 0.500000000000000, 0.500000000000000, 0.902102400000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.500000000000000, 0.500000000000000, 0.402102400000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 43 coordinates: [ 0.000000000000000, 0.000000000000000, 0.094982420000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.000000000000000, 0.000000000000000, 0.594982420000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 45 coordinates: [ 0.000000000000000, 0.000000000000000, 0.905017580000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.000000000000000, 0.000000000000000, 0.405017580000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 47 coordinates: [ 0.000000000000000, 0.816987710000000, 0.204324530000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 48 coordinates: [ 0.183012290000000, 0.000000000000000, 0.704324530000000 ] mass: 15.999400 reduced_to: 48 - symbol: O # 49 coordinates: [ 0.816987710000000, 0.000000000000000, 0.704324530000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.000000000000000, 0.183012290000000, 0.795675470000000 ] mass: 15.999400 reduced_to: 50 - symbol: O # 51 coordinates: [ 0.000000000000000, 0.816987710000000, 0.795675470000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 52 coordinates: [ 0.000000000000000, 0.183012290000000, 0.204324530000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 53 coordinates: [ 0.816987710000000, 0.000000000000000, 0.295675470000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.183012290000000, 0.000000000000000, 0.295675470000000 ] mass: 15.999400 reduced_to: 54supercell: lattice: - [ 7.201918100000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.201918100000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 20.977859450000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.284312060000000, 0.500000000000000, 0.076733520000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.500000000000000, 0.284312060000000, 0.576733520000000 ] mass: 28.085500 reduced_to: 2 - symbol: Si # 3 coordinates: [ 0.500000000000000, 0.715687940000000, 0.576733520000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 4 coordinates: [ 0.284312060000000, 0.500000000000000, 0.923266480000000 ] mass: 28.085500 reduced_to: 4 - symbol: Si # 5 coordinates: [ 0.715687940000000, 0.500000000000000, 0.923266480000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 6 coordinates: [ 0.715687940000000, 0.500000000000000, 0.076733520000000 ] mass: 28.085500 reduced_to: 6 - symbol: Si # 7 coordinates: [ 0.500000000000000, 0.284312060000000, 0.423266480000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 8 coordinates: [ 0.500000000000000, 0.715687940000000, 0.423266480000000 ] mass: 28.085500 reduced_to: 8 - symbol: Si # 9 coordinates: [ 0.000000000000000, 0.793878190000000, 0.126930030000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 10 coordinates: [ 0.206121810000000, 0.000000000000000, 0.626930030000000 ] mass: 28.085500 reduced_to: 10 - symbol: Si # 11 coordinates: [ 0.793878190000000, 0.000000000000000, 0.626930030000000 ] mass: 28.085500 reduced_to: 11 - symbol: Si # 12 coordinates: [ 0.000000000000000, 0.206121810000000, 0.873069970000000 ] mass: 28.085500 reduced_to: 12 - symbol: Si # 13 coordinates: [ 0.000000000000000, 0.793878190000000, 0.873069970000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 14 coordinates: [ 0.000000000000000, 0.206121810000000, 0.126930030000000 ] mass: 28.085500 reduced_to: 14 - symbol: Si # 15 coordinates: [ 0.793878190000000, 0.000000000000000, 0.373069970000000 ] mass: 28.085500 reduced_to: 15 - symbol: Si # 16 coordinates: [ 0.206121810000000, 0.000000000000000, 0.373069970000000 ] mass: 28.085500 reduced_to: 16 - symbol: Si # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.266438590000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.500000000000000, 0.266438590000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.500000000000000, 0.733561410000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.733561410000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.185229430000000, 0.684193730000000, 0.104988700000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.315806270000000, 0.185229430000000, 0.604988700000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.684193730000000, 0.814770570000000, 0.604988700000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.185229430000000, 0.315806270000000, 0.895011300000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.814770570000000, 0.684193730000000, 0.895011300000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.814770570000000, 0.315806270000000, 0.104988700000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.684193730000000, 0.185229430000000, 0.395011300000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.315806270000000, 0.814770570000000, 0.395011300000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 31 coordinates: [ 0.814770570000000, 0.315806270000000, 0.895011300000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.684193730000000, 0.814770570000000, 0.395011300000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.315806270000000, 0.185229430000000, 0.395011300000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.814770570000000, 0.684193730000000, 0.104988700000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 35 coordinates: [ 0.185229430000000, 0.315806270000000, 0.104988700000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.185229430000000, 0.684193730000000, 0.895011300000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 37 coordinates: [ 0.315806270000000, 0.814770570000000, 0.604988700000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.684193730000000, 0.185229430000000, 0.604988700000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 39 coordinates: [ 0.500000000000000, 0.500000000000000, 0.097897600000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.500000000000000, 0.500000000000000, 0.597897600000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 41 coordinates: [ 0.500000000000000, 0.500000000000000, 0.902102400000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.500000000000000, 0.500000000000000, 0.402102400000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 43 coordinates: [ 0.000000000000000, 0.000000000000000, 0.094982420000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.000000000000000, 0.000000000000000, 0.594982420000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 45 coordinates: [ 0.000000000000000, 0.000000000000000, 0.905017580000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.000000000000000, 0.000000000000000, 0.405017580000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 47 coordinates: [ 0.000000000000000, 0.816987710000000, 0.204324530000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 48 coordinates: [ 0.183012290000000, 0.000000000000000, 0.704324530000000 ] mass: 15.999400 reduced_to: 48 - symbol: O # 49 coordinates: [ 0.816987710000000, 0.000000000000000, 0.704324530000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.000000000000000, 0.183012290000000, 0.795675470000000 ] mass: 15.999400 reduced_to: 50 - symbol: O # 51 coordinates: [ 0.000000000000000, 0.816987710000000, 0.795675470000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 52 coordinates: [ 0.000000000000000, 0.183012290000000, 0.204324530000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 53 coordinates: [ 0.816987710000000, 0.000000000000000, 0.295675470000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.183012290000000, 0.000000000000000, 0.295675470000000 ] mass: 15.999400 reduced_to: 54displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.4989172200000000, 0.0000000000000000, 0.0045193000000000 ] - [ -0.0000039600000000, 0.0005806700000000, -0.0014244100000000 ] - [ -0.0000039600000000, -0.0005806700000000, -0.0014244100000000 ] - [ 0.0004116600000000, 0.0000000000000000, 0.0031261300000000 ] - [ -0.0012303700000000, 0.0000000000000000, -0.0122639200000000 ] - [ 0.0949106100000000, 0.0000000000000000, -0.0040523200000000 ] - [ -0.0000883900000000, 0.0000234100000000, -0.0004408100000000 ] - [ -0.0000883900000000, -0.0000234100000000, -0.0004408100000000 ] - [ 0.0403258600000000, -0.0160577700000000, -0.0099286200000000 ] - [ 0.0005584900000000, 0.0000000000000000, -0.0010782300000000 ] - [ -0.0005559000000000, 0.0000000000000000, -0.0010863400000000 ] - [ 0.0019969000000000, -0.0009099300000000, 0.0000586400000000 ] - [ 0.0019969000000000, 0.0009099300000000, 0.0000586400000000 ] - [ 0.0403258600000000, 0.0160577700000000, -0.0099286200000000 ] - [ 0.0003946500000000, 0.0000000000000000, -0.0015044500000000 ] - [ -0.0003458800000000, 0.0000000000000000, -0.0017750300000000 ] - [ 0.0000021000000000, 0.0000000000000000, -0.0013359400000000 ] - [ 0.0003908000000000, 0.0000000000000000, -0.0061939600000000 ] - [ 0.0304920500000000, 0.0000000000000000, 0.0190237900000000 ] - [ 0.0000092200000000, 0.0005030100000000, 0.0009424800000000 ] - [ 0.0000092200000000, -0.0005030100000000, 0.0009424800000000 ] - [ -0.0148106300000000, 0.0000000000000000, 0.0162072400000000 ] - [ 0.0680083600000000, -0.0802156100000000, -0.0367069000000000 ] - [ -0.0000761100000000, 0.0001427300000000, 0.0002720700000000 ] - [ 0.0000777200000000, -0.0001432200000000, 0.0002725800000000 ] - [ -0.0001622800000000, 0.0006504100000000, -0.0000945200000000 ] - [ -0.0019208300000000, -0.0019557900000000, 0.0023945500000000 ] - [ -0.0289587300000000, 0.0119710100000000, -0.0051126000000000 ] - [ -0.0004868900000000, 0.0006868600000000, 0.0005538700000000 ] - [ 0.0005366100000000, -0.0006817500000000, 0.0006156300000000 ] - [ -0.0019208300000000, 0.0019557900000000, 0.0023945500000000 ] - [ -0.0004868900000000, -0.0006868600000000, 0.0005538700000000 ] - [ 0.0005366100000000, 0.0006817500000000, 0.0006156300000000 ] - [ -0.0289587300000000, -0.0119710100000000, -0.0051126000000000 ] - [ 0.0680083600000000, 0.0802156100000000, -0.0367069000000000 ] - [ -0.0001622800000000, -0.0006504100000000, -0.0000945200000000 ] - [ -0.0000761100000000, -0.0001427300000000, 0.0002720700000000 ] - [ 0.0000777200000000, 0.0001432200000000, 0.0002725800000000 ] - [ 0.2442075400000000, 0.0000000000000000, 0.0658300900000000 ] - [ 0.0000022200000000, 0.0000000000000000, 0.0000696400000000 ] - [ 0.0051894000000000, 0.0000000000000000, -0.0006358700000000 ] - [ 0.0000368200000000, 0.0000000000000000, 0.0003989900000000 ] - [ -0.0086351500000000, 0.0000000000000000, -0.0004563600000000 ] - [ -0.0000025500000000, 0.0000000000000000, 0.0001197000000000 ] - [ -0.0005446900000000, 0.0000000000000000, -0.0001829100000000 ] - [ -0.0000657400000000, 0.0000000000000000, 0.0009051900000000 ] - [ -0.0044947400000000, 0.0018165500000000, 0.0045762400000000 ] - [ -0.0002410200000000, 0.0000000000000000, 0.0002924400000000 ] - [ 0.0002123900000000, 0.0000000000000000, 0.0002684500000000 ] - [ -0.0002373100000000, 0.0003833400000000, 0.0011861200000000 ] - [ -0.0002373100000000, -0.0003833400000000, 0.0011861200000000 ] - [ -0.0044947400000000, -0.0018165500000000, 0.0045762400000000 ] - [ -0.0014514200000000, 0.0000000000000000, 0.0029035100000000 ] - [ 0.0009409800000000, 0.0000000000000000, 0.0025721800000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.4827667400000000, 0.0000000000000000, -0.0144411800000000 ] - [ 0.0000041600000000, 0.0003345300000000, 0.0006356400000000 ] - [ 0.0000041600000000, -0.0003345300000000, 0.0006356400000000 ] - [ 0.0005029500000000, 0.0000000000000000, -0.0023617200000000 ] - [ 0.0002916900000000, 0.0000000000000000, 0.0128903200000000 ] - [ -0.0953455000000000, 0.0000000000000000, 0.0034923600000000 ] - [ 0.0000872500000000, 0.0008898900000000, 0.0012168500000000 ] - [ 0.0000872500000000, -0.0008898900000000, 0.0012168500000000 ] - [ -0.0401822700000000, 0.0156158600000000, 0.0098696500000000 ] - [ 0.0001295700000000, 0.0000000000000000, 0.0008943500000000 ] - [ -0.0001326900000000, 0.0000000000000000, 0.0008997600000000 ] - [ -0.0019620300000000, 0.0015910100000000, 0.0001141200000000 ] - [ -0.0019620300000000, -0.0015910100000000, 0.0001141200000000 ] - [ -0.0401822700000000, -0.0156158600000000, 0.0098696500000000 ] - [ -0.0010792400000000, 0.0000000000000000, 0.0016789500000000 ] - [ 0.0010311900000000, 0.0000000000000000, 0.0019474500000000 ] - [ -0.0000003500000000, 0.0000000000000000, 0.0013266500000000 ] - [ -0.0003874300000000, 0.0000000000000000, 0.0061817000000000 ] - [ -0.0291881600000000, 0.0000000000000000, -0.0172941400000000 ] - [ -0.0000091100000000, 0.0004177100000000, -0.0009368400000000 ] - [ -0.0000091100000000, -0.0004177100000000, -0.0009368400000000 ] - [ 0.0138569400000000, 0.0000000000000000, -0.0161011100000000 ] - [ -0.0674646800000000, 0.0822375900000000, 0.0375198400000000 ] - [ 0.0002899000000000, 0.0004699400000000, -0.0004860000000000 ] - [ -0.0002920000000000, -0.0004694400000000, -0.0004883700000000 ] - [ 0.0007513700000000, -0.0004546500000000, 0.0002796100000000 ] - [ 0.0012907200000000, 0.0017237400000000, -0.0021523200000000 ] - [ 0.0283196800000000, -0.0117173500000000, 0.0048410500000000 ] - [ 0.0002703400000000, -0.0000717900000000, -0.0003352300000000 ] - [ -0.0003190900000000, 0.0000667200000000, -0.0003944300000000 ] - [ 0.0012907200000000, -0.0017237400000000, -0.0021523200000000 ] - [ 0.0002703400000000, 0.0000717900000000, -0.0003352300000000 ] - [ -0.0003190900000000, -0.0000667200000000, -0.0003944300000000 ] - [ 0.0283196800000000, 0.0117173500000000, 0.0048410500000000 ] - [ -0.0674646800000000, -0.0822375900000000, 0.0375198400000000 ] - [ 0.0007513700000000, 0.0004546500000000, 0.0002796100000000 ] - [ 0.0002899000000000, -0.0004699400000000, -0.0004860000000000 ] - [ -0.0002920000000000, 0.0004694400000000, -0.0004883700000000 ] - [ -0.2279133000000000, 0.0000000000000000, -0.0613053300000000 ] - [ -0.0000007400000000, 0.0000000000000000, -0.0006015800000000 ] - [ -0.0051257800000000, 0.0000000000000000, 0.0011737400000000 ] - [ -0.0000382400000000, 0.0000000000000000, 0.0001404200000000 ] - [ 0.0085567000000000, 0.0000000000000000, -0.0001086500000000 ] - [ 0.0000027100000000, 0.0000000000000000, -0.0006614600000000 ] - [ 0.0005327400000000, 0.0000000000000000, 0.0007265700000000 ] - [ 0.0000647400000000, 0.0000000000000000, -0.0003593200000000 ] - [ 0.0044526500000000, -0.0018072100000000, -0.0055516700000000 ] - [ 0.0002281000000000, 0.0000000000000000, -0.0012926300000000 ] - [ -0.0002023400000000, 0.0000000000000000, -0.0012634700000000 ] - [ 0.0002353600000000, -0.0003903500000000, -0.0001817600000000 ] - [ 0.0002353600000000, 0.0003903500000000, -0.0001817600000000 ] - [ 0.0044526500000000, 0.0018072100000000, -0.0055516700000000 ] - [ 0.0014540200000000, 0.0000000000000000, -0.0018934800000000 ] - [ -0.0009488100000000, 0.0000000000000000, -0.0015684700000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0074329900000000, -0.4562066500000000, -0.0060460800000000 ] - [ 0.0000004600000000, 0.0004521500000000, -0.0004042900000000 ] - [ -0.0000004500000000, -0.0004600100000000, -0.0003741100000000 ] - [ 0.0004609300000000, -0.0000360000000000, 0.0003955700000000 ] - [ -0.0004659500000000, -0.0017887500000000, 0.0003995700000000 ] - [ -0.0004840500000000, -0.0216266600000000, -0.0004285500000000 ] - [ -0.0000347400000000, 0.0003692500000000, 0.0002251400000000 ] - [ 0.0000349900000000, -0.0005452300000000, 0.0005643800000000 ] - [ -0.0448485600000000, 0.0431016700000000, 0.0165900400000000 ] - [ 0.0003433100000000, 0.0000074600000000, -0.0000867000000000 ] - [ -0.0003433500000000, 0.0000087200000000, -0.0000870600000000 ] - [ -0.0000748300000000, 0.0008133700000000, 0.0012517500000000 ] - [ 0.0000797600000000, 0.0001018600000000, -0.0010752200000000 ] - [ 0.0445640000000000, 0.0436329200000000, -0.0165551600000000 ] - [ -0.0003447400000000, 0.0001404400000000, 0.0000921500000000 ] - [ 0.0003447700000000, 0.0002862600000000, 0.0000942700000000 ] - [ 0.0000001900000000, 0.0000379300000000, 0.0000031500000000 ] - [ -0.0000043100000000, 0.0144618100000000, 0.0000119700000000 ] - [ 0.0004804800000000, 0.0268463300000000, 0.0009048700000000 ] - [ 0.0000046500000000, 0.0004725800000000, 0.0000171700000000 ] - [ -0.0000045800000000, -0.0004491200000000, -0.0000223700000000 ] - [ -0.0004439400000000, 0.0033026700000000, -0.0000144700000000 ] - [ -0.0797346100000000, 0.1832465600000000, 0.0702002400000000 ] - [ 0.0001060700000000, 0.0003046200000000, -0.0001087900000000 ] - [ -0.0001099600000000, -0.0003106900000000, -0.0001150000000000 ] - [ 0.0011967900000000, 0.0015897600000000, 0.0013143200000000 ] - [ -0.0002444500000000, 0.0001996100000000, 0.0003602100000000 ] - [ -0.0195392200000000, 0.0066020100000000, -0.0022215900000000 ] - [ -0.0000347600000000, 0.0001988500000000, 0.0000978200000000 ] - [ 0.0001503400000000, -0.0004204800000000, 0.0000753300000000 ] - [ -0.0003665000000000, 0.0004031500000000, -0.0001427500000000 ] - [ -0.0001794200000000, -0.0004155100000000, 0.0001216200000000 ] - [ 0.0000638500000000, 0.0001929200000000, 0.0001451900000000 ] - [ 0.0189796100000000, 0.0064272600000000, 0.0020052700000000 ] - [ 0.0744367800000000, 0.1748354500000000, -0.0656487800000000 ] - [ -0.0005939300000000, 0.0014120200000000, -0.0011198100000000 ] - [ 0.0001098200000000, -0.0003109200000000, -0.0001143500000000 ] - [ -0.0001061800000000, 0.0003050500000000, -0.0001099600000000 ] - [ -0.0008552600000000, 0.0297180500000000, -0.0004295800000000 ] - [ 0.0000007700000000, 0.0000088100000000, -0.0002715000000000 ] - [ 0.0000184400000000, 0.0001628700000000, 0.0002528300000000 ] - [ -0.0000008100000000, 0.0001187100000000, 0.0002705800000000 ] - [ 0.0000160800000000, -0.0278736200000000, -0.0003039300000000 ] - [ 0.0000000600000000, -0.0000006500000000, -0.0002738300000000 ] - [ -0.0000008600000000, -0.0008139300000000, 0.0002790700000000 ] - [ 0.0000002900000000, -0.0000303700000000, 0.0002721800000000 ] - [ 0.0059291200000000, -0.0122335500000000, -0.0120491200000000 ] - [ -0.0000036700000000, -0.0000113000000000, -0.0005046700000000 ] - [ 0.0000031400000000, -0.0000047200000000, -0.0005025900000000 ] - [ 0.0000708100000000, -0.0000539200000000, 0.0005176200000000 ] - [ -0.0000692800000000, -0.0000422200000000, 0.0004813800000000 ] - [ -0.0059403400000000, -0.0122510400000000, 0.0110668500000000 ] - [ 0.0000026900000000, -0.0020531300000000, 0.0005028200000000 ] - [ -0.0000024400000000, -0.0018226200000000, 0.0004968900000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0114925300000000, 0.0000000000000000, -0.4737467700000000 ] - [ -0.0000144000000000, -0.0005670800000000, 0.0081884000000000 ] - [ -0.0000144000000000, 0.0005670800000000, 0.0081884000000000 ] - [ -0.0023160000000000, 0.0000000000000000, 0.0647040500000000 ] - [ -0.0130117200000000, 0.0000000000000000, -0.0169740800000000 ] - [ 0.0033424000000000, 0.0000000000000000, -0.0349259600000000 ] - [ 0.0001698200000000, 0.0012900800000000, 0.0090452800000000 ] - [ 0.0001698200000000, -0.0012900800000000, 0.0090452800000000 ] - [ -0.0192083800000000, 0.0117514500000000, 0.0014357000000000 ] - [ -0.0014927000000000, 0.0000000000000000, 0.0079502500000000 ] - [ 0.0014985300000000, 0.0000000000000000, 0.0079041600000000 ] - [ 0.0099536500000000, 0.0072917500000000, 0.0059342500000000 ] - [ 0.0099536500000000, -0.0072917500000000, 0.0059342500000000 ] - [ -0.0192083800000000, -0.0117514500000000, 0.0014357000000000 ] - [ -0.0019875200000000, 0.0000000000000000, 0.0073406000000000 ] - [ 0.0018670900000000, 0.0000000000000000, 0.0078533500000000 ] - [ 0.0000038400000000, 0.0000000000000000, 0.0112741900000000 ] - [ -0.0008868100000000, 0.0000000000000000, 0.0089665000000000 ] - [ 0.0170595400000000, 0.0000000000000000, 0.2583828600000000 ] - [ -0.0000172700000000, 0.0004893100000000, -0.0078627200000000 ] - [ -0.0000172700000000, -0.0004893100000000, -0.0078627200000000 ] - [ -0.0013349400000000, 0.0000000000000000, 0.0295262600000000 ] - [ -0.0377837200000000, 0.0706684800000000, 0.0627818000000000 ] - [ 0.0016643200000000, 0.0016571700000000, -0.0032307200000000 ] - [ -0.0016599300000000, -0.0016629600000000, -0.0032235500000000 ] - [ -0.0078220400000000, -0.0099508500000000, -0.0127502000000000 ] - [ -0.0017072400000000, -0.0000078800000000, 0.0022035600000000 ] - [ 0.0067835000000000, -0.0027961000000000, 0.0067897300000000 ] - [ 0.0012769400000000, -0.0008919300000000, -0.0028758900000000 ] - [ -0.0013920700000000, 0.0009114000000000, -0.0030146900000000 ] - [ -0.0017072400000000, 0.0000078800000000, 0.0022035600000000 ] - [ 0.0012769400000000, 0.0008919300000000, -0.0028758900000000 ] - [ -0.0013920700000000, -0.0009114000000000, -0.0030146900000000 ] - [ 0.0067835000000000, 0.0027961000000000, 0.0067897300000000 ] - [ -0.0377837200000000, -0.0706684800000000, 0.0627818000000000 ] - [ -0.0078220400000000, 0.0099508500000000, -0.0127502000000000 ] - [ 0.0016643200000000, -0.0016571700000000, -0.0032307200000000 ] - [ -0.0016599300000000, 0.0016629600000000, -0.0032235500000000 ] - [ 0.0637328400000000, 0.0000000000000000, 0.0528903700000000 ] - [ 0.0000087200000000, 0.0000000000000000, -0.0030429100000000 ] - [ 0.0170534300000000, 0.0000000000000000, -0.0075873800000000 ] - [ -0.0000723300000000, 0.0000000000000000, -0.0026476700000000 ] - [ 0.0054358000000000, 0.0000000000000000, 0.0024436100000000 ] - [ -0.0000085400000000, 0.0000000000000000, -0.0033719000000000 ] - [ -0.0021493400000000, 0.0000000000000000, 0.0002523100000000 ] - [ 0.0001300700000000, 0.0000000000000000, -0.0026553300000000 ] - [ 0.0017139600000000, -0.0022434400000000, -0.0032308800000000 ] - [ 0.0017934000000000, 0.0000000000000000, -0.0067897600000000 ] - [ -0.0019333800000000, 0.0000000000000000, -0.0069314100000000 ] - [ -0.0012954200000000, -0.0026045500000000, -0.0056025700000000 ] - [ -0.0012954200000000, 0.0026045500000000, -0.0056025700000000 ] - [ 0.0017139600000000, 0.0022434400000000, -0.0032308800000000 ] - [ 0.0016524200000000, 0.0000000000000000, -0.0049272700000000 ] - [ -0.0012007400000000, 0.0000000000000000, -0.0050630700000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0075402900000000, 0.0000000000000000, 0.4937351200000000 ] - [ 0.0000155100000000, 0.0014904100000000, -0.0089540800000000 ] - [ 0.0000155100000000, -0.0014904100000000, -0.0089540800000000 ] - [ 0.0031723300000000, 0.0000000000000000, -0.0644616200000000 ] - [ 0.0121419400000000, 0.0000000000000000, 0.0177853700000000 ] - [ -0.0042017300000000, 0.0000000000000000, 0.0341699800000000 ] - [ -0.0001691200000000, -0.0003693900000000, -0.0082719800000000 ] - [ -0.0001691200000000, 0.0003693900000000, -0.0082719800000000 ] - [ 0.0191161400000000, -0.0123579500000000, -0.0017696000000000 ] - [ 0.0021707500000000, 0.0000000000000000, -0.0081182600000000 ] - [ -0.0021776500000000, 0.0000000000000000, -0.0080763500000000 ] - [ -0.0099770500000000, -0.0066287700000000, -0.0057524100000000 ] - [ -0.0099770500000000, 0.0066287700000000, -0.0057524100000000 ] - [ 0.0191161400000000, 0.0123579500000000, -0.0017696000000000 ] - [ 0.0013110700000000, 0.0000000000000000, -0.0071739500000000 ] - [ -0.0011906400000000, 0.0000000000000000, -0.0076815300000000 ] - [ -0.0000007900000000, 0.0000000000000000, -0.0112693300000000 ] - [ 0.0008833200000000, 0.0000000000000000, -0.0090062600000000 ] - [ -0.0176949700000000, 0.0000000000000000, -0.2766885900000000 ] - [ 0.0000169000000000, 0.0004364400000000, 0.0078597300000000 ] - [ 0.0000169000000000, -0.0004364400000000, 0.0078597300000000 ] - [ 0.0004137800000000, 0.0000000000000000, -0.0296143000000000 ] - [ 0.0378992600000000, -0.0698482100000000, -0.0634709400000000 ] - [ -0.0014479400000000, -0.0010407700000000, 0.0030170500000000 ] - [ 0.0014428900000000, 0.0010471700000000, 0.0030072700000000 ] - [ 0.0084499900000000, 0.0101566800000000, 0.0129648100000000 ] - [ 0.0010931500000000, -0.0002056900000000, -0.0020029600000000 ] - [ -0.0074038300000000, 0.0029967000000000, -0.0069800900000000 ] - [ -0.0014953300000000, 0.0015097900000000, 0.0030899100000000 ] - [ 0.0016092000000000, -0.0015277300000000, 0.0032290500000000 ] - [ 0.0010931500000000, 0.0002056900000000, -0.0020029600000000 ] - [ -0.0014953300000000, -0.0015097900000000, 0.0030899100000000 ] - [ 0.0016092000000000, 0.0015277300000000, 0.0032290500000000 ] - [ -0.0074038300000000, -0.0029967000000000, -0.0069800900000000 ] - [ 0.0378992600000000, 0.0698482100000000, -0.0634709400000000 ] - [ 0.0084499900000000, -0.0101566800000000, 0.0129648100000000 ] - [ -0.0014479400000000, 0.0010407700000000, 0.0030170500000000 ] - [ 0.0014428900000000, -0.0010471700000000, 0.0030072700000000 ] - [ -0.0639893600000000, 0.0000000000000000, -0.0541713100000000 ] - [ -0.0000068000000000, 0.0000000000000000, 0.0025266600000000 ] - [ -0.0170830700000000, 0.0000000000000000, 0.0081206300000000 ] - [ 0.0000693500000000, 0.0000000000000000, 0.0031611400000000 ] - [ -0.0054833100000000, 0.0000000000000000, -0.0029642700000000 ] - [ 0.0000087900000000, 0.0000000000000000, 0.0028271600000000 ] - [ 0.0021481000000000, 0.0000000000000000, 0.0002867100000000 ] - [ -0.0001278100000000, 0.0000000000000000, 0.0032027000000000 ] - [ -0.0017059200000000, 0.0022480400000000, 0.0022739900000000 ] - [ -0.0018050100000000, 0.0000000000000000, 0.0057698500000000 ] - [ 0.0019428000000000, 0.0000000000000000, 0.0059166000000000 ] - [ 0.0012992400000000, 0.0025958100000000, 0.0066045500000000 ] - [ 0.0012992400000000, -0.0025958100000000, 0.0066045500000000 ] - [ -0.0017059200000000, -0.0022480400000000, 0.0022739900000000 ] - [ -0.0016461100000000, 0.0000000000000000, 0.0059506800000000 ] - [ 0.0011991400000000, 0.0000000000000000, 0.0060845700000000 ]- atom: 9 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0407881000000000, -0.0448512700000000, -0.0196340300000000 ] - [ 0.0000089000000000, 0.0004560300000000, -0.0003952600000000 ] - [ 0.0000074800000000, -0.0004560600000000, -0.0003951100000000 ] - [ 0.0024320400000000, 0.0000762800000000, -0.0095816200000000 ] - [ 0.0015269500000000, -0.0000785800000000, 0.0103490100000000 ] - [ 0.0397193000000000, 0.0445605300000000, 0.0186888300000000 ] - [ 0.0001403000000000, 0.0004542600000000, 0.0003919100000000 ] - [ 0.0002860200000000, -0.0004546900000000, 0.0003926000000000 ] - [ -0.4627361200000000, 0.0074794900000000, 0.0044183000000000 ] - [ 0.0003431000000000, -0.0000000100000000, -0.0000975700000000 ] - [ -0.0003477800000000, -0.0000001400000000, -0.0000865800000000 ] - [ -0.0029448100000000, 0.0003428800000000, 0.0000898400000000 ] - [ -0.0033114200000000, -0.0003424300000000, 0.0000897100000000 ] - [ -0.0230398300000000, 0.0002948400000000, -0.0000520300000000 ] - [ -0.0003652300000000, -0.0001838500000000, -0.0002564900000000 ] - [ 0.0003186300000000, 0.0001841500000000, 0.0004261500000000 ] - [ -0.0000073300000000, -0.0000005300000000, -0.0000025000000000 ] - [ -0.0034017000000000, -0.0000003500000000, -0.0000475100000000 ] - [ -0.0047215900000000, 0.0068033400000000, 0.0158872900000000 ] - [ -0.0000081000000000, 0.0004599100000000, 0.0000014100000000 ] - [ -0.0000310500000000, -0.0004598700000000, 0.0000021900000000 ] - [ -0.0056445800000000, -0.0067998700000000, -0.0158937800000000 ] - [ 0.1877932800000000, -0.0926306700000000, -0.0551450800000000 ] - [ 0.0001050400000000, 0.0003069200000000, -0.0001076400000000 ] - [ -0.0001099500000000, -0.0003061700000000, -0.0001113300000000 ] - [ 0.0017828200000000, 0.0013608300000000, 0.0021116000000000 ] - [ 0.0009962800000000, 0.0007845400000000, -0.0017602800000000 ] - [ 0.0064238200000000, -0.0192044100000000, 0.0012023800000000 ] - [ -0.0001045900000000, 0.0002663400000000, 0.0000984300000000 ] - [ 0.0000246000000000, -0.0003291700000000, -0.0000061500000000 ] - [ 0.0011673600000000, -0.0011448100000000, -0.0018908000000000 ] - [ -0.0001941700000000, -0.0002878800000000, 0.0002278800000000 ] - [ 0.0001140400000000, 0.0003497500000000, 0.0001247300000000 ] - [ 0.1782977500000000, 0.0857495800000000, 0.0510806300000000 ] - [ 0.0070754000000000, 0.0194687000000000, -0.0014229400000000 ] - [ 0.0016139300000000, -0.0010015900000000, 0.0019811900000000 ] - [ 0.0001044700000000, -0.0003066000000000, -0.0001073500000000 ] - [ -0.0001087500000000, 0.0003066800000000, -0.0001104700000000 ] - [ -0.0284065400000000, 0.0000074300000000, -0.0002559500000000 ] - [ -0.0000022100000000, -0.0000003400000000, -0.0002702500000000 ] - [ -0.0047342800000000, 0.0000000600000000, 0.0002729400000000 ] - [ -0.0000980100000000, 0.0000005900000000, 0.0002715400000000 ] - [ 0.0317184300000000, -0.0007445000000000, -0.0000465600000000 ] - [ 0.0000051900000000, 0.0000017000000000, -0.0002689300000000 ] - [ 0.0009403200000000, 0.0000002800000000, 0.0002702000000000 ] - [ 0.0001733200000000, -0.0000015000000000, 0.0002724300000000 ] - [ 0.0298888500000000, -0.0001757900000000, -0.0012508500000000 ] - [ 0.0000168100000000, -0.0000017200000000, -0.0005188300000000 ] - [ 0.0000253800000000, -0.0000009400000000, -0.0004764400000000 ] - [ 0.0003711900000000, -0.0000022200000000, 0.0004982100000000 ] - [ 0.0003746300000000, 0.0000037500000000, 0.0005017400000000 ] - [ 0.0033335700000000, 0.0000327100000000, -0.0004835300000000 ] - [ 0.0011892900000000, -0.0008464400000000, -0.0006242300000000 ] - [ 0.0012114400000000, 0.0008608500000000, 0.0016489300000000 ]- atom: 9 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0152446300000000, 0.0434236100000000, 0.0115939200000000 ] - [ 0.0000000000000000, 0.0002456800000000, 0.0014514300000000 ] - [ 0.0000000000000000, -0.0002426300000000, 0.0014453500000000 ] - [ 0.0017069700000000, 0.0004589700000000, 0.0073514700000000 ] - [ -0.0017069700000000, 0.0004589700000000, 0.0073514700000000 ] - [ 0.0152446300000000, 0.0434236100000000, 0.0115939200000000 ] - [ 0.0000000000000000, 0.0011952100000000, 0.0020445300000000 ] - [ 0.0000000000000000, -0.0011462800000000, 0.0019226400000000 ] - [ 0.0000000000000000, -0.4990326300000000, -0.0313915400000000 ] - [ -0.0000313400000000, -0.0000029600000000, 0.0016524900000000 ] - [ 0.0000313400000000, -0.0000029600000000, 0.0016524900000000 ] - [ 0.0000000000000000, 0.0032301200000000, 0.0004001200000000 ] - [ 0.0000000000000000, -0.0037162800000000, 0.0013066900000000 ] - [ 0.0000000000000000, 0.0934030300000000, 0.0053105100000000 ] - [ -0.0015393600000000, -0.0000238900000000, 0.0031996400000000 ] - [ 0.0015393600000000, -0.0000238900000000, 0.0031996400000000 ] - [ 0.0000000000000000, -0.0000537000000000, 0.0023108800000000 ] - [ 0.0000000000000000, 0.0032974200000000, 0.0255376700000000 ] - [ 0.0013100700000000, -0.0053758700000000, -0.0089387900000000 ] - [ 0.0000000000000000, 0.0003887200000000, -0.0016917500000000 ] - [ 0.0000000000000000, -0.0003958400000000, -0.0016816600000000 ] - [ -0.0013100700000000, -0.0053758700000000, -0.0089387900000000 ] - [ -0.0901783000000000, 0.0790668400000000, 0.0316604300000000 ] - [ 0.0004340200000000, 0.0005939900000000, -0.0007844200000000 ] - [ -0.0004329200000000, -0.0005915600000000, -0.0007832000000000 ] - [ -0.0009414900000000, -0.0018181200000000, -0.0013311800000000 ] - [ 0.0006752500000000, 0.0013786100000000, -0.0014069900000000 ] - [ 0.0111949500000000, -0.0287417600000000, 0.0041966500000000 ] - [ 0.0005040800000000, -0.0003020000000000, -0.0007389300000000 ] - [ -0.0005545000000000, 0.0003768100000000, -0.0007328900000000 ] - [ 0.0009414900000000, -0.0018181200000000, -0.0013311800000000 ] - [ 0.0005545000000000, 0.0003768100000000, -0.0007328900000000 ] - [ -0.0005040800000000, -0.0003020000000000, -0.0007389300000000 ] - [ 0.0901783000000000, 0.0790668400000000, 0.0316604300000000 ] - [ -0.0111949500000000, -0.0287417600000000, 0.0041966500000000 ] - [ -0.0006752500000000, 0.0013786100000000, -0.0014069900000000 ] - [ 0.0004329200000000, -0.0005915600000000, -0.0007832000000000 ] - [ -0.0004340200000000, 0.0005939900000000, -0.0007844200000000 ] - [ 0.0000000000000000, -0.0094230400000000, -0.0008612600000000 ] - [ 0.0000000000000000, -0.0000030900000000, -0.0008736600000000 ] - [ 0.0000000000000000, -0.0000159200000000, -0.0018564600000000 ] - [ 0.0000000000000000, -0.0000391700000000, -0.0000354400000000 ] - [ 0.0000000000000000, 0.2078855300000000, -0.0874748700000000 ] - [ 0.0000000000000000, 0.0000020000000000, -0.0009560200000000 ] - [ 0.0000000000000000, 0.0003494900000000, 0.0014003000000000 ] - [ 0.0000000000000000, -0.0000046200000000, -0.0008861100000000 ] - [ 0.0000000000000000, 0.0346180500000000, 0.0184317700000000 ] - [ 0.0003846200000000, 0.0000057200000000, -0.0018688400000000 ] - [ -0.0003846200000000, 0.0000057200000000, -0.0018688400000000 ] - [ 0.0000000000000000, -0.0007326300000000, -0.0006541100000000 ] - [ 0.0000000000000000, 0.0008355000000000, -0.0007069700000000 ] - [ 0.0000000000000000, -0.0083997000000000, -0.0133294100000000 ] - [ 0.0015991100000000, 0.0004290000000000, -0.0026506700000000 ] - [ -0.0015991100000000, 0.0004290000000000, -0.0026506700000000 ]- atom: 9 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0164300400000000, -0.0433113300000000, -0.0125139600000000 ] - [ 0.0000000000000000, 0.0006690300000000, -0.0022244700000000 ] - [ 0.0000000000000000, -0.0006711900000000, -0.0022176800000000 ] - [ -0.0007923300000000, -0.0004559400000000, -0.0065690600000000 ] - [ 0.0007923300000000, -0.0004559400000000, -0.0065690600000000 ] - [ -0.0164300400000000, -0.0433113300000000, -0.0125139600000000 ] - [ 0.0000000000000000, -0.0002793600000000, -0.0012552400000000 ] - [ 0.0000000000000000, 0.0002310500000000, -0.0011357700000000 ] - [ 0.0000000000000000, 0.4866591800000000, 0.0415462100000000 ] - [ 0.0007161600000000, 0.0000017300000000, -0.0018236900000000 ] - [ -0.0007161600000000, 0.0000017300000000, -0.0018236900000000 ] - [ 0.0000000000000000, -0.0025427800000000, -0.0002131700000000 ] - [ 0.0000000000000000, 0.0030258700000000, -0.0011166900000000 ] - [ 0.0000000000000000, -0.0922097400000000, -0.0057615300000000 ] - [ 0.0008517500000000, 0.0000229800000000, -0.0030157800000000 ] - [ -0.0008517500000000, 0.0000229800000000, -0.0030157800000000 ] - [ 0.0000000000000000, 0.0000505300000000, -0.0023009900000000 ] - [ 0.0000000000000000, -0.0034939000000000, -0.0253685500000000 ] - [ -0.0003977300000000, 0.0053417000000000, 0.0089229800000000 ] - [ 0.0000000000000000, 0.0005324100000000, 0.0016832800000000 ] - [ 0.0000000000000000, -0.0005254600000000, 0.0016754200000000 ] - [ 0.0003977300000000, 0.0053417000000000, 0.0089229800000000 ] - [ 0.0938682800000000, -0.0798957700000000, -0.0329787100000000 ] - [ -0.0002178100000000, 0.0000215400000000, 0.0005622800000000 ] - [ 0.0002166300000000, -0.0000231800000000, 0.0005609100000000 ] - [ 0.0015533800000000, 0.0020298900000000, 0.0015478500000000 ] - [ -0.0012897200000000, -0.0015938700000000, 0.0016221100000000 ] - [ -0.0117718500000000, 0.0289345400000000, -0.0043372700000000 ] - [ -0.0007187400000000, 0.0009169500000000, 0.0009571400000000 ] - [ 0.0007680400000000, -0.0009898400000000, 0.0009498700000000 ] - [ -0.0015533800000000, 0.0020298900000000, 0.0015478500000000 ] - [ -0.0007680400000000, -0.0009898400000000, 0.0009498700000000 ] - [ 0.0007187400000000, 0.0009169500000000, 0.0009571400000000 ] - [ -0.0938682800000000, -0.0798957700000000, -0.0329787100000000 ] - [ 0.0117718500000000, 0.0289345400000000, -0.0043372700000000 ] - [ 0.0012897200000000, -0.0015938700000000, 0.0016221100000000 ] - [ -0.0002166300000000, -0.0000231800000000, 0.0005609100000000 ] - [ 0.0002178100000000, 0.0000215400000000, 0.0005622800000000 ] - [ 0.0000000000000000, 0.0093346500000000, 0.0003309400000000 ] - [ 0.0000000000000000, 0.0000022800000000, 0.0003348600000000 ] - [ 0.0000000000000000, 0.0000143800000000, 0.0023932900000000 ] - [ 0.0000000000000000, 0.0000391900000000, 0.0005725800000000 ] - [ 0.0000000000000000, -0.1950304600000000, 0.0804894100000000 ] - [ 0.0000000000000000, 0.0000010000000000, 0.0004069500000000 ] - [ 0.0000000000000000, -0.0003467700000000, -0.0008567800000000 ] - [ 0.0000000000000000, 0.0000017000000000, 0.0014297800000000 ] - [ 0.0000000000000000, -0.0350090000000000, -0.0208117800000000 ] - [ -0.0003937800000000, -0.0000087800000000, 0.0008584200000000 ] - [ 0.0003937800000000, -0.0000087800000000, 0.0008584200000000 ] - [ 0.0000000000000000, 0.0007236300000000, 0.0016473200000000 ] - [ 0.0000000000000000, -0.0008223300000000, 0.0017064700000000 ] - [ 0.0000000000000000, 0.0084466900000000, 0.0122396300000000 ] - [ -0.0015984800000000, -0.0003909200000000, 0.0036601700000000 ] - [ 0.0015984800000000, -0.0003909200000000, 0.0036601700000000 ]- atom: 9 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0094156100000000, 0.0165448200000000, 0.0012972300000000 ] - [ 0.0000000000000000, -0.0005351900000000, 0.0075982700000000 ] - [ 0.0000000000000000, 0.0005296300000000, 0.0076433600000000 ] - [ 0.0004929100000000, 0.0011555800000000, 0.0062532200000000 ] - [ -0.0004929100000000, 0.0011555800000000, 0.0062532200000000 ] - [ 0.0094156100000000, 0.0165448200000000, 0.0012972300000000 ] - [ 0.0000000000000000, 0.0020497800000000, 0.0076455500000000 ] - [ 0.0000000000000000, -0.0023208200000000, 0.0081567600000000 ] - [ 0.0000000000000000, -0.0388337700000000, -0.4685249400000000 ] - [ -0.0013953400000000, 0.0000044900000000, 0.0075646300000000 ] - [ 0.0013953400000000, 0.0000044900000000, 0.0075646300000000 ] - [ 0.0000000000000000, 0.0006618600000000, 0.0075989700000000 ] - [ 0.0000000000000000, -0.0015602800000000, 0.0092096100000000 ] - [ 0.0000000000000000, -0.0051696000000000, -0.0429210200000000 ] - [ -0.0034507000000000, 0.0003431200000000, 0.0096106200000000 ] - [ 0.0034507000000000, 0.0003431200000000, 0.0096106200000000 ] - [ 0.0000000000000000, -0.0001191100000000, 0.0112039200000000 ] - [ 0.0000000000000000, 0.0560391800000000, 0.0367493700000000 ] - [ 0.0016765600000000, -0.0016931000000000, -0.0022462000000000 ] - [ 0.0000000000000000, 0.0003698300000000, -0.0073416200000000 ] - [ 0.0000000000000000, -0.0003396900000000, -0.0073729600000000 ] - [ -0.0016765600000000, -0.0016931000000000, -0.0022462000000000 ] - [ -0.0556974700000000, 0.0341989500000000, 0.0514713000000000 ] - [ 0.0015681300000000, 0.0015913200000000, -0.0030547700000000 ] - [ -0.0015719300000000, -0.0015937000000000, -0.0030631100000000 ] - [ -0.0006002100000000, -0.0010160700000000, -0.0022778400000000 ] - [ 0.0003337600000000, 0.0004791900000000, -0.0027845200000000 ] - [ 0.0014006100000000, -0.0038973000000000, 0.0073875600000000 ] - [ 0.0020734300000000, -0.0018251500000000, -0.0031878600000000 ] - [ -0.0018305700000000, 0.0013142300000000, -0.0030212400000000 ] - [ 0.0006002100000000, -0.0010160700000000, -0.0022778400000000 ] - [ 0.0018305700000000, 0.0013142300000000, -0.0030212400000000 ] - [ -0.0020734300000000, -0.0018251500000000, -0.0031878600000000 ] - [ 0.0556974700000000, 0.0341989500000000, 0.0514713000000000 ] - [ -0.0014006100000000, -0.0038973000000000, 0.0073875600000000 ] - [ -0.0003337600000000, 0.0004791900000000, -0.0027845200000000 ] - [ 0.0015719300000000, -0.0015937000000000, -0.0030631100000000 ] - [ -0.0015681300000000, 0.0015913200000000, -0.0030547700000000 ] - [ 0.0000000000000000, -0.0037991300000000, 0.0007300000000000 ] - [ 0.0000000000000000, 0.0000087000000000, -0.0028772900000000 ] - [ 0.0000000000000000, -0.0001741900000000, -0.0016659200000000 ] - [ 0.0000000000000000, 0.0001661700000000, -0.0018257900000000 ] - [ 0.0000000000000000, -0.0825493000000000, 0.0790085600000000 ] - [ 0.0000000000000000, -0.0000012700000000, -0.0032471200000000 ] - [ 0.0000000000000000, 0.0007109900000000, -0.0034077100000000 ] - [ 0.0000000000000000, -0.0000691300000000, -0.0033898600000000 ] - [ 0.0000000000000000, 0.0177990500000000, 0.2573525900000000 ] - [ 0.0018018300000000, 0.0000137800000000, -0.0065958200000000 ] - [ -0.0018018300000000, 0.0000137800000000, -0.0065958200000000 ] - [ 0.0000000000000000, -0.0015419100000000, -0.0055984400000000 ] - [ 0.0000000000000000, 0.0017837000000000, -0.0057484200000000 ] - [ 0.0000000000000000, -0.0213358300000000, 0.0281199200000000 ] - [ 0.0052817300000000, -0.0065050000000000, -0.0109011100000000 ] - [ -0.0052817300000000, -0.0065050000000000, -0.0109011100000000 ]- atom: 9 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0103846000000000, -0.0165991100000000, -0.0019020900000000 ] - [ 0.0000000000000000, 0.0014533300000000, -0.0083770000000000 ] - [ 0.0000000000000000, -0.0014458400000000, -0.0084200900000000 ] - [ 0.0004405900000000, -0.0011702900000000, -0.0054420000000000 ] - [ -0.0004405900000000, -0.0011702900000000, -0.0054420000000000 ] - [ -0.0103846000000000, -0.0165991100000000, -0.0019020900000000 ] - [ 0.0000000000000000, -0.0011331600000000, -0.0068735300000000 ] - [ 0.0000000000000000, 0.0014012300000000, -0.0073820700000000 ] - [ 0.0000000000000000, 0.0342702700000000, 0.4492764600000000 ] - [ 0.0020783400000000, -0.0000063700000000, -0.0077389700000000 ] - [ -0.0020783400000000, -0.0000063700000000, -0.0077389700000000 ] - [ 0.0000000000000000, 0.0000450300000000, -0.0074237400000000 ] - [ 0.0000000000000000, 0.0008663800000000, -0.0090612100000000 ] - [ 0.0000000000000000, 0.0059030000000000, 0.0426461600000000 ] - [ 0.0027649100000000, -0.0003390000000000, -0.0094347200000000 ] - [ -0.0027649100000000, -0.0003390000000000, -0.0094347200000000 ] - [ 0.0000000000000000, 0.0001174300000000, -0.0112092300000000 ] - [ 0.0000000000000000, -0.0558387800000000, -0.0362881400000000 ] - [ -0.0007680900000000, 0.0017039500000000, 0.0021670000000000 ] - [ 0.0000000000000000, 0.0005545500000000, 0.0073394900000000 ] - [ 0.0000000000000000, -0.0005839100000000, 0.0073733800000000 ] - [ 0.0007680900000000, 0.0017039500000000, 0.0021670000000000 ] - [ 0.0564820600000000, -0.0344118900000000, -0.0509760400000000 ] - [ -0.0013556100000000, -0.0009751800000000, 0.0028304300000000 ] - [ 0.0013572400000000, 0.0009791800000000, 0.0028379200000000 ] - [ 0.0012099900000000, 0.0012236600000000, 0.0024945200000000 ] - [ -0.0009390300000000, -0.0006785300000000, 0.0030069800000000 ] - [ -0.0020292700000000, 0.0040876300000000, -0.0076116300000000 ] - [ -0.0022890500000000, 0.0024396600000000, 0.0034176100000000 ] - [ 0.0020445500000000, -0.0019297200000000, 0.0032474100000000 ] - [ -0.0012099900000000, 0.0012236600000000, 0.0024945200000000 ] - [ -0.0020445500000000, -0.0019297200000000, 0.0032474100000000 ] - [ 0.0022890500000000, 0.0024396600000000, 0.0034176100000000 ] - [ -0.0564820600000000, -0.0344118900000000, -0.0509760400000000 ] - [ 0.0020292700000000, 0.0040876300000000, -0.0076116300000000 ] - [ 0.0009390300000000, -0.0006785300000000, 0.0030069800000000 ] - [ -0.0013572400000000, 0.0009791800000000, 0.0028379200000000 ] - [ 0.0013556100000000, -0.0009751800000000, 0.0028304300000000 ] - [ 0.0000000000000000, 0.0037492500000000, -0.0013077100000000 ] - [ 0.0000000000000000, -0.0000079700000000, 0.0023371600000000 ] - [ 0.0000000000000000, 0.0001751300000000, 0.0021952700000000 ] - [ 0.0000000000000000, -0.0001646000000000, 0.0023711900000000 ] - [ 0.0000000000000000, 0.0841420000000000, -0.0792961900000000 ] - [ 0.0000000000000000, 0.0000041000000000, 0.0026959700000000 ] - [ 0.0000000000000000, -0.0007224800000000, 0.0039733500000000 ] - [ 0.0000000000000000, 0.0000656200000000, 0.0039403100000000 ] - [ 0.0000000000000000, -0.0155035200000000, -0.2416384300000000 ] - [ -0.0018135600000000, -0.0000173700000000, 0.0055822700000000 ] - [ 0.0018135600000000, -0.0000173700000000, 0.0055822700000000 ] - [ 0.0000000000000000, 0.0015302500000000, 0.0066074900000000 ] - [ 0.0000000000000000, -0.0017720300000000, 0.0067663400000000 ] - [ 0.0000000000000000, 0.0212475500000000, -0.0290431600000000 ] - [ -0.0052956100000000, 0.0065169800000000, 0.0119202700000000 ] - [ 0.0052956100000000, 0.0065169800000000, 0.0119202700000000 ]- atom: 17 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0004569700000000, 0.0000000000000000, -0.0003947700000000 ] - [ 0.0144624400000000, 0.0004600000000000, -0.0004039900000000 ] - [ 0.0144624400000000, -0.0004600000000000, -0.0004039900000000 ] - [ 0.0008320600000000, 0.0000000000000000, 0.0012758700000000 ] - [ -0.0000538000000000, 0.0000000000000000, -0.0004941900000000 ] - [ -0.0004551400000000, 0.0000000000000000, -0.0003988500000000 ] - [ 0.0000384900000000, 0.0004551200000000, 0.0003874100000000 ] - [ 0.0000384900000000, -0.0004551200000000, 0.0003874100000000 ] - [ -0.0000077400000000, -0.0003450300000000, -0.0000943500000000 ] - [ 0.0038077100000000, 0.0000000000000000, -0.0561261300000000 ] - [ 0.0029827400000000, 0.0000000000000000, 0.0557492400000000 ] - [ -0.0034018900000000, 0.0003014900000000, 0.0000650500000000 ] - [ -0.0034018900000000, -0.0003014900000000, 0.0000650500000000 ] - [ -0.0000077400000000, 0.0003450300000000, -0.0000943500000000 ] - [ -0.0003958700000000, 0.0000000000000000, 0.0002013100000000 ] - [ 0.0002913600000000, 0.0000000000000000, -0.0000350000000000 ] - [ -0.4277447900000000, 0.0000000000000000, 0.0085181300000000 ] - [ -0.0000082800000000, 0.0000000000000000, -0.0000082500000000 ] - [ 0.0004393900000000, 0.0000000000000000, 0.0000952400000000 ] - [ -0.0021236400000000, 0.0004602700000000, 0.0000018100000000 ] - [ -0.0021236400000000, -0.0004602700000000, 0.0000018100000000 ] - [ -0.0004839400000000, 0.0000000000000000, -0.0000856200000000 ] - [ 0.0003069300000000, -0.0001029800000000, -0.0001076300000000 ] - [ -0.0094904800000000, -0.0068129300000000, 0.0106809500000000 ] - [ -0.0097098000000000, -0.0074532700000000, -0.0109158400000000 ] - [ 0.0017321600000000, 0.0007126400000000, 0.0013667300000000 ] - [ 0.0010767200000000, 0.0004803300000000, -0.0011213400000000 ] - [ -0.0003068900000000, 0.0001102100000000, -0.0001092700000000 ] - [ -0.0001783900000000, 0.0003568800000000, 0.0001266200000000 ] - [ 0.0000376900000000, -0.0002597900000000, 0.0000981100000000 ] - [ 0.0010767200000000, -0.0004803300000000, -0.0011213400000000 ] - [ -0.0001783900000000, -0.0003568800000000, 0.0001266200000000 ] - [ 0.0000376900000000, 0.0002597900000000, 0.0000981100000000 ] - [ -0.0003068900000000, -0.0001102100000000, -0.0001092700000000 ] - [ 0.0003069300000000, 0.0001029800000000, -0.0001076300000000 ] - [ 0.0017321600000000, -0.0007126400000000, 0.0013667300000000 ] - [ -0.0094904800000000, 0.0068129300000000, 0.0106809500000000 ] - [ -0.0097098000000000, 0.0074532700000000, -0.0109158400000000 ] - [ -0.0000010100000000, 0.0000000000000000, -0.0002702300000000 ] - [ -0.0034159100000000, 0.0000000000000000, -0.0002661900000000 ] - [ -0.0004281800000000, 0.0000000000000000, 0.0002680600000000 ] - [ 0.0000239700000000, 0.0000000000000000, 0.0002746100000000 ] - [ 0.0000077400000000, 0.0000000000000000, -0.0002719400000000 ] - [ 0.0263778400000000, 0.0000000000000000, -0.0002473100000000 ] - [ 0.0011584800000000, 0.0000000000000000, 0.0003113100000000 ] - [ 0.0000826900000000, 0.0000000000000000, 0.0002747500000000 ] - [ -0.0000001900000000, 0.0000043600000000, -0.0004955800000000 ] - [ 0.1796819500000000, 0.0000000000000000, -0.1010105200000000 ] - [ 0.1719479700000000, 0.0000000000000000, 0.0927291300000000 ] - [ 0.0300049600000000, -0.0005549500000000, -0.0000274400000000 ] - [ 0.0300049600000000, 0.0005549500000000, -0.0000274400000000 ] - [ -0.0000001900000000, -0.0000043600000000, -0.0004955800000000 ] - [ 0.0000094000000000, 0.0000000000000000, 0.0005036000000000 ] - [ 0.0000059100000000, 0.0000000000000000, 0.0005052800000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0008631300000000, 0.0000000000000000, 0.0109002600000000 ] - [ 0.0000000000000000, -0.0057207600000000, 0.0086300400000000 ] - [ 0.0000000000000000, 0.0057207600000000, 0.0086300400000000 ] - [ 0.0066617500000000, 0.0000000000000000, 0.0093305700000000 ] - [ -0.0066617500000000, 0.0000000000000000, 0.0093305700000000 ] - [ 0.0008631300000000, 0.0000000000000000, 0.0109002600000000 ] - [ 0.0000000000000000, 0.0017956400000000, 0.0116247100000000 ] - [ 0.0000000000000000, -0.0017956400000000, 0.0116247100000000 ] - [ 0.0000000000000000, 0.0019619700000000, 0.0111434200000000 ] - [ -0.0249038100000000, 0.0000000000000000, 0.0364015900000000 ] - [ 0.0249038100000000, 0.0000000000000000, 0.0364015900000000 ] - [ 0.0000000000000000, 0.0260088400000000, 0.0366617300000000 ] - [ 0.0000000000000000, -0.0260088400000000, 0.0366617300000000 ] - [ 0.0000000000000000, -0.0019619700000000, 0.0111434200000000 ] - [ -0.0026438200000000, 0.0000000000000000, 0.0112595800000000 ] - [ 0.0026438200000000, 0.0000000000000000, 0.0112595800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.5636205700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0161591400000000 ] - [ -0.0001800400000000, 0.0000000000000000, -0.0102994000000000 ] - [ 0.0000000000000000, 0.0011029800000000, -0.0103104600000000 ] - [ 0.0000000000000000, -0.0011029800000000, -0.0103104600000000 ] - [ 0.0001800400000000, 0.0000000000000000, -0.0102994000000000 ] - [ 0.0021016800000000, -0.0021258600000000, -0.0043357100000000 ] - [ 0.0054183200000000, 0.0059473400000000, -0.0057174000000000 ] - [ -0.0054183200000000, -0.0059473400000000, -0.0057174000000000 ] - [ -0.0053113100000000, -0.0052354100000000, -0.0054591400000000 ] - [ 0.0053113100000000, 0.0052354100000000, -0.0054591400000000 ] - [ -0.0021016800000000, 0.0021258600000000, -0.0043357100000000 ] - [ 0.0019154200000000, -0.0014784800000000, -0.0041103800000000 ] - [ -0.0019154200000000, 0.0014784800000000, -0.0041103800000000 ] - [ 0.0053113100000000, -0.0052354100000000, -0.0054591400000000 ] - [ 0.0019154200000000, 0.0014784800000000, -0.0041103800000000 ] - [ -0.0019154200000000, -0.0014784800000000, -0.0041103800000000 ] - [ -0.0021016800000000, -0.0021258600000000, -0.0043357100000000 ] - [ 0.0021016800000000, 0.0021258600000000, -0.0043357100000000 ] - [ -0.0053113100000000, 0.0052354100000000, -0.0054591400000000 ] - [ 0.0054183200000000, -0.0059473400000000, -0.0057174000000000 ] - [ -0.0054183200000000, 0.0059473400000000, -0.0057174000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0039883200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0013377300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007435400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0033993200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0047334100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0103035200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0097982500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0042155800000000 ] - [ 0.0000000000000000, -0.0025800500000000, -0.0093672600000000 ] - [ -0.1030629400000000, 0.0000000000000000, 0.1157171900000000 ] - [ 0.1030629400000000, 0.0000000000000000, 0.1157171900000000 ] - [ 0.0000000000000000, 0.1078399000000000, 0.1188780400000000 ] - [ 0.0000000000000000, -0.1078399000000000, 0.1188780400000000 ] - [ 0.0000000000000000, 0.0025800500000000, -0.0093672600000000 ] - [ 0.0025850100000000, 0.0000000000000000, -0.0083342100000000 ] - [ -0.0025850100000000, 0.0000000000000000, -0.0083342100000000 ]- atom: 19 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0301191800000000, 0.0000000000000000, 0.0163950300000000 ] - [ 0.0000119000000000, 0.0004994400000000, -0.0003654400000000 ] - [ 0.0000119000000000, -0.0004994400000000, -0.0003654400000000 ] - [ 0.0301191800000000, 0.0000000000000000, -0.0163950300000000 ] - [ -0.0147834700000000, 0.0000000000000000, -0.0004555100000000 ] - [ -0.0147834700000000, 0.0000000000000000, 0.0004555100000000 ] - [ 0.0000119000000000, 0.0004994400000000, 0.0003654400000000 ] - [ 0.0000119000000000, -0.0004994400000000, 0.0003654400000000 ] - [ -0.0052052800000000, 0.0005162300000000, 0.0011265500000000 ] - [ 0.0004079300000000, 0.0000000000000000, -0.0002099700000000 ] - [ -0.0004152100000000, 0.0000000000000000, -0.0001809700000000 ] - [ -0.0052052800000000, -0.0005162300000000, -0.0011265500000000 ] - [ -0.0052052800000000, 0.0005162300000000, -0.0011265500000000 ] - [ -0.0052052800000000, -0.0005162300000000, 0.0011265500000000 ] - [ -0.0004152100000000, 0.0000000000000000, 0.0001809700000000 ] - [ 0.0004079300000000, 0.0000000000000000, 0.0002099700000000 ] - [ -0.0000213500000000, 0.0000000000000000, -0.0006420500000000 ] - [ -0.0000213500000000, 0.0000000000000000, 0.0006420500000000 ] - [ -0.0508737000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000020900000000, 0.0004483900000000, 0.0000000000000000 ] - [ -0.0000020900000000, -0.0004483900000000, 0.0000000000000000 ] - [ 0.0054806300000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0015337100000000, -0.0047334800000000, -0.0087498000000000 ] - [ 0.0000755200000000, 0.0002782900000000, -0.0000908300000000 ] - [ -0.0000807600000000, -0.0002761000000000, -0.0000976700000000 ] - [ -0.0015337100000000, 0.0047334800000000, 0.0087498000000000 ] - [ 0.0034395300000000, 0.0017480100000000, -0.0003728600000000 ] - [ 0.0034395300000000, -0.0017480100000000, 0.0003728600000000 ] - [ -0.0000807600000000, 0.0002761000000000, 0.0000976700000000 ] - [ 0.0000755200000000, -0.0002782900000000, 0.0000908300000000 ] - [ 0.0034395300000000, -0.0017480100000000, -0.0003728600000000 ] - [ -0.0000807600000000, -0.0002761000000000, 0.0000976700000000 ] - [ 0.0000755200000000, 0.0002782900000000, 0.0000908300000000 ] - [ 0.0034395300000000, 0.0017480100000000, 0.0003728600000000 ] - [ -0.0015337100000000, 0.0047334800000000, -0.0087498000000000 ] - [ -0.0015337100000000, -0.0047334800000000, 0.0087498000000000 ] - [ 0.0000755200000000, -0.0002782900000000, -0.0000908300000000 ] - [ -0.0000807600000000, 0.0002761000000000, -0.0000976700000000 ] - [ 0.0115260700000000, 0.0000000000000000, 0.0168862900000000 ] - [ -0.0000052000000000, 0.0000000000000000, -0.0002955500000000 ] - [ 0.0115260700000000, 0.0000000000000000, -0.0168862900000000 ] - [ -0.0000052000000000, 0.0000000000000000, 0.0002955500000000 ] - [ 0.0009558100000000, 0.0000000000000000, -0.0004218500000000 ] - [ 0.0000076100000000, 0.0000000000000000, -0.0002370400000000 ] - [ 0.0009558100000000, 0.0000000000000000, 0.0004218500000000 ] - [ 0.0000076100000000, 0.0000000000000000, 0.0002370400000000 ] - [ 0.0007081800000000, -0.0001846000000000, -0.0011467200000000 ] - [ -0.0000970700000000, 0.0000000000000000, -0.0003290000000000 ] - [ 0.0001735600000000, 0.0000000000000000, -0.0002608400000000 ] - [ 0.0007081800000000, 0.0001846000000000, 0.0011467200000000 ] - [ 0.0007081800000000, -0.0001846000000000, 0.0011467200000000 ] - [ 0.0007081800000000, 0.0001846000000000, -0.0011467200000000 ] - [ 0.0001735600000000, 0.0000000000000000, 0.0002608400000000 ] - [ -0.0000970700000000, 0.0000000000000000, 0.0003290000000000 ]- atom: 19 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0295650400000000, 0.0000000000000000, -0.0183195600000000 ] - [ -0.0000128300000000, 0.0004108300000000, -0.0004195900000000 ] - [ -0.0000128300000000, -0.0004108300000000, -0.0004195900000000 ] - [ -0.0295650400000000, 0.0000000000000000, 0.0183195600000000 ] - [ 0.0138848200000000, 0.0000000000000000, 0.0012939000000000 ] - [ 0.0138848200000000, 0.0000000000000000, -0.0012939000000000 ] - [ -0.0000128300000000, 0.0004108300000000, 0.0004195900000000 ] - [ -0.0000128300000000, -0.0004108300000000, 0.0004195900000000 ] - [ 0.0051590500000000, -0.0011932100000000, -0.0013184200000000 ] - [ 0.0002790800000000, 0.0000000000000000, 0.0000318200000000 ] - [ -0.0002739300000000, 0.0000000000000000, 0.0000017500000000 ] - [ 0.0051590500000000, 0.0011932100000000, 0.0013184200000000 ] - [ 0.0051590500000000, -0.0011932100000000, 0.0013184200000000 ] - [ 0.0051590500000000, 0.0011932100000000, -0.0013184200000000 ] - [ -0.0002739300000000, 0.0000000000000000, -0.0000017500000000 ] - [ 0.0002790800000000, 0.0000000000000000, -0.0000318200000000 ] - [ 0.0000218400000000, 0.0000000000000000, 0.0006401000000000 ] - [ 0.0000218400000000, 0.0000000000000000, -0.0006401000000000 ] - [ 0.0522596200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000010500000000, 0.0004720800000000, 0.0000000000000000 ] - [ 0.0000010500000000, -0.0004720800000000, 0.0000000000000000 ] - [ -0.0063934800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0022045700000000, 0.0045272700000000, 0.0085385900000000 ] - [ 0.0001399400000000, 0.0003372700000000, -0.0001248800000000 ] - [ -0.0001365900000000, -0.0003391500000000, -0.0001177900000000 ] - [ 0.0022045700000000, -0.0045272700000000, -0.0085385900000000 ] - [ -0.0040441400000000, -0.0019552200000000, 0.0005742900000000 ] - [ -0.0040441400000000, 0.0019552200000000, -0.0005742900000000 ] - [ -0.0001365900000000, 0.0003391500000000, 0.0001177900000000 ] - [ 0.0001399400000000, -0.0003372700000000, 0.0001248800000000 ] - [ -0.0040441400000000, 0.0019552200000000, 0.0005742900000000 ] - [ -0.0001365900000000, -0.0003391500000000, 0.0001177900000000 ] - [ 0.0001399400000000, 0.0003372700000000, 0.0001248800000000 ] - [ -0.0040441400000000, -0.0019552200000000, -0.0005742900000000 ] - [ 0.0022045700000000, -0.0045272700000000, 0.0085385900000000 ] - [ 0.0022045700000000, 0.0045272700000000, -0.0085385900000000 ] - [ 0.0001399400000000, -0.0003372700000000, -0.0001248800000000 ] - [ -0.0001365900000000, 0.0003391500000000, -0.0001177900000000 ] - [ -0.0114584700000000, 0.0000000000000000, -0.0171971600000000 ] - [ 0.0000040000000000, 0.0000000000000000, -0.0002366900000000 ] - [ -0.0114584700000000, 0.0000000000000000, 0.0171971600000000 ] - [ 0.0000040000000000, 0.0000000000000000, 0.0002366900000000 ] - [ -0.0009496900000000, 0.0000000000000000, -0.0001191100000000 ] - [ -0.0000096700000000, 0.0000000000000000, -0.0003068700000000 ] - [ -0.0009496900000000, 0.0000000000000000, 0.0001191100000000 ] - [ -0.0000096700000000, 0.0000000000000000, 0.0003068700000000 ] - [ -0.0007038100000000, 0.0001859600000000, 0.0001450900000000 ] - [ 0.0000899100000000, 0.0000000000000000, -0.0006724400000000 ] - [ -0.0001693800000000, 0.0000000000000000, -0.0007379800000000 ] - [ -0.0007038100000000, -0.0001859600000000, -0.0001450900000000 ] - [ -0.0007038100000000, 0.0001859600000000, -0.0001450900000000 ] - [ -0.0007038100000000, -0.0001859600000000, 0.0001450900000000 ] - [ -0.0001693800000000, 0.0000000000000000, 0.0007379800000000 ] - [ 0.0000899100000000, 0.0000000000000000, 0.0006724400000000 ]- atom: 19 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0004187100000000, 0.0268443700000000, -0.0010276500000000 ] - [ 0.0000043300000000, 0.0004623400000000, -0.0004105900000000 ] - [ -0.0000047700000000, -0.0004455800000000, -0.0003758500000000 ] - [ 0.0004187100000000, 0.0268443700000000, 0.0010276500000000 ] - [ -0.0004352000000000, 0.0033023500000000, 0.0004056400000000 ] - [ -0.0004352000000000, 0.0033023500000000, -0.0004056400000000 ] - [ 0.0000043300000000, 0.0004623400000000, 0.0004105900000000 ] - [ -0.0000047700000000, -0.0004455800000000, 0.0003758500000000 ] - [ 0.0067951600000000, -0.0056977100000000, -0.0017899900000000 ] - [ 0.0003438500000000, -0.0000317300000000, -0.0000884100000000 ] - [ -0.0003440200000000, -0.0000099500000000, -0.0000884000000000 ] - [ -0.0068076000000000, -0.0050208500000000, -0.0016058500000000 ] - [ 0.0067951600000000, -0.0056977100000000, 0.0017899900000000 ] - [ -0.0068076000000000, -0.0050208500000000, 0.0016058500000000 ] - [ -0.0003440200000000, -0.0000099500000000, 0.0000884000000000 ] - [ 0.0003438500000000, -0.0000317300000000, 0.0000884100000000 ] - [ 0.0000001700000000, -0.0021255100000000, 0.0000006600000000 ] - [ 0.0000001700000000, -0.0021255100000000, -0.0000006600000000 ] - [ 0.0006243000000000, -0.0469041700000000, 0.0000000000000000 ] - [ -0.0000014500000000, 0.0004571900000000, 0.0000000000000000 ] - [ 0.0000012900000000, -0.0004634200000000, 0.0000000000000000 ] - [ -0.0004618000000000, -0.0015179400000000, 0.0000000000000000 ] - [ -0.0069977300000000, 0.0036347900000000, 0.0157972400000000 ] - [ 0.0001133500000000, 0.0003207800000000, -0.0001074400000000 ] - [ -0.0000981900000000, -0.0002946400000000, -0.0001042900000000 ] - [ 0.0075799500000000, 0.0038444400000000, 0.0158873100000000 ] - [ -0.0021158100000000, -0.0009318800000000, 0.0002044100000000 ] - [ 0.0014935800000000, -0.0007096400000000, -0.0000125500000000 ] - [ -0.0001185300000000, 0.0003217800000000, 0.0001147200000000 ] - [ 0.0001031600000000, -0.0002952400000000, 0.0001116500000000 ] - [ 0.0014935800000000, -0.0007096400000000, 0.0000125500000000 ] - [ -0.0000981900000000, -0.0002946400000000, 0.0001042900000000 ] - [ 0.0001133500000000, 0.0003207800000000, 0.0001074400000000 ] - [ -0.0021158100000000, -0.0009318800000000, -0.0002044100000000 ] - [ 0.0075799500000000, 0.0038444400000000, -0.0158873100000000 ] - [ -0.0069977300000000, 0.0036347900000000, -0.0157972400000000 ] - [ 0.0001031600000000, -0.0002952400000000, -0.0001116500000000 ] - [ -0.0001185300000000, 0.0003217800000000, -0.0001147200000000 ] - [ -0.0000107700000000, -0.0066648900000000, -0.0002767400000000 ] - [ -0.0000001600000000, -0.0000139300000000, -0.0002692000000000 ] - [ -0.0000107700000000, -0.0066648900000000, 0.0002767400000000 ] - [ -0.0000001600000000, -0.0000139300000000, 0.0002692000000000 ] - [ -0.0000001000000000, 0.0034670900000000, -0.0002707600000000 ] - [ -0.0000005100000000, 0.0000020000000000, -0.0002725200000000 ] - [ -0.0000001000000000, 0.0034670900000000, 0.0002707600000000 ] - [ -0.0000005100000000, 0.0000020000000000, 0.0002725200000000 ] - [ -0.0009826000000000, 0.0018531900000000, 0.0012437000000000 ] - [ -0.0000020700000000, 0.0002443200000000, -0.0005013000000000 ] - [ 0.0000017900000000, 0.0003083200000000, -0.0005010400000000 ] - [ 0.0009828300000000, 0.0018499500000000, 0.0022428800000000 ] - [ -0.0009826000000000, 0.0018531900000000, -0.0012437000000000 ] - [ 0.0009828300000000, 0.0018499500000000, -0.0022428800000000 ] - [ 0.0000017900000000, 0.0003083200000000, 0.0005010400000000 ] - [ -0.0000020700000000, 0.0002443200000000, 0.0005013000000000 ]- atom: 19 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0194177000000000, 0.0000000000000000, 0.2761443500000000 ] - [ 0.0000205300000000, 0.0014006000000000, -0.0082452000000000 ] - [ 0.0000205300000000, -0.0014006000000000, -0.0082452000000000 ] - [ -0.0169403200000000, 0.0000000000000000, 0.2589316500000000 ] - [ 0.0156898400000000, 0.0000000000000000, 0.0299047500000000 ] - [ -0.0166178800000000, 0.0000000000000000, 0.0292445600000000 ] - [ -0.0000211400000000, -0.0004785500000000, -0.0074732100000000 ] - [ -0.0000211400000000, 0.0004785500000000, -0.0074732100000000 ] - [ 0.0159187800000000, -0.0092787200000000, -0.0022827800000000 ] - [ 0.0020183900000000, 0.0000000000000000, -0.0074604300000000 ] - [ -0.0020283600000000, 0.0000000000000000, -0.0074309800000000 ] - [ -0.0158653400000000, -0.0085852400000000, -0.0021294000000000 ] - [ -0.0158653400000000, 0.0085852400000000, -0.0021294000000000 ] - [ 0.0159187800000000, 0.0092787200000000, -0.0022827800000000 ] - [ 0.0013479000000000, 0.0000000000000000, -0.0072553000000000 ] - [ -0.0013382500000000, 0.0000000000000000, -0.0072871900000000 ] - [ 0.0000929600000000, 0.0000000000000000, -0.0103149100000000 ] - [ -0.0000902200000000, 0.0000000000000000, -0.0103141500000000 ] - [ -0.0011347500000000, 0.0000000000000000, -0.6666393200000000 ] - [ -0.0000002000000000, 0.0004625000000000, 0.0072124500000000 ] - [ -0.0000002000000000, -0.0004625000000000, 0.0072124500000000 ] - [ -0.0004649100000000, 0.0000000000000000, -0.0283507600000000 ] - [ -0.0145224900000000, 0.0194222000000000, 0.0231382200000000 ] - [ -0.0013219200000000, -0.0009264100000000, 0.0027594800000000 ] - [ 0.0013174800000000, 0.0009389300000000, 0.0027518800000000 ] - [ 0.0150177500000000, 0.0193756000000000, 0.0230621300000000 ] - [ 0.0018949200000000, 0.0002557700000000, -0.0043009600000000 ] - [ -0.0025223600000000, 0.0004748000000000, -0.0045419900000000 ] - [ -0.0015320200000000, 0.0015538800000000, 0.0029724900000000 ] - [ 0.0015357900000000, -0.0015408700000000, 0.0029798800000000 ] - [ 0.0018949200000000, -0.0002557700000000, -0.0043009600000000 ] - [ -0.0015320200000000, -0.0015538800000000, 0.0029724900000000 ] - [ 0.0015357900000000, 0.0015408700000000, 0.0029798800000000 ] - [ -0.0025223600000000, -0.0004748000000000, -0.0045419900000000 ] - [ -0.0145224900000000, -0.0194222000000000, 0.0231382200000000 ] - [ 0.0150177500000000, -0.0193756000000000, 0.0230621300000000 ] - [ -0.0013219200000000, 0.0009264100000000, 0.0027594800000000 ] - [ 0.0013174800000000, -0.0009389300000000, 0.0027518800000000 ] - [ 0.0297678900000000, 0.0000000000000000, 0.0123591300000000 ] - [ -0.0000098400000000, 0.0000000000000000, 0.0022900300000000 ] - [ -0.0295177600000000, 0.0000000000000000, 0.0127591300000000 ] - [ 0.0000096600000000, 0.0000000000000000, 0.0028268400000000 ] - [ -0.0028808200000000, 0.0000000000000000, -0.0020260400000000 ] - [ 0.0000078700000000, 0.0000000000000000, 0.0025776800000000 ] - [ 0.0028662700000000, 0.0000000000000000, -0.0014639300000000 ] - [ -0.0000083700000000, 0.0000000000000000, 0.0031221000000000 ] - [ -0.0022252000000000, 0.0030194100000000, 0.0052632600000000 ] - [ -0.0016536900000000, 0.0000000000000000, 0.0052317100000000 ] - [ 0.0018704700000000, 0.0000000000000000, 0.0055145600000000 ] - [ 0.0022136400000000, 0.0030040600000000, 0.0062657900000000 ] - [ 0.0022136400000000, -0.0030040600000000, 0.0062657900000000 ] - [ -0.0022252000000000, -0.0030194100000000, 0.0052632600000000 ] - [ -0.0018594300000000, 0.0000000000000000, 0.0065271400000000 ] - [ 0.0016392000000000, 0.0000000000000000, 0.0062452800000000 ]- atom: 23 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0683649400000000, -0.0783672300000000, -0.0388488600000000 ] - [ -0.0000039600000000, 0.0002926500000000, 0.0009594100000000 ] - [ -0.0000039500000000, -0.0002922800000000, 0.0009537400000000 ] - [ -0.0000018500000000, -0.0008911500000000, 0.0084830300000000 ] - [ -0.0020523600000000, -0.0000602400000000, -0.0009840100000000 ] - [ -0.0290797200000000, -0.0191715700000000, -0.0074390900000000 ] - [ -0.0001082500000000, 0.0008337300000000, 0.0015906800000000 ] - [ -0.0001148300000000, -0.0008294300000000, 0.0016087000000000 ] - [ 0.1787413600000000, -0.0891066400000000, -0.0543100400000000 ] - [ 0.0000601000000000, -0.0000002100000000, 0.0011953600000000 ] - [ -0.0000599000000000, -0.0000012600000000, 0.0011912500000000 ] - [ 0.0014656100000000, 0.0015893200000000, 0.0009934100000000 ] - [ 0.0012947600000000, -0.0013257800000000, 0.0007233900000000 ] - [ 0.0066605500000000, 0.0117856500000000, -0.0017838700000000 ] - [ -0.0009531700000000, -0.0000422400000000, 0.0022178000000000 ] - [ 0.0010261900000000, -0.0000212300000000, 0.0017087700000000 ] - [ -0.0000004700000000, 0.0000471300000000, 0.0017890400000000 ] - [ 0.0014041200000000, 0.0071199600000000, 0.0056266200000000 ] - [ -0.0014739500000000, -0.0072736700000000, -0.0147092400000000 ] - [ 0.0000137800000000, 0.0004277200000000, -0.0012433700000000 ] - [ 0.0000131200000000, -0.0004301500000000, -0.0012301400000000 ] - [ 0.0032828200000000, 0.0017958400000000, 0.0021729900000000 ] - [ -0.3038242700000000, 0.2279027400000000, 0.1190677600000000 ] - [ 0.0003510700000000, 0.0005204400000000, -0.0006052700000000 ] - [ -0.0003506500000000, -0.0005204100000000, -0.0006041900000000 ] - [ -0.0011069500000000, -0.0013801300000000, -0.0019786800000000 ] - [ -0.0002747900000000, 0.0001995700000000, 0.0002117100000000 ] - [ 0.0044893400000000, -0.0013281500000000, 0.0018002200000000 ] - [ 0.0003708100000000, -0.0001315300000000, -0.0005558000000000 ] - [ -0.0002385600000000, 0.0000290600000000, -0.0003800500000000 ] - [ -0.0004473300000000, -0.0000284400000000, 0.0002188100000000 ] - [ 0.0003277600000000, 0.0000662300000000, -0.0004918900000000 ] - [ -0.0002617300000000, -0.0000672500000000, -0.0004288800000000 ] - [ 0.0390124100000000, 0.0083409400000000, 0.0041447300000000 ] - [ -0.0112234600000000, -0.0091936600000000, 0.0020864100000000 ] - [ -0.0008634900000000, 0.0011434000000000, -0.0013422300000000 ] - [ 0.0003506300000000, -0.0005205500000000, -0.0006041900000000 ] - [ -0.0003502000000000, 0.0005211100000000, -0.0006047000000000 ] - [ 0.0390580000000000, -0.0150547200000000, -0.0050762400000000 ] - [ 0.0000011400000000, -0.0000014300000000, -0.0007104000000000 ] - [ 0.0020380600000000, 0.0000529100000000, -0.0005341600000000 ] - [ 0.0000357900000000, -0.0000007400000000, -0.0000261100000000 ] - [ 0.0028911800000000, -0.0200197600000000, -0.0015044100000000 ] - [ -0.0000026100000000, 0.0000014100000000, -0.0007712500000000 ] - [ -0.0003534100000000, -0.0001396200000000, 0.0003561300000000 ] - [ -0.0001185100000000, 0.0000000200000000, -0.0004089900000000 ] - [ 0.0033579100000000, -0.0110222700000000, -0.0142985200000000 ] - [ 0.0002811200000000, -0.0000071200000000, -0.0015049400000000 ] - [ -0.0003024900000000, -0.0000088100000000, -0.0015226300000000 ] - [ -0.0001952900000000, -0.0004710800000000, -0.0004965900000000 ] - [ -0.0001533500000000, 0.0003840100000000, -0.0004152300000000 ] - [ -0.0008372900000000, -0.0036656100000000, -0.0000502600000000 ] - [ 0.0011591500000000, -0.0010006100000000, -0.0021454600000000 ] - [ -0.0012949200000000, -0.0006788500000000, -0.0014902800000000 ]- atom: 23 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0671070600000000, 0.0757136500000000, 0.0368434100000000 ] - [ 0.0000037900000000, 0.0006182900000000, -0.0017508900000000 ] - [ 0.0000045300000000, -0.0006190400000000, -0.0017448400000000 ] - [ 0.0009135200000000, 0.0009003800000000, -0.0077871400000000 ] - [ 0.0011608100000000, 0.0000615700000000, 0.0018182900000000 ] - [ 0.0281980500000000, 0.0193474000000000, 0.0067491400000000 ] - [ 0.0001088500000000, 0.0000753700000000, -0.0008112200000000 ] - [ 0.0001153200000000, -0.0000803000000000, -0.0008298100000000 ] - [ -0.1873434100000000, 0.0950360900000000, 0.0579442000000000 ] - [ 0.0006301700000000, -0.0000001600000000, -0.0013786600000000 ] - [ -0.0006299300000000, -0.0000000700000000, -0.0013752800000000 ] - [ -0.0014833400000000, -0.0009067400000000, -0.0008181500000000 ] - [ -0.0013132200000000, 0.0006411500000000, -0.0005501000000000 ] - [ -0.0068374300000000, -0.0111815200000000, 0.0016459900000000 ] - [ 0.0002663300000000, 0.0000414700000000, -0.0020465700000000 ] - [ -0.0003388900000000, 0.0000206600000000, -0.0015354100000000 ] - [ 0.0000013100000000, -0.0000497400000000, -0.0017967500000000 ] - [ -0.0014020900000000, -0.0071457300000000, -0.0056304300000000 ] - [ 0.0022686000000000, 0.0073041900000000, 0.0148273700000000 ] - [ -0.0000133800000000, 0.0004920000000000, 0.0012490300000000 ] - [ -0.0000128700000000, -0.0004902700000000, 0.0012378300000000 ] - [ -0.0041992100000000, -0.0018136100000000, -0.0022459300000000 ] - [ 0.3132496900000000, -0.2323270700000000, -0.1220887700000000 ] - [ -0.0001370200000000, 0.0000928500000000, 0.0003896700000000 ] - [ 0.0001361600000000, -0.0000929500000000, 0.0003864200000000 ] - [ 0.0017343400000000, 0.0016052400000000, 0.0022145000000000 ] - [ -0.0003341300000000, -0.0004130800000000, -0.0000007300000000 ] - [ -0.0050456600000000, 0.0014965400000000, -0.0020118000000000 ] - [ -0.0005872900000000, 0.0007473200000000, 0.0007782500000000 ] - [ 0.0004560600000000, -0.0006453200000000, 0.0006039600000000 ] - [ -0.0001613000000000, 0.0002391200000000, -0.0000063900000000 ] - [ -0.0005440400000000, -0.0006833000000000, 0.0007142700000000 ] - [ 0.0004794900000000, 0.0006825300000000, 0.0006531200000000 ] - [ -0.0403812300000000, -0.0085950200000000, -0.0043835200000000 ] - [ 0.0118692600000000, 0.0096939700000000, -0.0023277900000000 ] - [ 0.0014893400000000, -0.0013687300000000, 0.0015759400000000 ] - [ -0.0001366200000000, -0.0000933800000000, 0.0003884000000000 ] - [ 0.0001369000000000, 0.0000933700000000, 0.0003874200000000 ] - [ -0.0387464000000000, 0.0147181200000000, 0.0044876200000000 ] - [ 0.0000006000000000, 0.0000004800000000, 0.0001734600000000 ] - [ -0.0020706100000000, -0.0000569700000000, 0.0010858800000000 ] - [ -0.0000374300000000, 0.0000008300000000, 0.0005698300000000 ] - [ -0.0028656500000000, 0.0202311500000000, 0.0009436000000000 ] - [ 0.0000031800000000, 0.0000013800000000, 0.0002308900000000 ] - [ 0.0003554200000000, 0.0001400200000000, 0.0001913700000000 ] - [ 0.0001187300000000, -0.0000034500000000, 0.0009576300000000 ] - [ -0.0033432600000000, 0.0110912300000000, 0.0134235800000000 ] - [ -0.0002886500000000, 0.0000038300000000, 0.0005066200000000 ] - [ 0.0003092100000000, 0.0000054600000000, 0.0005296700000000 ] - [ 0.0002005200000000, 0.0004693800000000, 0.0014990700000000 ] - [ 0.0001585400000000, -0.0003788400000000, 0.0014242100000000 ] - [ 0.0008515100000000, 0.0036862800000000, -0.0009626600000000 ] - [ -0.0011556400000000, 0.0010077100000000, 0.0031544400000000 ] - [ 0.0012955400000000, 0.0006862500000000, 0.0024977700000000 ]- atom: 23 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0778673600000000, 0.1748665800000000, 0.0675303900000000 ] - [ 0.0000015500000000, 0.0006382600000000, -0.0019438700000000 ] - [ 0.0000021900000000, -0.0006390200000000, -0.0019483300000000 ] - [ -0.0000981100000000, 0.0015004300000000, -0.0096577900000000 ] - [ 0.0013824300000000, 0.0002988100000000, 0.0002878500000000 ] - [ 0.0113460700000000, 0.0064194800000000, 0.0024756200000000 ] - [ 0.0000714800000000, 0.0000751900000000, -0.0009915800000000 ] - [ 0.0000429600000000, -0.0000287900000000, -0.0011056500000000 ] - [ -0.0908770000000000, 0.0795629300000000, 0.0348700200000000 ] - [ 0.0006689200000000, -0.0000039700000000, -0.0015545000000000 ] - [ -0.0006701900000000, -0.0000035800000000, -0.0015526400000000 ] - [ -0.0012508400000000, -0.0015807000000000, -0.0010249500000000 ] - [ -0.0008919400000000, 0.0011419300000000, -0.0004888100000000 ] - [ -0.0192525000000000, -0.0284780600000000, 0.0038596400000000 ] - [ 0.0002665400000000, 0.0000037600000000, -0.0020880200000000 ] - [ -0.0003160700000000, -0.0000860100000000, -0.0018447700000000 ] - [ 0.0000043400000000, -0.0000731100000000, -0.0020187400000000 ] - [ -0.0005912100000000, -0.0095682700000000, -0.0053246700000000 ] - [ -0.0041560900000000, 0.0037572800000000, 0.0193402100000000 ] - [ -0.0000101600000000, 0.0004857100000000, 0.0014226300000000 ] - [ -0.0000050600000000, -0.0004936400000000, 0.0014273700000000 ] - [ -0.0023053200000000, -0.0008112300000000, -0.0003576600000000 ] - [ 0.2291147900000000, -0.3181197700000000, -0.1316120900000000 ] - [ -0.0001711100000000, 0.0000633400000000, 0.0004585300000000 ] - [ 0.0001707400000000, -0.0000632100000000, 0.0004579100000000 ] - [ 0.0017990500000000, 0.0017891900000000, 0.0022588900000000 ] - [ -0.0006136300000000, -0.0007953400000000, 0.0003128500000000 ] - [ -0.0017422500000000, 0.0053219100000000, -0.0017795600000000 ] - [ -0.0005947600000000, 0.0007851300000000, 0.0008236100000000 ] - [ 0.0004783200000000, -0.0006549500000000, 0.0007264000000000 ] - [ -0.0004416200000000, 0.0006155100000000, 0.0003817700000000 ] - [ -0.0005134000000000, -0.0006785000000000, 0.0007623600000000 ] - [ 0.0005137600000000, 0.0007417600000000, 0.0007272000000000 ] - [ -0.0086260600000000, -0.0113414400000000, -0.0027035500000000 ] - [ 0.0097311900000000, 0.0413385700000000, -0.0030104700000000 ] - [ 0.0015613200000000, -0.0019273100000000, 0.0016952400000000 ] - [ -0.0001718900000000, -0.0000639500000000, 0.0004592500000000 ] - [ 0.0001700100000000, 0.0000635600000000, 0.0004566900000000 ] - [ -0.0216267300000000, 0.0033241000000000, 0.0019255000000000 ] - [ 0.0000000300000000, -0.0000035400000000, 0.0002384700000000 ] - [ -0.0023098700000000, -0.0002267600000000, 0.0019853500000000 ] - [ -0.0000203200000000, -0.0000353200000000, 0.0006446800000000 ] - [ -0.0147374000000000, 0.0370609700000000, 0.0024691200000000 ] - [ 0.0000013500000000, 0.0000009300000000, 0.0002984400000000 ] - [ 0.0001915700000000, 0.0002718800000000, -0.0000256000000000 ] - [ 0.0000551100000000, 0.0000023800000000, 0.0010397100000000 ] - [ -0.0095423800000000, 0.0069215500000000, 0.0141019700000000 ] - [ -0.0003323500000000, 0.0000061300000000, 0.0006451200000000 ] - [ 0.0003465600000000, 0.0000077600000000, 0.0006655300000000 ] - [ 0.0001692400000000, 0.0006002800000000, 0.0016266200000000 ] - [ 0.0001253900000000, -0.0004687700000000, 0.0015268200000000 ] - [ 0.0016919700000000, 0.0061491600000000, -0.0023579300000000 ] - [ -0.0010696500000000, 0.0013864300000000, 0.0030453100000000 ] - [ 0.0008983800000000, 0.0009443600000000, 0.0024441000000000 ]- atom: 23 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0846755100000000, -0.1832131700000000, -0.0730667100000000 ] - [ -0.0000019300000000, 0.0002700600000000, 0.0011622800000000 ] - [ -0.0000017500000000, -0.0002730900000000, 0.0011673400000000 ] - [ 0.0010078200000000, -0.0015008900000000, 0.0104490400000000 ] - [ -0.0022966100000000, -0.0003041600000000, 0.0004853000000000 ] - [ -0.0123426300000000, -0.0066090900000000, -0.0033147200000000 ] - [ -0.0000719800000000, 0.0008333800000000, 0.0017796000000000 ] - [ -0.0000435000000000, -0.0008848800000000, 0.0018950000000000 ] - [ 0.0874060600000000, -0.0794012300000000, -0.0337517900000000 ] - [ 0.0000180900000000, 0.0000018700000000, 0.0013801300000000 ] - [ -0.0000167800000000, 0.0000005100000000, 0.0013774900000000 ] - [ 0.0012543000000000, 0.0022674100000000, 0.0012119700000000 ] - [ 0.0008952500000000, -0.0018299300000000, 0.0006669100000000 ] - [ 0.0194208200000000, 0.0291968400000000, -0.0041216700000000 ] - [ -0.0009548500000000, -0.0000051400000000, 0.0022706000000000 ] - [ 0.0010049700000000, 0.0000849900000000, 0.0020263900000000 ] - [ -0.0000037300000000, 0.0000693900000000, 0.0020243300000000 ] - [ 0.0006018100000000, 0.0096316500000000, 0.0053274200000000 ] - [ 0.0051056400000000, -0.0037223500000000, -0.0194573200000000 ] - [ 0.0000104200000000, 0.0004327000000000, -0.0014267200000000 ] - [ 0.0000052000000000, -0.0004287300000000, -0.0014296800000000 ] - [ 0.0013968900000000, 0.0008285500000000, 0.0003736100000000 ] - [ -0.2311096500000000, 0.3260700600000000, 0.1350235300000000 ] - [ 0.0003876600000000, 0.0005497500000000, -0.0006780300000000 ] - [ -0.0003878200000000, -0.0005535900000000, -0.0006795400000000 ] - [ -0.0011853300000000, -0.0015766100000000, -0.0020424800000000 ] - [ -0.0000012400000000, 0.0005772000000000, -0.0000924200000000 ] - [ 0.0010817500000000, -0.0050470900000000, 0.0015607200000000 ] - [ 0.0003799900000000, -0.0001734100000000, -0.0006062600000000 ] - [ -0.0002618200000000, 0.0000379500000000, -0.0005069700000000 ] - [ -0.0001746600000000, -0.0003995500000000, -0.0001608100000000 ] - [ 0.0002979900000000, 0.0000610300000000, -0.0005449900000000 ] - [ -0.0002978100000000, -0.0001304000000000, -0.0005074400000000 ] - [ 0.0083086100000000, 0.0111544900000000, 0.0025143100000000 ] - [ -0.0091570600000000, -0.0418884700000000, 0.0027984000000000 ] - [ -0.0009498500000000, 0.0017141600000000, -0.0014807300000000 ] - [ 0.0003883400000000, -0.0005532000000000, -0.0006788900000000 ] - [ -0.0003862900000000, 0.0005504600000000, -0.0006779700000000 ] - [ 0.0218629100000000, -0.0033119200000000, -0.0024799500000000 ] - [ 0.0000015500000000, 0.0000008900000000, -0.0007770700000000 ] - [ 0.0023183600000000, 0.0002231700000000, -0.0014498100000000 ] - [ 0.0000188100000000, 0.0000344400000000, -0.0001064800000000 ] - [ 0.0144026200000000, -0.0367548900000000, -0.0030490600000000 ] - [ -0.0000010400000000, 0.0000000700000000, -0.0008442300000000 ] - [ -0.0001957000000000, -0.0002761400000000, 0.0005705100000000 ] - [ -0.0000556700000000, -0.0000076400000000, -0.0004943800000000 ] - [ 0.0094942600000000, -0.0070552200000000, -0.0150834600000000 ] - [ 0.0003265200000000, -0.0000112000000000, -0.0016525800000000 ] - [ -0.0003420300000000, -0.0000130100000000, -0.0016681200000000 ] - [ -0.0001668400000000, -0.0006077400000000, -0.0006306000000000 ] - [ -0.0001231000000000, 0.0004746300000000, -0.0005241800000000 ] - [ -0.0017129100000000, -0.0061876200000000, 0.0014112400000000 ] - [ 0.0010758200000000, -0.0013934000000000, -0.0020447600000000 ] - [ -0.0009054000000000, -0.0009519100000000, -0.0014462700000000 ]- atom: 23 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0362704300000000, 0.0672371200000000, 0.0629324800000000 ] - [ 0.0000022100000000, 0.0008363200000000, -0.0035080400000000 ] - [ 0.0000032700000000, -0.0008355900000000, -0.0035166800000000 ] - [ 0.0006431300000000, 0.0012102200000000, -0.0124367800000000 ] - [ 0.0018097000000000, -0.0002513600000000, 0.0024775100000000 ] - [ 0.0045212400000000, 0.0020851200000000, 0.0064529300000000 ] - [ 0.0000122000000000, 0.0000110400000000, -0.0025871400000000 ] - [ -0.0000350900000000, 0.0000486600000000, -0.0027271500000000 ] - [ -0.0532645000000000, 0.0321258100000000, 0.0508195900000000 ] - [ 0.0010153200000000, -0.0000023000000000, -0.0030387600000000 ] - [ -0.0010167500000000, -0.0000019100000000, -0.0030310900000000 ] - [ -0.0019936200000000, -0.0010944200000000, -0.0022986700000000 ] - [ -0.0018643400000000, 0.0011684300000000, -0.0028068800000000 ] - [ -0.0013350800000000, -0.0039212500000000, 0.0074502200000000 ] - [ 0.0005047900000000, 0.0000120200000000, -0.0032128800000000 ] - [ -0.0004977700000000, -0.0001185700000000, -0.0030440000000000 ] - [ 0.0000014400000000, -0.0000161500000000, -0.0042246800000000 ] - [ -0.0012471600000000, -0.0108188300000000, -0.0055829300000000 ] - [ -0.0081033700000000, 0.0156841100000000, 0.0229119900000000 ] - [ -0.0000051900000000, 0.0004705600000000, 0.0028611400000000 ] - [ 0.0000021200000000, -0.0004784000000000, 0.0028685300000000 ] - [ -0.0009353200000000, -0.0000949500000000, -0.0043933600000000 ] - [ 0.1206485700000000, -0.1328454200000000, -0.1155492600000000 ] - [ -0.0004604900000000, -0.0001884800000000, 0.0010321700000000 ] - [ 0.0004598000000000, 0.0001898500000000, 0.0010311400000000 ] - [ 0.0023968800000000, 0.0022523400000000, 0.0031258500000000 ] - [ -0.0002029500000000, -0.0003127500000000, 0.0002978100000000 ] - [ -0.0022107700000000, 0.0017775800000000, -0.0029410100000000 ] - [ -0.0008236600000000, 0.0009741900000000, 0.0013426800000000 ] - [ 0.0007255500000000, -0.0007997800000000, 0.0012796300000000 ] - [ -0.0001967500000000, 0.0003802600000000, 0.0001651000000000 ] - [ -0.0007259000000000, -0.0008490200000000, 0.0012700300000000 ] - [ 0.0007625500000000, 0.0009099000000000, 0.0012710100000000 ] - [ -0.0045169900000000, -0.0027090400000000, -0.0102896900000000 ] - [ 0.0025213100000000, 0.0030639300000000, -0.0096919300000000 ] - [ 0.0017631900000000, -0.0016931600000000, 0.0025811800000000 ] - [ -0.0004609800000000, 0.0001885000000000, 0.0010336400000000 ] - [ 0.0004590700000000, -0.0001888500000000, 0.0010291200000000 ] - [ -0.0053210600000000, 0.0018610600000000, -0.0062770000000000 ] - [ -0.0000005900000000, -0.0000026200000000, 0.0007444800000000 ] - [ -0.0032903900000000, -0.0002130800000000, 0.0020455200000000 ] - [ 0.0000149000000000, -0.0000434000000000, 0.0012174200000000 ] - [ -0.0004113100000000, 0.0014005200000000, -0.0074677100000000 ] - [ 0.0000017800000000, 0.0000016600000000, 0.0008700600000000 ] - [ 0.0004739800000000, -0.0001505500000000, 0.0009319000000000 ] - [ 0.0000333700000000, 0.0000056400000000, 0.0014979100000000 ] - [ -0.0138793800000000, 0.0171928900000000, 0.0153412600000000 ] - [ -0.0006823700000000, -0.0000011100000000, 0.0018238400000000 ] - [ 0.0007079900000000, 0.0000006500000000, 0.0018544000000000 ] - [ 0.0002665300000000, 0.0008161000000000, 0.0028246600000000 ] - [ 0.0002239100000000, -0.0007967700000000, 0.0027853600000000 ] - [ 0.0002214000000000, 0.0038755100000000, -0.0047492700000000 ] - [ -0.0014243200000000, 0.0015513700000000, 0.0041136700000000 ] - [ 0.0009803300000000, 0.0010964100000000, 0.0030906900000000 ]- atom: 23 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0379495600000000, -0.0685264700000000, -0.0633188100000000 ] - [ -0.0000027100000000, 0.0000744400000000, 0.0027270100000000 ] - [ -0.0000027800000000, -0.0000753700000000, 0.0027361400000000 ] - [ 0.0002675100000000, -0.0012222500000000, 0.0132786500000000 ] - [ -0.0027352900000000, 0.0002526400000000, -0.0017318500000000 ] - [ -0.0054311900000000, -0.0021411600000000, -0.0073140800000000 ] - [ -0.0000126300000000, 0.0008999000000000, 0.0033746200000000 ] - [ 0.0000341100000000, -0.0009602400000000, 0.0035139000000000 ] - [ 0.0528852200000000, -0.0325023200000000, -0.0516327100000000 ] - [ -0.0003289100000000, 0.0000018800000000, 0.0028651700000000 ] - [ 0.0003301800000000, 0.0000003200000000, 0.0028566500000000 ] - [ 0.0020072700000000, 0.0017866600000000, 0.0024767200000000 ] - [ 0.0018763800000000, -0.0018614200000000, 0.0029860300000000 ] - [ 0.0012887900000000, 0.0046137600000000, -0.0075514200000000 ] - [ -0.0011915600000000, -0.0000122300000000, 0.0033923600000000 ] - [ 0.0011851300000000, 0.0001175400000000, 0.0032243300000000 ] - [ -0.0000009300000000, 0.0000140600000000, 0.0042284700000000 ] - [ 0.0012404500000000, 0.0107776300000000, 0.0055942100000000 ] - [ 0.0091855400000000, -0.0160024600000000, -0.0232901100000000 ] - [ 0.0000053100000000, 0.0004499100000000, -0.0028635800000000 ] - [ -0.0000020600000000, -0.0004427200000000, -0.0028687600000000 ] - [ 0.0000125400000000, 0.0000970000000000, 0.0044498900000000 ] - [ -0.1204280200000000, 0.1337064200000000, 0.1155934400000000 ] - [ 0.0006764600000000, 0.0008036700000000, -0.0012520500000000 ] - [ -0.0006764800000000, -0.0008052500000000, -0.0012531200000000 ] - [ -0.0017952100000000, -0.0020500000000000, -0.0029206900000000 ] - [ -0.0004159500000000, 0.0000937300000000, -0.0000706900000000 ] - [ 0.0016008000000000, -0.0015622400000000, 0.0027224100000000 ] - [ 0.0006077800000000, -0.0003587900000000, -0.0011219600000000 ] - [ -0.0005092900000000, 0.0001846400000000, -0.0010572800000000 ] - [ -0.0004227800000000, -0.0001626100000000, 0.0000646100000000 ] - [ 0.0005105100000000, 0.0002328700000000, -0.0010498200000000 ] - [ -0.0005461900000000, -0.0002954200000000, -0.0010486200000000 ] - [ 0.0040110300000000, 0.0025093100000000, 0.0100533100000000 ] - [ -0.0018921700000000, -0.0027435500000000, 0.0094998600000000 ] - [ -0.0011539200000000, 0.0014848800000000, -0.0023683000000000 ] - [ 0.0006768600000000, -0.0008043400000000, -0.0012536200000000 ] - [ -0.0006749100000000, 0.0008050100000000, -0.0012507400000000 ] - [ 0.0053008800000000, -0.0018400400000000, 0.0058060900000000 ] - [ 0.0000021300000000, 0.0000017500000000, -0.0012850800000000 ] - [ 0.0033175000000000, 0.0002146200000000, -0.0015120100000000 ] - [ -0.0000164900000000, 0.0000434000000000, -0.0006754600000000 ] - [ 0.0004446000000000, -0.0014486100000000, 0.0068653600000000 ] - [ -0.0000016000000000, 0.0000010400000000, -0.0014156000000000 ] - [ -0.0004804700000000, 0.0001511600000000, -0.0003807600000000 ] - [ -0.0000334200000000, -0.0000089700000000, -0.0009501400000000 ] - [ 0.0136339300000000, -0.0169846400000000, -0.0160929900000000 ] - [ 0.0006753600000000, -0.0000022100000000, -0.0028308900000000 ] - [ -0.0007026300000000, -0.0000041700000000, -0.0028567700000000 ] - [ -0.0002658200000000, -0.0008224600000000, -0.0018257700000000 ] - [ -0.0002227400000000, 0.0008054900000000, -0.0017792800000000 ] - [ -0.0002203200000000, -0.0038560600000000, 0.0037036200000000 ] - [ 0.0014261700000000, -0.0015393200000000, -0.0031002800000000 ] - [ -0.0009855300000000, -0.0010884100000000, -0.0020895600000000 ]- atom: 39 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.2284722400000000, 0.0000000000000000, 0.0610386400000000 ] - [ 0.0000084000000000, 0.0004567100000000, -0.0003973800000000 ] - [ 0.0000084000000000, -0.0004567100000000, -0.0003973800000000 ] - [ 0.0056131500000000, 0.0000000000000000, -0.0167010300000000 ] - [ 0.0047016700000000, 0.0000000000000000, 0.0174352400000000 ] - [ 0.2436416100000000, 0.0000000000000000, -0.0668059600000000 ] - [ 0.0001176200000000, 0.0004543700000000, 0.0003868700000000 ] - [ 0.0001176200000000, -0.0004543700000000, 0.0003868700000000 ] - [ -0.0284060100000000, -0.0003459700000000, -0.0001065700000000 ] - [ 0.0003416200000000, 0.0000000000000000, -0.0001019800000000 ] - [ -0.0003476100000000, 0.0000000000000000, -0.0000867000000000 ] - [ -0.0047350000000000, 0.0003374500000000, 0.0000872200000000 ] - [ -0.0047350000000000, -0.0003374500000000, 0.0000872200000000 ] - [ -0.0284060100000000, 0.0003459700000000, -0.0001065700000000 ] - [ -0.0003803400000000, 0.0000000000000000, -0.0000837400000000 ] - [ 0.0003008100000000, 0.0000000000000000, 0.0002468400000000 ] - [ -0.0000007000000000, 0.0000000000000000, -0.0000074500000000 ] - [ -0.0004286300000000, 0.0000000000000000, -0.0000239500000000 ] - [ 0.0119822600000000, 0.0000000000000000, 0.0295967000000000 ] - [ -0.0000135700000000, 0.0004608400000000, 0.0000041700000000 ] - [ -0.0000135700000000, -0.0004608400000000, 0.0000041700000000 ] - [ 0.0109986300000000, 0.0000000000000000, -0.0296872200000000 ] - [ 0.0390486600000000, -0.0217297600000000, -0.0054357400000000 ] - [ 0.0001039700000000, 0.0003079000000000, -0.0001051300000000 ] - [ -0.0001094400000000, -0.0003058900000000, -0.0001098300000000 ] - [ 0.0023645800000000, 0.0024248200000000, 0.0034147900000000 ] - [ 0.0017449100000000, 0.0022032200000000, -0.0031929600000000 ] - [ 0.0387555200000000, -0.0217629700000000, 0.0051870400000000 ] - [ -0.0001446700000000, 0.0003086900000000, 0.0001536300000000 ] - [ 0.0000745400000000, -0.0003101500000000, 0.0000684300000000 ] - [ 0.0017449100000000, -0.0022032200000000, -0.0031929600000000 ] - [ -0.0001446700000000, -0.0003086900000000, 0.0001536300000000 ] - [ 0.0000745400000000, 0.0003101500000000, 0.0000684300000000 ] - [ 0.0387555200000000, 0.0217629700000000, 0.0051870400000000 ] - [ 0.0390486600000000, 0.0217297600000000, -0.0054357400000000 ] - [ 0.0023645800000000, -0.0024248200000000, 0.0034147900000000 ] - [ 0.0001039700000000, -0.0003079000000000, -0.0001051300000000 ] - [ -0.0001094400000000, 0.0003058900000000, -0.0001098300000000 ] - [ -0.6124875000000000, 0.0000000000000000, 0.0049209700000000 ] - [ -0.0000031800000000, 0.0000000000000000, -0.0002652400000000 ] - [ -0.0064099300000000, 0.0000000000000000, 0.0002711900000000 ] - [ -0.0000483600000000, 0.0000000000000000, 0.0002718700000000 ] - [ 0.0068227500000000, 0.0000000000000000, -0.0002730500000000 ] - [ 0.0000050700000000, 0.0000000000000000, -0.0002713700000000 ] - [ 0.0010785300000000, 0.0000000000000000, 0.0002706200000000 ] - [ 0.0000838500000000, 0.0000000000000000, 0.0002747400000000 ] - [ 0.0033262000000000, 0.0000110200000000, -0.0004788500000000 ] - [ 0.0000271500000000, 0.0000000000000000, -0.0005341200000000 ] - [ 0.0000363400000000, 0.0000000000000000, -0.0004623700000000 ] - [ 0.0006129600000000, -0.0000007700000000, 0.0005035500000000 ] - [ 0.0006129600000000, 0.0000007700000000, 0.0005035500000000 ] - [ 0.0033262000000000, -0.0000110200000000, -0.0004788500000000 ] - [ 0.0002493100000000, 0.0000000000000000, 0.0004002600000000 ] - [ 0.0002539300000000, 0.0000000000000000, 0.0006186500000000 ]- atom: 39 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0010737100000000, 0.0297177500000000, -0.0002048000000000 ] - [ 0.0000000000000000, 0.0004585100000000, -0.0003877000000000 ] - [ 0.0000000000000000, -0.0004541400000000, -0.0004030900000000 ] - [ 0.0004625700000000, 0.0001646900000000, 0.0003738700000000 ] - [ -0.0004625700000000, 0.0001646900000000, 0.0003738700000000 ] - [ -0.0010737100000000, 0.0297177500000000, -0.0002048000000000 ] - [ 0.0000000000000000, 0.0004933300000000, 0.0004595600000000 ] - [ 0.0000000000000000, -0.0004172300000000, 0.0003180500000000 ] - [ 0.0000000000000000, -0.0097170700000000, -0.0038530200000000 ] - [ 0.0003444000000000, -0.0000020300000000, -0.0000921100000000 ] - [ -0.0003444000000000, -0.0000020300000000, -0.0000921100000000 ] - [ 0.0000000000000000, 0.0003252600000000, -0.0000864200000000 ] - [ 0.0000000000000000, -0.0003536300000000, 0.0002614600000000 ] - [ 0.0000000000000000, -0.0090392700000000, 0.0036945800000000 ] - [ -0.0003432200000000, -0.0000964800000000, 0.0000862500000000 ] - [ 0.0003432200000000, -0.0000964800000000, 0.0000862500000000 ] - [ 0.0000000000000000, 0.0000239400000000, -0.0000046100000000 ] - [ 0.0000000000000000, -0.0034172700000000, -0.0000017700000000 ] - [ 0.0004764900000000, -0.0066634000000000, 0.0000148500000000 ] - [ 0.0000000000000000, 0.0004565000000000, -0.0000089800000000 ] - [ 0.0000000000000000, -0.0004652600000000, 0.0000134100000000 ] - [ -0.0004764900000000, -0.0066634000000000, 0.0000148500000000 ] - [ -0.0146365500000000, 0.0032180200000000, 0.0017473800000000 ] - [ 0.0001079800000000, 0.0003098200000000, -0.0001087700000000 ] - [ -0.0001066500000000, -0.0003053300000000, -0.0001061700000000 ] - [ 0.0002539700000000, -0.0001124100000000, -0.0001020000000000 ] - [ -0.0003642100000000, -0.0003352900000000, 0.0003243800000000 ] - [ -0.0151336200000000, 0.0034209400000000, -0.0019534100000000 ] - [ -0.0001281800000000, 0.0003467400000000, 0.0000935800000000 ] - [ 0.0000890400000000, -0.0002705300000000, 0.0001248600000000 ] - [ -0.0002539700000000, -0.0001124100000000, -0.0001020000000000 ] - [ -0.0000890400000000, -0.0002705300000000, 0.0001248600000000 ] - [ 0.0001281800000000, 0.0003467400000000, 0.0000935800000000 ] - [ 0.0146365500000000, 0.0032180200000000, 0.0017473800000000 ] - [ 0.0151336200000000, 0.0034209400000000, -0.0019534100000000 ] - [ 0.0003642100000000, -0.0003352900000000, 0.0003243800000000 ] - [ 0.0001066500000000, -0.0003053300000000, -0.0001061700000000 ] - [ -0.0001079800000000, 0.0003098200000000, -0.0001087700000000 ] - [ 0.0000000000000000, -0.0491158600000000, -0.0006763500000000 ] - [ 0.0000000000000000, -0.0000031000000000, -0.0002644700000000 ] - [ 0.0000000000000000, -0.0002486100000000, 0.0002720000000000 ] - [ 0.0000000000000000, -0.0000455700000000, 0.0002689600000000 ] - [ 0.0000000000000000, 0.0064770700000000, -0.0002768400000000 ] - [ 0.0000000000000000, 0.0000032400000000, -0.0002719700000000 ] - [ 0.0000000000000000, 0.0001074000000000, 0.0002710000000000 ] - [ 0.0000000000000000, 0.0000119800000000, 0.0002733000000000 ] - [ 0.0000000000000000, 0.0025992100000000, 0.0018146900000000 ] - [ -0.0000035000000000, -0.0000032700000000, -0.0004994000000000 ] - [ 0.0000035000000000, -0.0000032700000000, -0.0004994000000000 ] - [ 0.0000000000000000, -0.0000149900000000, 0.0004718200000000 ] - [ 0.0000000000000000, -0.0000133800000000, 0.0005325700000000 ] - [ 0.0000000000000000, 0.0025946400000000, -0.0028167600000000 ] - [ 0.0000018900000000, 0.0004879200000000, 0.0005018000000000 ] - [ -0.0000018900000000, 0.0004879200000000, 0.0005018000000000 ]- atom: 39 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0638827000000000, 0.0000000000000000, 0.0535273600000000 ] - [ 0.0000000000000000, 0.0007957200000000, -0.0031706900000000 ] - [ 0.0000000000000000, -0.0007957200000000, -0.0031706900000000 ] - [ 0.0013595200000000, 0.0000000000000000, -0.0074497100000000 ] - [ -0.0013595200000000, 0.0000000000000000, -0.0074497100000000 ] - [ -0.0638827000000000, 0.0000000000000000, 0.0535273600000000 ] - [ 0.0000000000000000, 0.0003329000000000, -0.0025102600000000 ] - [ 0.0000000000000000, -0.0003329000000000, -0.0025102600000000 ] - [ 0.0000000000000000, -0.0009162200000000, 0.0009573700000000 ] - [ 0.0009455300000000, 0.0000000000000000, -0.0026852900000000 ] - [ -0.0009455300000000, 0.0000000000000000, -0.0026852900000000 ] - [ 0.0000000000000000, -0.0017795500000000, -0.0018456800000000 ] - [ 0.0000000000000000, 0.0017795500000000, -0.0018456800000000 ] - [ 0.0000000000000000, 0.0009162200000000, 0.0009573700000000 ] - [ -0.0000386900000000, 0.0000000000000000, -0.0020106300000000 ] - [ 0.0000386900000000, 0.0000000000000000, -0.0020106300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0036950000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010231600000000 ] - [ 0.0173474200000000, 0.0000000000000000, 0.0124468200000000 ] - [ 0.0000000000000000, 0.0004323100000000, 0.0025572700000000 ] - [ 0.0000000000000000, -0.0004323100000000, 0.0025572700000000 ] - [ -0.0173474200000000, 0.0000000000000000, 0.0124468200000000 ] - [ -0.0044530400000000, 0.0020921300000000, -0.0061557000000000 ] - [ -0.0003994200000000, -0.0001345000000000, 0.0009053400000000 ] - [ 0.0003994200000000, 0.0001345000000000, 0.0009053400000000 ] - [ 0.0011167100000000, 0.0018215000000000, 0.0018868600000000 ] - [ -0.0011167100000000, -0.0018215000000000, 0.0018868600000000 ] - [ 0.0044530400000000, -0.0020921300000000, -0.0061557000000000 ] - [ -0.0004828000000000, 0.0006042400000000, 0.0010576300000000 ] - [ 0.0004828000000000, -0.0006042400000000, 0.0010576300000000 ] - [ -0.0011167100000000, 0.0018215000000000, 0.0018868600000000 ] - [ -0.0004828000000000, -0.0006042400000000, 0.0010576300000000 ] - [ 0.0004828000000000, 0.0006042400000000, 0.0010576300000000 ] - [ 0.0044530400000000, 0.0020921300000000, -0.0061557000000000 ] - [ -0.0044530400000000, -0.0020921300000000, -0.0061557000000000 ] - [ 0.0011167100000000, -0.0018215000000000, 0.0018868600000000 ] - [ -0.0003994200000000, 0.0001345000000000, 0.0009053400000000 ] - [ 0.0003994200000000, -0.0001345000000000, 0.0009053400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0996389700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006460700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0018052800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0012631200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0013769900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007301400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003647600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011105600000000 ] - [ 0.0000000000000000, 0.0001459600000000, -0.0010704200000000 ] - [ -0.0006189900000000, 0.0000000000000000, 0.0015657300000000 ] - [ 0.0006189900000000, 0.0000000000000000, 0.0015657300000000 ] - [ 0.0000000000000000, 0.0008202400000000, 0.0025122100000000 ] - [ 0.0000000000000000, -0.0008202400000000, 0.0025122100000000 ] - [ 0.0000000000000000, -0.0001459600000000, -0.0010704200000000 ] - [ -0.0000829400000000, 0.0000000000000000, 0.0016947400000000 ] - [ 0.0000829400000000, 0.0000000000000000, 0.0016947400000000 ]- atom: 39 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0631297000000000, 0.0000000000000000, -0.0535411800000000 ] - [ 0.0000000000000000, 0.0001189500000000, 0.0023957700000000 ] - [ 0.0000000000000000, -0.0001189500000000, 0.0023957700000000 ] - [ -0.0004585600000000, 0.0000000000000000, 0.0082539900000000 ] - [ 0.0004585600000000, 0.0000000000000000, 0.0082539900000000 ] - [ 0.0631297000000000, 0.0000000000000000, -0.0535411800000000 ] - [ 0.0000000000000000, 0.0005851900000000, 0.0032929600000000 ] - [ 0.0000000000000000, -0.0005851900000000, 0.0032929600000000 ] - [ 0.0000000000000000, 0.0002728600000000, -0.0011006100000000 ] - [ -0.0002625400000000, 0.0000000000000000, 0.0025134200000000 ] - [ 0.0002625400000000, 0.0000000000000000, 0.0025134200000000 ] - [ 0.0000000000000000, 0.0024725400000000, 0.0020254000000000 ] - [ 0.0000000000000000, -0.0024725400000000, 0.0020254000000000 ] - [ 0.0000000000000000, -0.0002728600000000, -0.0011006100000000 ] - [ -0.0006490600000000, 0.0000000000000000, 0.0021955800000000 ] - [ 0.0006490600000000, 0.0000000000000000, 0.0021955800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0037007800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010470100000000 ] - [ -0.0167401900000000, 0.0000000000000000, -0.0126792700000000 ] - [ 0.0000000000000000, 0.0004900800000000, -0.0025650800000000 ] - [ 0.0000000000000000, -0.0004900800000000, -0.0025650800000000 ] - [ 0.0167401900000000, 0.0000000000000000, -0.0126792700000000 ] - [ 0.0051092900000000, -0.0023128200000000, 0.0059237600000000 ] - [ 0.0006157600000000, 0.0007500200000000, -0.0011287600000000 ] - [ -0.0006157600000000, -0.0007500200000000, -0.0011287600000000 ] - [ -0.0005027700000000, -0.0016150600000000, -0.0016778300000000 ] - [ 0.0005027700000000, 0.0016150600000000, -0.0016778300000000 ] - [ -0.0051092900000000, 0.0023128200000000, 0.0059237600000000 ] - [ 0.0002692900000000, 0.0000082700000000, -0.0008424200000000 ] - [ -0.0002692900000000, -0.0000082700000000, -0.0008424200000000 ] - [ 0.0005027700000000, -0.0016150600000000, -0.0016778300000000 ] - [ 0.0002692900000000, -0.0000082700000000, -0.0008424200000000 ] - [ -0.0002692900000000, 0.0000082700000000, -0.0008424200000000 ] - [ -0.0051092900000000, -0.0023128200000000, 0.0059237600000000 ] - [ 0.0051092900000000, 0.0023128200000000, 0.0059237600000000 ] - [ -0.0005027700000000, 0.0016150600000000, -0.0016778300000000 ] - [ 0.0006157600000000, -0.0007500200000000, -0.0011287600000000 ] - [ -0.0006157600000000, 0.0007500200000000, -0.0011287600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0980700800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011666900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0012526200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007310600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008225900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0012819800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001824800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005682400000000 ] - [ 0.0000000000000000, -0.0001434900000000, 0.0000424600000000 ] - [ 0.0006089700000000, 0.0000000000000000, -0.0025801500000000 ] - [ -0.0006089700000000, 0.0000000000000000, -0.0025801500000000 ] - [ 0.0000000000000000, -0.0008320000000000, -0.0015130600000000 ] - [ 0.0000000000000000, 0.0008320000000000, -0.0015130600000000 ] - [ 0.0000000000000000, 0.0001434900000000, 0.0000424600000000 ] - [ 0.0000976300000000, 0.0000000000000000, -0.0007009000000000 ] - [ -0.0000976300000000, 0.0000000000000000, -0.0007009000000000 ]- atom: 43 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0081365200000000, 0.0000000000000000, 0.0050565600000000 ] - [ -0.0000012900000000, 0.0004553200000000, -0.0003877200000000 ] - [ -0.0000012900000000, -0.0004553200000000, -0.0003877200000000 ] - [ -0.0000808100000000, 0.0000000000000000, 0.0025420000000000 ] - [ -0.0009942500000000, 0.0000000000000000, -0.0017557400000000 ] - [ -0.0090555000000000, 0.0000000000000000, -0.0058639700000000 ] - [ -0.0000278200000000, 0.0004567200000000, 0.0003955400000000 ] - [ -0.0000278200000000, -0.0004567200000000, 0.0003955400000000 ] - [ 0.0317173000000000, 0.0001984400000000, -0.0003805100000000 ] - [ 0.0003431300000000, 0.0000000000000000, -0.0000816700000000 ] - [ -0.0003421400000000, 0.0000000000000000, -0.0000884000000000 ] - [ 0.0009421800000000, 0.0003438600000000, 0.0000935800000000 ] - [ 0.0009421800000000, -0.0003438600000000, 0.0000935800000000 ] - [ 0.0317173000000000, -0.0001984400000000, -0.0003805100000000 ] - [ -0.0003481400000000, 0.0000000000000000, 0.0001613700000000 ] - [ 0.0003430300000000, 0.0000000000000000, 0.0000275000000000 ] - [ 0.0000084000000000, 0.0000000000000000, 0.0000056200000000 ] - [ 0.0011608300000000, 0.0000000000000000, 0.0000152600000000 ] - [ 0.0014134700000000, 0.0000000000000000, -0.0028765600000000 ] - [ 0.0000034300000000, 0.0004611000000000, -0.0000051200000000 ] - [ 0.0000034300000000, -0.0004611000000000, -0.0000051200000000 ] - [ 0.0004916100000000, 0.0000000000000000, 0.0028759700000000 ] - [ 0.0031978500000000, -0.0147399400000000, -0.0005298400000000 ] - [ 0.0001099100000000, 0.0003083500000000, -0.0001103100000000 ] - [ -0.0001078600000000, -0.0003084300000000, -0.0001100900000000 ] - [ -0.0000458000000000, -0.0000857200000000, -0.0003708300000000 ] - [ -0.0006601600000000, -0.0003016600000000, 0.0005834200000000 ] - [ 0.0025625600000000, -0.0143985800000000, 0.0003265700000000 ] - [ -0.0001010700000000, 0.0003085000000000, 0.0000978500000000 ] - [ 0.0001128400000000, -0.0003051900000000, 0.0001141000000000 ] - [ -0.0006601600000000, 0.0003016600000000, 0.0005834200000000 ] - [ -0.0001010700000000, -0.0003085000000000, 0.0000978500000000 ] - [ 0.0001128400000000, 0.0003051900000000, 0.0001141000000000 ] - [ 0.0025625600000000, 0.0143985800000000, 0.0003265700000000 ] - [ 0.0031978500000000, 0.0147399400000000, -0.0005298400000000 ] - [ -0.0000458000000000, 0.0000857200000000, -0.0003708300000000 ] - [ 0.0001099100000000, -0.0003083500000000, -0.0001103100000000 ] - [ -0.0001078600000000, 0.0003084300000000, -0.0001100900000000 ] - [ 0.0068211000000000, 0.0000000000000000, -0.0002639800000000 ] - [ 0.0000020900000000, 0.0000000000000000, -0.0002674200000000 ] - [ 0.0010808100000000, 0.0000000000000000, 0.0002651700000000 ] - [ 0.0000122200000000, 0.0000000000000000, 0.0002656000000000 ] - [ -0.0509836700000000, 0.0000000000000000, 0.0003445000000000 ] - [ -0.0000009900000000, 0.0000000000000000, -0.0002749500000000 ] - [ -0.0004275500000000, 0.0000000000000000, 0.0002697800000000 ] - [ -0.0000439800000000, 0.0000000000000000, 0.0002699400000000 ] - [ -0.0080133500000000, 0.0000162300000000, -0.0005146600000000 ] - [ -0.0000086600000000, 0.0000000000000000, -0.0005021700000000 ] - [ -0.0000038200000000, 0.0000000000000000, -0.0005082800000000 ] - [ -0.0000948100000000, -0.0000035300000000, 0.0004963700000000 ] - [ -0.0000948100000000, 0.0000035300000000, 0.0004963700000000 ] - [ -0.0080133500000000, -0.0000162300000000, -0.0005146600000000 ] - [ -0.0002120900000000, 0.0000000000000000, 0.0005940400000000 ] - [ -0.0002263500000000, 0.0000000000000000, 0.0003931100000000 ]- atom: 43 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0004520100000000, -0.0278742200000000, -0.0003691500000000 ] - [ 0.0000000000000000, 0.0004515800000000, -0.0003925200000000 ] - [ 0.0000000000000000, -0.0004578900000000, -0.0003749000000000 ] - [ 0.0004584300000000, -0.0008149100000000, 0.0004112600000000 ] - [ -0.0004584300000000, -0.0008149100000000, 0.0004112600000000 ] - [ -0.0004520100000000, -0.0278742200000000, -0.0003691500000000 ] - [ 0.0000000000000000, 0.0003925200000000, 0.0002708800000000 ] - [ 0.0000000000000000, -0.0005233500000000, 0.0005282100000000 ] - [ 0.0000000000000000, 0.1947677000000000, -0.0803238100000000 ] - [ 0.0003418600000000, 0.0000037000000000, -0.0000810100000000 ] - [ -0.0003418600000000, 0.0000037000000000, -0.0000810100000000 ] - [ 0.0000000000000000, 0.0007002900000000, 0.0008131100000000 ] - [ 0.0000000000000000, -0.0000047800000000, -0.0006213300000000 ] - [ 0.0000000000000000, 0.2081401100000000, 0.0864983900000000 ] - [ -0.0003476500000000, 0.0001725900000000, 0.0001007600000000 ] - [ 0.0003476500000000, 0.0001725900000000, 0.0001007600000000 ] - [ 0.0000000000000000, 0.0000820800000000, 0.0000109200000000 ] - [ 0.0000000000000000, 0.0263758500000000, 0.0000520700000000 ] - [ 0.0004630800000000, 0.0034667500000000, -0.0000255200000000 ] - [ 0.0000000000000000, 0.0004679400000000, -0.0000010500000000 ] - [ 0.0000000000000000, -0.0004539500000000, -0.0000169200000000 ] - [ -0.0004630800000000, 0.0034667500000000, -0.0000255200000000 ] - [ -0.0196935700000000, 0.0366377400000000, 0.0013731600000000 ] - [ 0.0001083400000000, 0.0003064200000000, -0.0001103300000000 ] - [ -0.0001107100000000, -0.0003121800000000, -0.0001137900000000 ] - [ 0.0004447300000000, 0.0003765000000000, -0.0000476500000000 ] - [ -0.0001653000000000, 0.0001698800000000, 0.0002527900000000 ] - [ -0.0205605800000000, 0.0371755700000000, -0.0014758000000000 ] - [ -0.0000502100000000, 0.0001868700000000, 0.0000710900000000 ] - [ 0.0001611500000000, -0.0004248100000000, 0.0001378200000000 ] - [ -0.0004447300000000, 0.0003765000000000, -0.0000476500000000 ] - [ -0.0001611500000000, -0.0004248100000000, 0.0001378200000000 ] - [ 0.0000502100000000, 0.0001868700000000, 0.0000710900000000 ] - [ 0.0196935700000000, 0.0366377400000000, 0.0013731600000000 ] - [ 0.0205605800000000, 0.0371755700000000, -0.0014758000000000 ] - [ 0.0001653000000000, 0.0001698800000000, 0.0002527900000000 ] - [ 0.0001107100000000, -0.0003121800000000, -0.0001137900000000 ] - [ -0.0001083400000000, 0.0003064200000000, -0.0001103300000000 ] - [ 0.0000000000000000, 0.0064770200000000, -0.0002740200000000 ] - [ 0.0000000000000000, 0.0000040300000000, -0.0002696900000000 ] - [ 0.0000000000000000, 0.0001044300000000, 0.0002601900000000 ] - [ 0.0000000000000000, 0.0000842700000000, 0.0002657700000000 ] - [ 0.0000000000000000, -0.5242369200000000, -0.0068691900000000 ] - [ 0.0000000000000000, -0.0000010200000000, -0.0002767000000000 ] - [ 0.0000000000000000, -0.0006414200000000, 0.0002731200000000 ] - [ 0.0000000000000000, -0.0000466300000000, 0.0002677100000000 ] - [ 0.0000000000000000, -0.0018278000000000, -0.0244807000000000 ] - [ -0.0000009100000000, -0.0000145300000000, -0.0005084400000000 ] - [ 0.0000009100000000, -0.0000145300000000, -0.0005084400000000 ] - [ 0.0000000000000000, -0.0000948900000000, 0.0004435000000000 ] - [ 0.0000000000000000, -0.0000848400000000, 0.0005439000000000 ] - [ 0.0000000000000000, -0.0019643100000000, 0.0234638000000000 ] - [ 0.0000067600000000, -0.0029103500000000, 0.0004894300000000 ] - [ -0.0000067600000000, -0.0029103500000000, 0.0004894300000000 ]- atom: 43 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0002995400000000, 0.0000000000000000, 0.0022856400000000 ] - [ 0.0000000000000000, 0.0008466300000000, -0.0034974800000000 ] - [ 0.0000000000000000, -0.0008466300000000, -0.0034974800000000 ] - [ 0.0009078600000000, 0.0000000000000000, 0.0003616900000000 ] - [ -0.0009078600000000, 0.0000000000000000, 0.0003616900000000 ] - [ -0.0002995400000000, 0.0000000000000000, 0.0022856400000000 ] - [ 0.0000000000000000, -0.0001784600000000, -0.0025416600000000 ] - [ 0.0000000000000000, 0.0001784600000000, -0.0025416600000000 ] - [ 0.0000000000000000, -0.0851723300000000, 0.0788895100000000 ] - [ 0.0010262100000000, 0.0000000000000000, -0.0030699700000000 ] - [ -0.0010262100000000, 0.0000000000000000, -0.0030699700000000 ] - [ 0.0000000000000000, 0.0014665400000000, -0.0036030700000000 ] - [ 0.0000000000000000, -0.0014665400000000, -0.0036030700000000 ] - [ 0.0000000000000000, 0.0851723300000000, 0.0788895100000000 ] - [ 0.0008167200000000, 0.0000000000000000, -0.0035816100000000 ] - [ -0.0008167200000000, 0.0000000000000000, -0.0035816100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0044798100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100566200000000 ] - [ 0.0003093700000000, 0.0000000000000000, -0.0017324600000000 ] - [ 0.0000000000000000, 0.0004966300000000, 0.0028520900000000 ] - [ 0.0000000000000000, -0.0004966300000000, 0.0028520900000000 ] - [ -0.0003093700000000, 0.0000000000000000, -0.0017324600000000 ] - [ -0.0009189300000000, 0.0026766200000000, -0.0072767900000000 ] - [ -0.0004636800000000, -0.0001954800000000, 0.0010332300000000 ] - [ 0.0004636800000000, 0.0001954800000000, 0.0010332300000000 ] - [ 0.0002258700000000, -0.0001868600000000, 0.0007675900000000 ] - [ -0.0002258700000000, 0.0001868600000000, 0.0007675900000000 ] - [ 0.0009189300000000, -0.0026766200000000, -0.0072767900000000 ] - [ -0.0008780300000000, 0.0009913900000000, 0.0013358300000000 ] - [ 0.0008780300000000, -0.0009913900000000, 0.0013358300000000 ] - [ -0.0002258700000000, -0.0001868600000000, 0.0007675900000000 ] - [ -0.0008780300000000, -0.0009913900000000, 0.0013358300000000 ] - [ 0.0008780300000000, 0.0009913900000000, 0.0013358300000000 ] - [ 0.0009189300000000, 0.0026766200000000, -0.0072767900000000 ] - [ -0.0009189300000000, -0.0026766200000000, -0.0072767900000000 ] - [ 0.0002258700000000, 0.0001868600000000, 0.0007675900000000 ] - [ -0.0004636800000000, 0.0001954800000000, 0.0010332300000000 ] - [ 0.0004636800000000, -0.0001954800000000, 0.0010332300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0013677800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007380600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003569400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011031400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.1558893700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008827800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0027105800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0016122600000000 ] - [ 0.0000000000000000, -0.0139289100000000, 0.0151677900000000 ] - [ -0.0007211300000000, 0.0000000000000000, 0.0018760200000000 ] - [ 0.0007211300000000, 0.0000000000000000, 0.0018760200000000 ] - [ 0.0000000000000000, 0.0004489700000000, 0.0030236800000000 ] - [ 0.0000000000000000, -0.0004489700000000, 0.0030236800000000 ] - [ 0.0000000000000000, 0.0139289100000000, 0.0151677900000000 ] - [ -0.0018613800000000, 0.0000000000000000, 0.0040450100000000 ] - [ 0.0018613800000000, 0.0000000000000000, 0.0040450100000000 ]- atom: 43 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0006486300000000, 0.0000000000000000, -0.0031205100000000 ] - [ 0.0000000000000000, 0.0000672400000000, 0.0027039100000000 ] - [ 0.0000000000000000, -0.0000672400000000, 0.0027039100000000 ] - [ 0.0000006600000000, 0.0000000000000000, 0.0003951800000000 ] - [ -0.0000006600000000, 0.0000000000000000, 0.0003951800000000 ] - [ -0.0006486300000000, 0.0000000000000000, -0.0031205100000000 ] - [ 0.0000000000000000, 0.0010886300000000, 0.0033133500000000 ] - [ 0.0000000000000000, -0.0010886300000000, 0.0033133500000000 ] - [ 0.0000000000000000, 0.0826510100000000, -0.0794132300000000 ] - [ -0.0003382900000000, 0.0000000000000000, 0.0028826400000000 ] - [ 0.0003382900000000, 0.0000000000000000, 0.0028826400000000 ] - [ 0.0000000000000000, -0.0007900600000000, 0.0037733300000000 ] - [ 0.0000000000000000, 0.0007900600000000, 0.0037733300000000 ] - [ 0.0000000000000000, -0.0826510100000000, -0.0794132300000000 ] - [ -0.0014975000000000, 0.0000000000000000, 0.0037445300000000 ] - [ 0.0014975000000000, 0.0000000000000000, 0.0037445300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0044646700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100604200000000 ] - [ 0.0006116000000000, 0.0000000000000000, 0.0017588700000000 ] - [ 0.0000000000000000, 0.0004259600000000, -0.0028459900000000 ] - [ 0.0000000000000000, -0.0004259600000000, -0.0028459900000000 ] - [ -0.0006116000000000, 0.0000000000000000, 0.0017588700000000 ] - [ 0.0015298900000000, -0.0028391400000000, 0.0070573900000000 ] - [ 0.0006773000000000, 0.0008087500000000, -0.0012512700000000 ] - [ -0.0006773000000000, -0.0008087500000000, -0.0012512700000000 ] - [ 0.0003930700000000, 0.0004080000000000, -0.0005438600000000 ] - [ -0.0003930700000000, -0.0004080000000000, -0.0005438600000000 ] - [ -0.0015298900000000, 0.0028391400000000, 0.0070573900000000 ] - [ 0.0006592100000000, -0.0003741500000000, -0.0011131900000000 ] - [ -0.0006592100000000, 0.0003741500000000, -0.0011131900000000 ] - [ -0.0003930700000000, 0.0004080000000000, -0.0005438600000000 ] - [ 0.0006592100000000, 0.0003741500000000, -0.0011131900000000 ] - [ -0.0006592100000000, -0.0003741500000000, -0.0011131900000000 ] - [ -0.0015298900000000, -0.0028391400000000, 0.0070573900000000 ] - [ 0.0015298900000000, 0.0028391400000000, 0.0070573900000000 ] - [ 0.0003930700000000, -0.0004080000000000, -0.0005438600000000 ] - [ 0.0006773000000000, -0.0008087500000000, -0.0012512700000000 ] - [ -0.0006773000000000, 0.0008087500000000, -0.0012512700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008343800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0012726700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001868100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005627200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.1553976000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0014280100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0021664400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010633000000000 ] - [ 0.0000000000000000, 0.0136249600000000, -0.0157946400000000 ] - [ 0.0007094000000000, 0.0000000000000000, -0.0028761700000000 ] - [ -0.0007094000000000, 0.0000000000000000, -0.0028761700000000 ] - [ 0.0000000000000000, -0.0004535800000000, -0.0020154500000000 ] - [ 0.0000000000000000, 0.0004535800000000, -0.0020154500000000 ] - [ 0.0000000000000000, -0.0136249600000000, -0.0157946400000000 ] - [ 0.0018583800000000, 0.0000000000000000, -0.0030293100000000 ] - [ -0.0018583800000000, 0.0000000000000000, -0.0030293100000000 ]- atom: 47 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0040126600000000, 0.0059355100000000, 0.0013172500000000 ] - [ -0.0000033800000000, 0.0004553800000000, -0.0003949600000000 ] - [ -0.0000083700000000, -0.0004549500000000, -0.0003950100000000 ] - [ 0.0002199600000000, -0.0000697400000000, 0.0016891200000000 ] - [ -0.0006904900000000, 0.0000702900000000, -0.0009060700000000 ] - [ -0.0049325700000000, -0.0059340000000000, -0.0021031500000000 ] - [ -0.0020535900000000, 0.0004559800000000, 0.0003906900000000 ] - [ -0.0018237900000000, -0.0004545900000000, 0.0003892100000000 ] - [ 0.0298905500000000, -0.0003102000000000, 0.0005186800000000 ] - [ 0.0003525600000000, -0.0000005500000000, -0.0001064500000000 ] - [ -0.0003364800000000, 0.0000001300000000, -0.0000753600000000 ] - [ 0.0003708500000000, 0.0003443100000000, 0.0000872600000000 ] - [ 0.0003744900000000, -0.0003444100000000, 0.0000864200000000 ] - [ 0.0033362600000000, 0.0003650700000000, -0.0000980900000000 ] - [ 0.0000674300000000, -0.0008556900000000, 0.0066070700000000 ] - [ 0.0007545100000000, 0.0008514900000000, -0.0064151100000000 ] - [ 0.0000024400000000, -0.0000006900000000, -0.0000027500000000 ] - [ 0.0300046600000000, -0.0005163900000000, -0.0003325500000000 ] - [ 0.0011662100000000, -0.0009837800000000, -0.0022194600000000 ] - [ 0.0003103100000000, 0.0004600300000000, 0.0000011700000000 ] - [ 0.0002460300000000, -0.0004602300000000, 0.0000026700000000 ] - [ 0.0002459200000000, 0.0009816200000000, 0.0022182300000000 ] - [ 0.0036715900000000, -0.0096576100000000, -0.0139262800000000 ] - [ 0.0001187500000000, 0.0003151200000000, -0.0001114500000000 ] - [ -0.0000979100000000, -0.0003015600000000, -0.0001085200000000 ] - [ 0.0001115100000000, -0.0000599800000000, -0.0001555500000000 ] - [ -0.0004620000000000, -0.0002321900000000, 0.0003329200000000 ] - [ -0.0011433600000000, 0.0018017100000000, -0.0003264700000000 ] - [ 0.0012831300000000, -0.0006959000000000, -0.0014362200000000 ] - [ 0.0010573000000000, -0.0009901900000000, 0.0012035800000000 ] - [ -0.0005040200000000, 0.0002758000000000, 0.0003765500000000 ] - [ 0.0008415600000000, 0.0003747800000000, -0.0009828800000000 ] - [ 0.0014992300000000, 0.0013123500000000, 0.0016560800000000 ] - [ 0.0030347400000000, 0.0093798800000000, 0.0135862800000000 ] - [ -0.0005421700000000, -0.0016024700000000, 0.0001149500000000 ] - [ 0.0001540000000000, 0.0000164400000000, -0.0001134900000000 ] - [ 0.0001169600000000, -0.0003127400000000, -0.0001092000000000 ] - [ -0.0000957200000000, 0.0003008700000000, -0.0001067600000000 ] - [ 0.0033286400000000, -0.0000004500000000, -0.0002699300000000 ] - [ -0.0000010400000000, -0.0000003800000000, -0.0002678400000000 ] - [ 0.0006125900000000, -0.0000006200000000, 0.0002694000000000 ] - [ 0.0004857300000000, -0.0000001400000000, 0.0002699900000000 ] - [ -0.0080101500000000, -0.0000110400000000, -0.0002567200000000 ] - [ -0.0000110200000000, 0.0000016400000000, -0.0002721100000000 ] - [ -0.0000973100000000, 0.0000004000000000, 0.0002752500000000 ] - [ -0.0029099600000000, -0.0000017900000000, 0.0002760700000000 ] - [ -0.0490533400000000, 0.0005144300000000, -0.0007697400000000 ] - [ -0.0000059600000000, -0.0000011300000000, -0.0004977300000000 ] - [ -0.0000000700000000, -0.0000015500000000, -0.0005012700000000 ] - [ -0.0000463900000000, -0.0000011300000000, 0.0005006200000000 ] - [ -0.0000418200000000, 0.0000029000000000, 0.0005038100000000 ] - [ -0.0083988900000000, -0.0000257200000000, -0.0005042700000000 ] - [ 0.0008030000000000, -0.0067870300000000, -0.0138807400000000 ] - [ 0.0008215700000000, 0.0068527200000000, 0.0149728200000000 ]- atom: 47 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0022782300000000, -0.0122753300000000, -0.0026379800000000 ] - [ 0.0000000000000000, 0.0006638800000000, -0.0023416500000000 ] - [ 0.0000000000000000, -0.0006886300000000, -0.0022025800000000 ] - [ 0.0000673600000000, -0.0000474200000000, -0.0022158800000000 ] - [ -0.0000673600000000, -0.0000474200000000, -0.0022158800000000 ] - [ -0.0022782300000000, -0.0122753300000000, -0.0026379800000000 ] - [ 0.0000000000000000, -0.0009998800000000, -0.0012663400000000 ] - [ 0.0000000000000000, 0.0004944500000000, -0.0008168300000000 ] - [ 0.0000000000000000, 0.0345655600000000, 0.0169857300000000 ] - [ 0.0007346300000000, 0.0000221500000000, -0.0019065500000000 ] - [ -0.0007346300000000, 0.0000221500000000, -0.0019065500000000 ] - [ 0.0000000000000000, -0.0003855800000000, -0.0014568700000000 ] - [ 0.0000000000000000, 0.0004892000000000, -0.0016990500000000 ] - [ 0.0000000000000000, -0.0079969100000000, 0.0213504300000000 ] - [ 0.0012592100000000, 0.0011993900000000, -0.0052103100000000 ] - [ -0.0012592100000000, 0.0011993900000000, -0.0052103100000000 ] - [ 0.0000000000000000, 0.0000073900000000, -0.0025984000000000 ] - [ 0.0000000000000000, 0.1794950200000000, 0.1090773300000000 ] - [ 0.0002735000000000, 0.0018568000000000, 0.0030176100000000 ] - [ 0.0000000000000000, 0.0006323700000000, 0.0018744100000000 ] - [ 0.0000000000000000, -0.0005537200000000, 0.0016563500000000 ] - [ -0.0002735000000000, 0.0018568000000000, 0.0030176100000000 ] - [ -0.0107315100000000, 0.0069369900000000, 0.0169550000000000 ] - [ -0.0002389800000000, 0.0000029300000000, 0.0005994700000000 ] - [ 0.0002232900000000, -0.0000193200000000, 0.0005732100000000 ] - [ 0.0007796000000000, 0.0007144600000000, 0.0009337200000000 ] - [ -0.0006905200000000, -0.0005796700000000, 0.0009141700000000 ] - [ -0.0039934000000000, 0.0062837300000000, -0.0039992000000000 ] - [ -0.0011839500000000, 0.0014705400000000, 0.0015407800000000 ] - [ 0.0010134700000000, -0.0016057600000000, 0.0010985400000000 ] - [ -0.0007796000000000, 0.0007144600000000, 0.0009337200000000 ] - [ -0.0010134700000000, -0.0016057600000000, 0.0010985400000000 ] - [ 0.0011839500000000, 0.0014705400000000, 0.0015407800000000 ] - [ 0.0107315100000000, 0.0069369900000000, 0.0169550000000000 ] - [ 0.0039934000000000, 0.0062837300000000, -0.0039992000000000 ] - [ 0.0006905200000000, -0.0005796700000000, 0.0009141700000000 ] - [ -0.0002232900000000, -0.0000193200000000, 0.0005732100000000 ] - [ 0.0002389800000000, 0.0000029300000000, 0.0005994700000000 ] - [ 0.0000000000000000, 0.0026031400000000, -0.0001249100000000 ] - [ 0.0000000000000000, 0.0000335000000000, 0.0003488200000000 ] - [ 0.0000000000000000, -0.0000157600000000, 0.0010996600000000 ] - [ 0.0000000000000000, 0.0002541400000000, 0.0003650700000000 ] - [ 0.0000000000000000, -0.0019744900000000, -0.0140614900000000 ] - [ 0.0000000000000000, -0.0000037100000000, 0.0004452700000000 ] - [ 0.0000000000000000, -0.0000885700000000, 0.0007299900000000 ] - [ 0.0000000000000000, -0.0002197700000000, 0.0021400100000000 ] - [ 0.0000000000000000, -0.2494222900000000, -0.1670653600000000 ] - [ -0.0004234800000000, -0.0000041500000000, 0.0009364800000000 ] - [ 0.0004234800000000, -0.0000041500000000, 0.0009364800000000 ] - [ 0.0000000000000000, 0.0004684900000000, 0.0019094100000000 ] - [ 0.0000000000000000, -0.0004813300000000, 0.0019172900000000 ] - [ 0.0000000000000000, 0.0335728800000000, -0.0096258500000000 ] - [ -0.0042429500000000, 0.0008199800000000, 0.0110807200000000 ] - [ 0.0042429500000000, 0.0008199800000000, 0.0110807200000000 ]- atom: 47 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0013450400000000, 0.0122089200000000, 0.0018537600000000 ] - [ 0.0000000000000000, 0.0002506100000000, 0.0015379400000000 ] - [ 0.0000000000000000, -0.0002235000000000, 0.0013994200000000 ] - [ 0.0008421500000000, 0.0000483600000000, 0.0029831100000000 ] - [ -0.0008421500000000, 0.0000483600000000, 0.0029831100000000 ] - [ 0.0013450400000000, 0.0122089200000000, 0.0018537600000000 ] - [ 0.0000000000000000, 0.0019058800000000, 0.0020325800000000 ] - [ 0.0000000000000000, -0.0013989300000000, 0.0015845100000000 ] - [ 0.0000000000000000, -0.0350651700000000, -0.0162635000000000 ] - [ -0.0000426000000000, -0.0000223200000000, 0.0017115300000000 ] - [ 0.0000426000000000, -0.0000223200000000, 0.0017115300000000 ] - [ 0.0000000000000000, 0.0010714100000000, 0.0016173500000000 ] - [ 0.0000000000000000, -0.0011733600000000, 0.0018555000000000 ] - [ 0.0000000000000000, 0.0088492700000000, -0.0212362500000000 ] - [ -0.0019389700000000, -0.0012018400000000, 0.0053669700000000 ] - [ 0.0019389700000000, -0.0012018400000000, 0.0053669700000000 ] - [ 0.0000000000000000, -0.0000087500000000, 0.0025703500000000 ] - [ 0.0000000000000000, -0.1721315200000000, -0.1018792800000000 ] - [ 0.0006440800000000, -0.0018483000000000, -0.0030036100000000 ] - [ 0.0000000000000000, 0.0002894500000000, -0.0018559500000000 ] - [ 0.0000000000000000, -0.0003668400000000, -0.0016360300000000 ] - [ -0.0006440800000000, -0.0018483000000000, -0.0030036100000000 ] - [ 0.0113813500000000, -0.0070413700000000, -0.0172203400000000 ] - [ 0.0004499500000000, 0.0006113700000000, -0.0008107500000000 ] - [ -0.0004349100000000, -0.0005916200000000, -0.0007841100000000 ] - [ -0.0001614800000000, -0.0004953600000000, -0.0007054100000000 ] - [ 0.0000723000000000, 0.0003625000000000, -0.0006874000000000 ] - [ 0.0033601200000000, -0.0060547600000000, 0.0037340800000000 ] - [ 0.0009624200000000, -0.0008476600000000, -0.0013101700000000 ] - [ -0.0007909400000000, 0.0009827700000000, -0.0008681000000000 ] - [ 0.0001614800000000, -0.0004953600000000, -0.0007054100000000 ] - [ 0.0007909400000000, 0.0009827700000000, -0.0008681000000000 ] - [ -0.0009624200000000, -0.0008476600000000, -0.0013101700000000 ] - [ -0.0113813500000000, -0.0070413700000000, -0.0172203400000000 ] - [ -0.0033601200000000, -0.0060547600000000, 0.0037340800000000 ] - [ -0.0000723000000000, 0.0003625000000000, -0.0006874000000000 ] - [ 0.0004349100000000, -0.0005916200000000, -0.0007841100000000 ] - [ -0.0004499500000000, 0.0006113700000000, -0.0008107500000000 ] - [ 0.0000000000000000, -0.0025888500000000, -0.0004128400000000 ] - [ 0.0000000000000000, -0.0000337700000000, -0.0008780200000000 ] - [ 0.0000000000000000, 0.0000149500000000, -0.0005539500000000 ] - [ 0.0000000000000000, -0.0002520500000000, 0.0001815500000000 ] - [ 0.0000000000000000, 0.0018149600000000, 0.0134932900000000 ] - [ 0.0000000000000000, 0.0000075200000000, -0.0009841300000000 ] - [ 0.0000000000000000, 0.0000895300000000, -0.0001741500000000 ] - [ 0.0000000000000000, 0.0002182400000000, -0.0015811900000000 ] - [ 0.0000000000000000, 0.2408707800000000, 0.1577618500000000 ] - [ 0.0004120200000000, 0.0000019000000000, -0.0019238900000000 ] - [ -0.0004120200000000, 0.0000019000000000, -0.0019238900000000 ] - [ 0.0000000000000000, -0.0004664500000000, -0.0008945600000000 ] - [ 0.0000000000000000, 0.0004849500000000, -0.0008952100000000 ] - [ 0.0000000000000000, -0.0327773700000000, 0.0085059000000000 ] - [ 0.0041707100000000, -0.0008030800000000, -0.0099832700000000 ] - [ -0.0041707100000000, -0.0008030800000000, -0.0099832700000000 ]- atom: 47 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0055139100000000, -0.0115094000000000, -0.0031416500000000 ] - [ 0.0000000000000000, 0.0012240700000000, -0.0068062400000000 ] - [ 0.0000000000000000, -0.0012499900000000, -0.0066601900000000 ] - [ -0.0002239200000000, 0.0000200500000000, -0.0057084200000000 ] - [ 0.0002239200000000, 0.0000200500000000, -0.0057084200000000 ] - [ -0.0055139100000000, -0.0115094000000000, -0.0031416500000000 ] - [ 0.0000000000000000, -0.0019401700000000, -0.0050414300000000 ] - [ 0.0000000000000000, 0.0016106600000000, -0.0051749900000000 ] - [ 0.0000000000000000, 0.0181992000000000, 0.2413057000000000 ] - [ 0.0017024500000000, 0.0000188600000000, -0.0061686900000000 ] - [ -0.0017024500000000, 0.0000188600000000, -0.0061686900000000 ] - [ 0.0000000000000000, -0.0008091300000000, -0.0060048700000000 ] - [ 0.0000000000000000, 0.0008644500000000, -0.0061609700000000 ] - [ 0.0000000000000000, 0.0131076100000000, 0.0283063800000000 ] - [ 0.0028087400000000, 0.0011388200000000, -0.0113114200000000 ] - [ -0.0028087400000000, 0.0011388200000000, -0.0113114200000000 ] - [ 0.0000000000000000, 0.0000000700000000, -0.0088423300000000 ] - [ 0.0000000000000000, 0.0993589700000000, 0.1185082100000000 ] - [ -0.0001812200000000, 0.0017358100000000, 0.0057548400000000 ] - [ 0.0000000000000000, 0.0007030700000000, 0.0060090200000000 ] - [ 0.0000000000000000, -0.0006360000000000, 0.0057300400000000 ] - [ 0.0001812200000000, 0.0017358100000000, 0.0057548400000000 ] - [ -0.0134347700000000, 0.0143997800000000, 0.0154758300000000 ] - [ -0.0010580000000000, -0.0007158100000000, 0.0022409300000000 ] - [ 0.0010392200000000, 0.0006963600000000, 0.0022124700000000 ] - [ 0.0013040900000000, 0.0012351800000000, 0.0024335900000000 ] - [ -0.0012260800000000, -0.0011321600000000, 0.0023901500000000 ] - [ -0.0007539900000000, 0.0019738100000000, -0.0043068300000000 ] - [ -0.0026544000000000, 0.0029575500000000, 0.0037198300000000 ] - [ 0.0020526000000000, -0.0023000600000000, 0.0026988100000000 ] - [ -0.0013040900000000, 0.0012351800000000, 0.0024335900000000 ] - [ -0.0020526000000000, -0.0023000600000000, 0.0026988100000000 ] - [ 0.0026544000000000, 0.0029575500000000, 0.0037198300000000 ] - [ 0.0134347700000000, 0.0143997800000000, 0.0154758300000000 ] - [ 0.0007539900000000, 0.0019738100000000, -0.0043068300000000 ] - [ 0.0012260800000000, -0.0011321600000000, 0.0023901500000000 ] - [ -0.0010392200000000, 0.0006963600000000, 0.0022124700000000 ] - [ 0.0010580000000000, -0.0007158100000000, 0.0022409300000000 ] - [ 0.0000000000000000, 0.0023035500000000, -0.0008167700000000 ] - [ 0.0000000000000000, 0.0000347300000000, 0.0018019200000000 ] - [ 0.0000000000000000, -0.0000290800000000, 0.0022730700000000 ] - [ 0.0000000000000000, 0.0001104000000000, 0.0014599100000000 ] - [ 0.0000000000000000, -0.0237899300000000, 0.0150456500000000 ] - [ 0.0000000000000000, -0.0000031100000000, 0.0020988900000000 ] - [ 0.0000000000000000, -0.0000486400000000, 0.0027897800000000 ] - [ 0.0000000000000000, -0.0001007000000000, 0.0038047500000000 ] - [ 0.0000000000000000, -0.1638767600000000, -0.4295178200000000 ] - [ -0.0014329100000000, -0.0000046400000000, 0.0043273400000000 ] - [ 0.0014329100000000, -0.0000046400000000, 0.0043273400000000 ] - [ 0.0000000000000000, 0.0013962000000000, 0.0053589200000000 ] - [ 0.0000000000000000, -0.0013986100000000, 0.0053606900000000 ] - [ 0.0000000000000000, 0.0088724400000000, -0.0238054700000000 ] - [ -0.0106098200000000, 0.0145342000000000, 0.0188723000000000 ] - [ 0.0106098200000000, 0.0145342000000000, 0.0188723000000000 ]- atom: 47 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0046143000000000, 0.0116076500000000, 0.0023658200000000 ] - [ 0.0000000000000000, -0.0003089600000000, 0.0060481700000000 ] - [ 0.0000000000000000, 0.0003370500000000, 0.0059038600000000 ] - [ 0.0011428300000000, -0.0000193500000000, 0.0065029100000000 ] - [ -0.0011428300000000, -0.0000193500000000, 0.0065029100000000 ] - [ 0.0046143000000000, 0.0116076500000000, 0.0023658200000000 ] - [ 0.0000000000000000, 0.0028581700000000, 0.0058370200000000 ] - [ 0.0000000000000000, -0.0025301600000000, 0.0059723400000000 ] - [ 0.0000000000000000, -0.0210972900000000, -0.2576781000000000 ] - [ -0.0010240200000000, -0.0000208000000000, 0.0060146500000000 ] - [ 0.0010240200000000, -0.0000208000000000, 0.0060146500000000 ] - [ 0.0000000000000000, 0.0014952600000000, 0.0062001000000000 ] - [ 0.0000000000000000, -0.0015513000000000, 0.0063531200000000 ] - [ 0.0000000000000000, -0.0124602900000000, -0.0288617300000000 ] - [ -0.0034996800000000, -0.0011366600000000, 0.0115010800000000 ] - [ 0.0034996800000000, -0.0011366600000000, 0.0115010800000000 ] - [ 0.0000000000000000, -0.0000034300000000, 0.0088680500000000 ] - [ 0.0000000000000000, -0.0943049900000000, -0.1161289000000000 ] - [ 0.0011078600000000, -0.0017522300000000, -0.0057763000000000 ] - [ 0.0000000000000000, 0.0002214200000000, -0.0060290500000000 ] - [ 0.0000000000000000, -0.0002880500000000, -0.0057479200000000 ] - [ -0.0011078600000000, -0.0017522300000000, -0.0057763000000000 ] - [ 0.0142893300000000, -0.0147877300000000, -0.0159638800000000 ] - [ 0.0012736900000000, 0.0013365200000000, -0.0024720800000000 ] - [ -0.0012571900000000, -0.0013146500000000, -0.0024438900000000 ] - [ -0.0006911100000000, -0.0010251700000000, -0.0022154000000000 ] - [ 0.0006130100000000, 0.0009216900000000, -0.0021734400000000 ] - [ 0.0001584600000000, -0.0017957700000000, 0.0041418300000000 ] - [ 0.0024401900000000, -0.0023413100000000, -0.0034932500000000 ] - [ -0.0018419500000000, 0.0016867500000000, -0.0024805100000000 ] - [ 0.0006911100000000, -0.0010251700000000, -0.0022154000000000 ] - [ 0.0018419500000000, 0.0016867500000000, -0.0024805100000000 ] - [ -0.0024401900000000, -0.0023413100000000, -0.0034932500000000 ] - [ -0.0142893300000000, -0.0147877300000000, -0.0159638800000000 ] - [ -0.0001584600000000, -0.0017957700000000, 0.0041418300000000 ] - [ -0.0006130100000000, 0.0009216900000000, -0.0021734400000000 ] - [ 0.0012571900000000, -0.0013146500000000, -0.0024438900000000 ] - [ -0.0012736900000000, 0.0013365200000000, -0.0024720800000000 ] - [ 0.0000000000000000, -0.0023274700000000, 0.0002873300000000 ] - [ 0.0000000000000000, -0.0000342500000000, -0.0023483000000000 ] - [ 0.0000000000000000, 0.0000280900000000, -0.0017373200000000 ] - [ 0.0000000000000000, -0.0001090000000000, -0.0009215100000000 ] - [ 0.0000000000000000, 0.0241591700000000, -0.0159166000000000 ] - [ 0.0000000000000000, 0.0000058800000000, -0.0026543500000000 ] - [ 0.0000000000000000, 0.0000486200000000, -0.0022481700000000 ] - [ 0.0000000000000000, 0.0000987400000000, -0.0032662400000000 ] - [ 0.0000000000000000, 0.1609358200000000, 0.4430928900000000 ] - [ 0.0014265100000000, 0.0000013200000000, -0.0053535900000000 ] - [ -0.0014265100000000, 0.0000013200000000, -0.0053535900000000 ] - [ 0.0000000000000000, -0.0014064500000000, -0.0043675700000000 ] - [ 0.0000000000000000, 0.0014137600000000, -0.0043620700000000 ] - [ 0.0000000000000000, -0.0092567500000000, 0.0229113100000000 ] - [ 0.0104516200000000, -0.0143220500000000, -0.0177571300000000 ] - [ -0.0104516200000000, -0.0143220500000000, -0.0177571300000000 ]